Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4141.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= 4143. 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 11-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=chlorobenzene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=14,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=14,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97143 7.92195 6.65456 F -2.03619 10.79387 2.81978 F 2.32773 9.44583 -0.09147 O 1.08827 8.43127 4.42072 N 1.13071 11.16912 5.10853 N 2.09442 10.87775 6.01054 N 2.77842 12.52599 4.62594 N -0.48172 7.38389 6.48611 N 3.75781 4.26731 12.01374 C 3.0556 11.71517 5.67988 C 1.563 12.15036 4.29295 C -0.10857 10.42719 5.09634 C -0.05945 9.19289 4.15597 C -1.34362 8.32354 4.35833 C -1.34036 7.09699 3.43547 C -1.46418 7.87134 5.79034 C -2.18871 7.23698 8.02425 C -0.8677 7.02346 7.76234 C 2.98121 4.73822 11.29746 C 0.12614 6.44724 8.68537 C -0.10916 6.39728 10.06259 C 0.82051 5.83698 10.92042 C 2.01453 5.31995 10.41068 C 2.26404 5.37473 9.03762 C 1.32623 5.93423 8.18652 C 0.04472 9.65932 2.70738 C 1.15639 9.33007 1.93668 C 1.24726 9.77864 0.63031 C 0.26577 10.5568 0.04263 C -0.84812 10.89398 0.80081 C -0.93555 10.44295 2.10409 H 3.9899 11.74868 6.22168 H 0.96353 12.55285 3.48892 H 0.98481 8.04911 5.31032 H -2.21029 8.94555 4.12259 H -2.73857 7.01176 8.92496 H -1.02025 6.81758 10.47377 H 0.63338 5.80408 11.98748 H 3.19209 4.97629 8.64425 H 1.51515 5.97344 7.12096 H 1.94612 8.72982 2.36727 H 0.37865 10.88757 -0.98257 H -1.6505 11.50015 0.39749 H -0.92244 11.09098 4.80233 H -0.27418 10.10258 6.12337 H -0.44211 6.50287 3.60919 H -2.2166 6.47251 3.62338 H -1.35605 7.40189 2.38774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7382 estimate D2E/DX2 ! ! R2 R(1,17) 1.7199 estimate D2E/DX2 ! ! R3 R(2,31) 1.359 estimate D2E/DX2 ! ! R4 R(3,28) 1.3413 estimate D2E/DX2 ! ! R5 R(4,13) 1.4026 estimate D2E/DX2 ! ! R6 R(4,34) 0.9737 estimate D2E/DX2 ! ! R7 R(5,6) 1.3518 estimate D2E/DX2 ! ! R8 R(5,11) 1.3472 estimate D2E/DX2 ! ! R9 R(5,12) 1.4444 estimate D2E/DX2 ! ! R10 R(6,10) 1.317 estimate D2E/DX2 ! ! R11 R(7,10) 1.3583 estimate D2E/DX2 ! ! R12 R(7,11) 1.315 estimate D2E/DX2 ! ! R13 R(8,16) 1.2988 estimate D2E/DX2 ! ! R14 R(8,18) 1.3812 estimate D2E/DX2 ! ! R15 R(9,19) 1.1567 estimate D2E/DX2 ! ! R16 R(10,32) 1.0805 estimate D2E/DX2 ! ! R17 R(11,33) 1.0807 estimate D2E/DX2 ! ! R18 R(12,13) 1.5525 estimate D2E/DX2 ! ! R19 R(12,44) 1.0906 estimate D2E/DX2 ! ! R20 R(12,45) 1.0898 estimate D2E/DX2 ! ! R21 R(13,14) 1.5639 estimate D2E/DX2 ! ! R22 R(13,26) 1.5254 estimate D2E/DX2 ! ! R23 R(14,15) 1.535 estimate D2E/DX2 ! ! R24 R(14,16) 1.5065 estimate D2E/DX2 ! ! R25 R(14,35) 1.0925 estimate D2E/DX2 ! ! R26 R(15,46) 1.0909 estimate D2E/DX2 ! ! R27 R(15,47) 1.0923 estimate D2E/DX2 ! ! R28 R(15,48) 1.0913 estimate D2E/DX2 ! ! R29 R(17,18) 1.3636 estimate D2E/DX2 ! ! R30 R(17,36) 1.079 estimate D2E/DX2 ! ! R31 R(18,20) 1.4737 estimate D2E/DX2 ! ! R32 R(19,23) 1.435 estimate D2E/DX2 ! ! R33 R(20,21) 1.3981 estimate D2E/DX2 ! ! R34 R(20,25) 1.3972 estimate D2E/DX2 ! ! R35 R(21,22) 1.3835 estimate D2E/DX2 ! ! R36 R(21,37) 1.0843 estimate D2E/DX2 ! ! R37 R(22,23) 1.3974 estimate D2E/DX2 ! ! R38 R(22,38) 1.0838 estimate D2E/DX2 ! ! R39 R(23,24) 1.3966 estimate D2E/DX2 ! ! R40 R(24,25) 1.3845 estimate D2E/DX2 ! ! R41 R(24,39) 1.0839 estimate D2E/DX2 ! ! R42 R(25,40) 1.0829 estimate D2E/DX2 ! ! R43 R(26,27) 1.3922 estimate D2E/DX2 ! ! R44 R(26,31) 1.3925 estimate D2E/DX2 ! ! R45 R(27,28) 1.3842 estimate D2E/DX2 ! ! R46 R(27,41) 1.0814 estimate D2E/DX2 ! ! R47 R(28,29) 1.3836 estimate D2E/DX2 ! ! R48 R(29,30) 1.389 estimate D2E/DX2 ! ! R49 R(29,42) 1.0831 estimate D2E/DX2 ! ! R50 R(30,31) 1.3819 estimate D2E/DX2 ! ! R51 R(30,43) 1.0835 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4114 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.3745 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.4028 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.4363 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.1149 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.458 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.3907 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.4291 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.1778 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.6603 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1605 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5698 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9363 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.4931 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.7267 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.2629 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.9875 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.1342 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.8058 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.7814 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0759 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.22 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.8223 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.7304 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.5285 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.4219 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.3865 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.8274 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.8774 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.3784 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.0806 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2102 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.95 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.5923 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.7281 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7712 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.475 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.262 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.6102 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.2256 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.1464 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.5057 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.0638 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.4136 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0394 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4937 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4605 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.1634 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.9458 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8903 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.809 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.073 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1076 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8558 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4451 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6968 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0105 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2048 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7845 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9471 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6928 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.3599 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7095 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2001 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0896 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.5264 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.3741 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.0889 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.8837 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.6029 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5123 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7063 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8441 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4496 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.2669 estimate D2E/DX2 ! ! A76 A(28,29,42) 119.9911 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.7419 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0978 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.7699 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1323 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.1643 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.6223 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.213 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8853 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1704 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0707 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.4571 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4249 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.2025 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 67.21 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.965 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.9537 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.2103 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 177.9825 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.3151 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.994 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -177.8033 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.5058 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.0478 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.1524 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 29.094 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 86.2042 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -36.5956 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -153.654 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.0464 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.5344 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1347 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7085 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.264 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.9414 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3041 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -178.7993 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6509 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.7931 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.9588 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.4261 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.2065 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.2699 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.2627 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 55.1047 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.9608 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 53.5065 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.874 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.1408 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.8805 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.824 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.4784 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5003 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.7952 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 58.6493 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.3294 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.0339 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.3765 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.8378 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.8152 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -60.9705 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.2353 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.979 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 56.9613 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.0988 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.8944 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.8945 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.2431 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.2498 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 175.9286 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.9338 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.073 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 136.1905 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.4395 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -100.6217 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.7484 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 18.0972 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -163.5327 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6899 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.7616 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.8095 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2622 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 162.8856 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -17.3551 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -18.0884 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 161.6709 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0484 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.1378 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7134 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.1004 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2204 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.4436 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5443 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7917 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3692 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.8121 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4559 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.987 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9906 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1521 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5435 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.295 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8432 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0438 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3186 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7944 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.034 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6951 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8522 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.1911 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -178.9514 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.6612 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1034 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.5093 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.9065 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 178.8627 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7316 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0375 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9047 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1023 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4863 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5068 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9787 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.1026 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0283 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8904 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0392 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9772 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9563 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1057 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8068 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0343 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.2535 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.974 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= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971431 7.921949 6.654557 2 9 0 -2.036185 10.793871 2.819781 3 9 0 2.327730 9.445829 -0.091472 4 8 0 1.088271 8.431270 4.420719 5 7 0 1.130706 11.169125 5.108527 6 7 0 2.094415 10.877748 6.010537 7 7 0 2.778416 12.525991 4.625935 8 7 0 -0.481716 7.383889 6.486110 9 7 0 3.757805 4.267311 12.013736 10 6 0 3.055603 11.715174 5.679884 11 6 0 1.562998 12.150356 4.292947 12 6 0 -0.108573 10.427194 5.096336 13 6 0 -0.059446 9.192891 4.155966 14 6 0 -1.343615 8.323537 4.358328 15 6 0 -1.340360 7.096988 3.435472 16 6 0 -1.464175 7.871342 5.790339 17 6 0 -2.188713 7.236975 8.024249 18 6 0 -0.867695 7.023463 7.762335 19 6 0 2.981209 4.738223 11.297457 20 6 0 0.126137 6.447244 8.685368 21 6 0 -0.109157 6.397283 10.062585 22 6 0 0.820511 5.836982 10.920420 23 6 0 2.014533 5.319946 10.410684 24 6 0 2.264037 5.374731 9.037618 25 6 0 1.326233 5.934231 8.186520 26 6 0 0.044721 9.659316 2.707384 27 6 0 1.156387 9.330071 1.936677 28 6 0 1.247261 9.778641 0.630305 29 6 0 0.265772 10.556804 0.042633 30 6 0 -0.848124 10.893978 0.800808 31 6 0 -0.935545 10.442948 2.104094 32 1 0 3.989898 11.748681 6.221678 33 1 0 0.963534 12.552848 3.488924 34 1 0 0.984813 8.049108 5.310323 35 1 0 -2.210295 8.945550 4.122592 36 1 0 -2.738567 7.011760 8.924955 37 1 0 -1.020249 6.817582 10.473771 38 1 0 0.633375 5.804083 11.987478 39 1 0 3.192088 4.976287 8.644252 40 1 0 1.515150 5.973442 7.120963 41 1 0 1.946118 8.729817 2.367265 42 1 0 0.378647 10.887570 -0.982567 43 1 0 -1.650500 11.500150 0.397486 44 1 0 -0.922435 11.090980 4.802327 45 1 0 -0.274180 10.102579 6.123371 46 1 0 -0.442114 6.502872 3.609191 47 1 0 -2.216603 6.472508 3.623380 48 1 0 -1.356050 7.401891 2.387735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.881406 0.000000 3 F 8.712762 5.416306 0.000000 4 O 4.661611 4.231679 4.788053 0.000000 5 N 5.455446 3.925350 5.607371 2.823248 0.000000 6 N 5.900365 5.220136 6.272108 3.086276 1.351761 7 N 7.640239 5.426123 5.651942 4.434574 2.188362 8 N 2.552756 5.242740 7.443733 2.797804 4.338854 9 N 9.346646 12.676558 13.243799 9.061946 10.110321 10 C 7.187745 5.912300 6.244059 4.029878 2.080828 11 C 6.634582 4.118785 5.207918 3.751439 1.347168 12 C 4.110993 3.005469 5.814809 2.423346 1.444445 13 C 4.042018 2.873330 4.878864 1.402646 2.495864 14 C 2.843189 2.991543 5.876992 2.435071 3.844793 15 C 3.701819 3.811849 5.604576 2.940964 5.048523 16 C 1.738176 4.206256 7.173092 2.950315 4.251311 17 C 1.719853 6.305653 9.546843 5.015017 5.914540 18 C 2.541683 6.325360 8.818213 4.119966 5.312515 19 C 8.193080 11.563568 12.340838 8.031895 9.115027 20 C 3.986712 7.614060 9.532651 4.800968 6.008254 21 C 4.704453 8.689168 10.878278 6.115684 6.989308 22 C 6.076471 9.917248 11.685771 7.003438 7.893419 23 C 6.763043 10.197744 11.287882 6.813074 7.943986 24 C 6.291059 9.301639 9.995908 5.660443 7.092052 25 C 4.976731 7.982722 9.047622 4.524720 6.075886 26 C 5.262679 2.372766 3.618190 2.352150 3.037166 27 C 6.424958 3.621477 2.344959 2.642527 3.666526 28 C 7.585267 4.074986 1.341320 4.025907 4.690576 29 C 7.819174 3.614935 2.346044 4.935791 5.175551 30 C 6.899838 2.344731 3.602686 4.787307 4.748465 31 C 5.586321 1.358957 4.057551 3.675518 3.717976 32 H 7.955587 6.985574 6.922557 4.761104 3.122494 33 H 6.852037 3.541196 4.932934 4.227435 2.136761 34 H 4.180311 4.781522 5.738784 0.973728 3.129938 35 H 2.835125 2.268021 6.213074 3.351701 4.132631 36 H 2.457107 7.216014 10.624877 6.078473 6.842520 37 H 4.428672 8.684847 11.390391 6.609787 7.235218 38 H 6.776432 10.773635 12.729265 8.022773 8.737905 39 H 7.115109 9.752107 9.850726 5.848178 7.423065 40 H 4.913616 7.372156 8.045929 3.676202 5.585053 41 H 6.573873 4.508196 2.589148 2.245374 3.758941 42 H 8.851192 4.505335 2.582942 5.977665 6.143801 43 H 7.327982 2.552469 4.503957 5.753720 5.480747 44 H 4.203796 2.293295 6.100767 3.355983 2.077319 45 H 3.508913 3.807395 6.769456 2.747466 2.034977 46 H 4.205411 4.645095 5.479775 2.592176 5.147396 47 H 3.443643 4.399148 6.579645 3.923607 5.955531 48 H 4.591915 3.486370 4.888188 3.341759 5.270552 6 7 8 9 10 6 N 0.000000 7 N 2.258691 0.000000 8 N 4.366883 6.366312 0.000000 9 N 9.083124 11.124055 7.631595 0.000000 10 C 1.317003 1.358332 5.650014 9.802114 0.000000 11 C 2.202737 1.314999 5.631166 11.250340 2.083470 12 C 2.427327 3.600129 3.366365 10.037104 3.465751 13 C 3.304133 4.402714 2.979995 10.028823 4.288096 14 C 4.590625 5.892654 2.480577 10.053991 5.709889 15 C 5.720383 6.917774 3.182134 10.372318 6.759402 16 C 4.663746 6.404777 1.298820 8.887563 5.934277 17 C 5.971218 8.012153 2.302454 7.752160 7.283760 18 C 5.167050 7.308142 1.381172 6.860469 6.460729 19 C 8.150564 10.256689 6.491568 1.156683 8.957707 20 C 5.536985 7.775908 2.466480 5.386943 6.735413 21 C 6.430349 8.686559 3.728722 4.826714 7.583122 22 C 7.151161 9.391314 4.873584 3.505268 8.186085 23 C 7.089206 9.272212 5.088556 2.591682 8.022670 24 C 6.282928 8.418316 4.252772 3.509273 7.218183 25 C 5.455581 7.631376 2.874297 4.831019 6.534007 26 C 4.073898 4.401335 4.442238 11.378440 4.704011 27 C 4.457750 4.480736 5.212326 11.573506 4.827767 28 C 5.556312 5.085020 6.558556 12.894188 5.702500 29 C 6.250025 5.585493 7.221117 13.966364 6.395590 30 C 5.983316 5.517867 6.691610 13.815102 6.302288 31 C 4.962863 4.948965 5.363382 12.584396 5.507640 32 H 2.096655 2.149022 6.254332 9.464286 1.080542 33 H 3.231622 2.141801 6.147358 12.211900 3.143049 34 H 3.118128 4.871127 1.993915 8.180906 4.226676 35 H 5.082150 6.161181 3.318582 10.944144 6.150257 36 H 6.840863 8.906482 3.343624 7.699053 8.137874 37 H 6.790179 9.011824 4.063516 5.630735 7.973727 38 H 7.974995 10.196939 5.831318 3.482014 8.977412 39 H 6.555043 8.562478 4.893972 3.489428 7.363335 40 H 5.061700 7.124388 2.525841 5.646203 6.116959 41 H 4.231906 4.495025 4.966969 10.781956 4.595297 42 H 7.200518 6.316535 8.294404 14.971654 7.227674 43 H 6.776291 6.208657 7.441841 14.713973 7.077950 44 H 3.256781 3.973244 4.095349 10.975952 4.121227 45 H 2.494767 4.175354 2.750623 9.219743 3.726204 46 H 5.598212 6.905327 3.009057 9.657817 6.609833 47 H 6.609806 7.912015 3.469247 10.533495 7.714332 48 H 6.091961 6.954117 4.190640 11.341825 6.993235 11 12 13 14 15 11 C 0.000000 12 C 2.531575 0.000000 13 C 3.376046 1.552486 0.000000 14 C 4.805956 2.548599 1.563911 0.000000 15 C 5.890779 3.919954 2.559817 1.534958 0.000000 16 C 5.451231 2.975177 2.528029 1.506543 2.482006 17 C 7.220752 4.803869 4.829389 3.915838 4.668637 18 C 6.650560 4.389670 4.285508 3.674773 4.353224 19 C 10.296320 8.964655 8.949332 8.928051 9.276343 20 C 7.340533 5.364349 5.299859 4.940033 5.489462 21 C 8.317612 6.395609 6.534986 6.145965 6.776730 22 C 9.183321 7.473500 7.602255 7.343531 7.891858 23 C 9.180691 7.670323 7.643467 7.545179 7.941459 24 C 8.301352 6.833035 6.618719 6.603512 6.880544 25 C 7.338677 5.638672 5.365104 5.243274 5.570923 26 C 3.320310 2.514006 1.525383 2.537203 3.002347 27 C 3.697479 3.575926 2.534228 3.623191 3.669713 28 C 4.374891 4.712148 3.805374 4.767402 4.664334 29 C 4.720950 5.069206 4.345749 5.118870 5.105031 30 C 4.425724 4.383650 3.843539 4.416857 4.647675 31 C 3.734841 3.104455 2.557415 3.120897 3.623795 32 H 3.125890 4.450864 5.215018 6.606818 7.603476 33 H 1.080653 2.872558 3.575017 4.895495 5.922600 34 H 4.264925 2.626133 1.931646 2.530451 3.134969 35 H 4.953538 2.749669 2.165281 1.092523 2.155482 36 H 8.146418 5.765447 5.888827 4.951841 5.665392 37 H 8.562373 6.540433 6.817617 6.306434 7.051113 38 H 10.017244 8.331355 8.561343 8.274060 8.871530 39 H 8.547225 7.293453 6.963974 7.081372 7.223008 40 H 6.793690 5.154755 4.651388 4.618185 4.795742 41 H 3.943998 3.814534 2.726935 3.866748 3.822059 42 H 5.552330 6.115749 5.428479 6.169733 6.069808 43 H 5.091557 5.060431 4.688397 5.086582 5.358487 44 H 2.749386 1.090607 2.182951 2.834302 4.242043 45 H 3.304401 1.089771 2.178147 2.724713 4.170746 46 H 6.031755 4.209888 2.771570 2.165348 1.090870 47 H 6.853587 4.717301 3.512472 2.174526 1.092285 48 H 5.890551 4.247961 2.831167 2.175505 1.091313 16 17 18 19 20 16 C 0.000000 17 C 2.432639 0.000000 18 C 2.227881 1.363552 0.000000 19 C 7.739911 6.609519 5.703812 0.000000 20 C 3.596990 2.533631 1.473676 4.230272 0.000000 21 C 4.718157 3.030586 2.501726 3.718568 1.398065 22 C 5.972951 4.404908 3.772437 2.453170 2.418684 23 C 6.321283 5.199745 4.268836 1.435002 2.795274 24 C 5.538723 4.931719 3.761969 2.454863 2.417639 25 C 4.156977 3.752109 2.485896 3.721197 1.397234 26 C 3.870172 6.254999 5.773452 10.326155 6.786776 27 C 4.883231 7.254604 6.584500 10.584859 7.410596 28 C 6.133158 8.540281 7.932837 11.924786 8.788582 29 C 6.575754 8.986209 8.565223 12.957644 9.571042 30 C 5.866112 8.206641 7.965182 12.756832 9.104335 31 C 4.525595 6.848133 6.611594 11.506640 7.772129 32 H 6.705723 7.860025 6.949642 8.713639 7.007400 33 H 5.753849 7.665790 7.224233 11.229985 8.061183 34 H 2.501911 4.253965 3.239768 7.126944 3.833304 35 H 2.119433 4.259416 4.329518 9.804693 5.702576 36 H 3.491242 1.079042 2.202722 6.596482 2.929609 37 H 4.820997 2.746153 2.723517 4.584088 2.156325 38 H 6.861327 5.071937 4.646712 2.669178 3.402187 39 H 6.181177 5.869253 4.631473 2.672198 3.400803 40 H 3.774780 4.016347 2.681763 4.595454 2.145043 41 H 4.907598 7.164278 6.319491 9.836288 6.959949 42 H 7.639757 10.051911 9.641473 13.978082 10.641862 43 H 6.502755 8.753962 8.654161 13.637659 9.867993 44 H 3.411117 5.180502 5.030839 9.888512 6.143435 45 H 2.550572 3.935792 3.538279 8.132960 4.481691 46 H 2.770329 4.804399 4.207225 8.598986 5.108187 47 H 2.686744 4.466860 4.387944 9.429552 5.577884 48 H 3.436537 5.700071 5.409993 10.261096 6.539756 21 22 23 24 25 21 C 0.000000 22 C 1.383510 0.000000 23 C 2.406634 1.397443 0.000000 24 C 2.779968 2.417103 1.396626 0.000000 25 C 2.407152 2.781982 2.407905 1.384516 0.000000 26 C 8.047578 9.092087 9.058207 7.959579 6.748293 27 C 8.731164 9.644798 9.414155 8.203351 7.114852 28 C 10.111447 11.027477 10.776107 9.545217 8.478332 29 C 10.855488 11.870581 11.746460 10.571504 9.424206 30 C 10.322153 11.435213 11.472330 10.391952 9.158366 31 C 8.965930 10.100805 10.195467 9.165037 7.901903 32 H 7.758368 8.189712 7.923287 7.178813 6.690556 33 H 9.069436 10.017507 10.066292 9.165407 8.124349 34 H 5.148717 6.032718 5.875571 4.762503 3.586333 35 H 6.796467 8.065944 8.398469 7.545056 6.171757 36 H 2.930116 4.246059 5.259428 5.264846 4.269538 37 H 1.084349 2.132948 3.384789 3.864051 3.393789 38 H 2.146731 1.083843 2.151340 3.397805 3.865782 39 H 3.863822 3.397957 2.150586 1.083869 2.146763 40 H 3.386909 3.864844 3.390974 2.143094 1.082885 41 H 8.299567 9.099008 8.736618 7.473372 6.485622 42 H 11.932980 12.937727 12.785958 11.590953 10.464494 43 H 11.037623 12.202848 12.324428 11.291423 10.025440 44 H 7.096656 8.250662 8.566463 7.795306 6.565160 45 H 5.410532 6.511939 6.818566 6.106384 4.918641 46 H 6.462840 7.449275 7.327669 6.169585 4.939873 47 H 6.775718 7.929360 8.080743 7.113032 5.802041 48 H 7.840109 8.943885 8.947795 7.838071 6.555500 26 27 28 29 30 26 C 0.000000 27 C 1.392190 0.000000 28 C 2.403039 1.384226 0.000000 29 C 2.820505 2.425999 1.383552 0.000000 30 C 2.440614 2.784613 2.379850 1.388985 0.000000 31 C 1.392465 2.375437 2.716247 2.388671 1.381892 32 H 5.681561 5.678001 6.531965 7.312338 7.315928 33 H 3.134892 3.582311 3.993548 4.043264 3.641418 34 H 3.201849 3.612726 4.996272 5.878275 5.638144 35 H 2.756333 4.032447 4.984456 5.037173 4.084866 36 H 7.308518 8.329542 9.609562 10.024422 9.200389 37 H 8.338248 9.161458 10.526314 11.155459 10.498231 38 H 10.066255 10.664180 12.048209 12.860902 12.379154 39 H 8.190426 8.251732 9.542971 10.662708 10.623653 40 H 5.935277 6.186476 7.528608 8.524723 8.351114 41 H 2.143586 1.081381 2.146034 3.400788 3.865898 42 H 3.903313 3.398922 2.141394 1.083135 2.164586 43 H 3.405594 3.867424 3.378582 2.165161 1.083476 44 H 2.715481 3.954017 4.882170 4.934761 4.007055 45 H 3.459356 4.491291 5.709071 6.121539 5.411599 46 H 3.318645 3.653158 4.739031 5.445714 5.228161 47 H 4.013525 4.731564 5.646890 5.972052 5.421166 48 H 2.675874 3.199011 3.938874 4.252445 3.869237 31 32 33 34 35 31 C 0.000000 32 H 6.551292 0.000000 33 H 3.158470 4.156141 0.000000 34 H 4.438260 4.852622 4.858150 0.000000 35 H 2.818071 7.120821 4.846372 3.524632 0.000000 36 H 7.845259 8.661314 8.599979 5.291995 5.203970 37 H 9.121510 8.215693 9.252932 5.674339 6.803083 38 H 11.030043 8.935824 10.857267 7.053229 8.933740 39 H 9.470766 7.236759 9.431232 5.042755 8.086173 40 H 7.152018 6.347163 7.535554 2.805007 5.630506 41 H 3.362746 5.305382 4.103554 3.170026 4.517021 42 H 3.384120 8.104554 4.807232 6.929990 6.044560 43 H 2.131044 8.111539 4.183101 6.556717 4.551458 44 H 2.774992 5.155399 2.723778 3.626105 2.592970 45 H 4.087523 4.571835 3.804742 2.542214 3.015025 46 H 4.246527 7.347539 6.212288 2.705701 3.058876 47 H 4.440015 8.550427 6.863081 3.947215 2.522933 48 H 3.083067 7.884977 5.755471 3.800007 2.474338 36 37 38 39 40 36 H 0.000000 37 H 2.321455 0.000000 38 H 4.712486 2.460277 0.000000 39 H 6.276513 4.947857 4.290620 0.000000 40 H 4.735673 4.287440 4.948654 2.475247 0.000000 41 H 8.240224 8.841460 10.140597 7.419029 5.511895 42 H 11.085933 12.238031 13.933011 11.641923 9.545024 43 H 9.697797 11.129024 13.114464 11.576726 9.261263 44 H 6.077371 7.101885 9.055287 8.311387 6.124303 45 H 4.845125 5.502164 7.327242 6.681970 4.609410 46 H 5.812918 6.896067 8.475888 6.394507 4.055086 47 H 5.354431 6.962629 8.861563 7.530058 5.138885 48 H 6.693191 8.114072 9.933069 8.106363 5.717316 41 42 43 44 45 41 H 0.000000 42 H 4.281850 0.000000 43 H 4.948781 2.529276 0.000000 44 H 4.442208 5.932890 4.483316 0.000000 45 H 4.574115 7.178910 6.052538 1.772661 0.000000 46 H 3.493611 6.401833 6.062016 4.764978 4.393995 47 H 4.899134 6.887877 6.000337 4.939137 4.816677 48 H 3.559230 5.149570 4.565470 4.430311 4.734885 46 47 48 46 H 0.000000 47 H 1.774805 0.000000 48 H 1.770726 1.769498 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316413 0.0724699 0.0653340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.8640836364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3003 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1692. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1281 222. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77424394 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00453 -24.79776 -24.78455 -19.22436 -14.49803 Alpha occ. eigenvalues -- -14.43203 -14.43048 -14.41659 -14.39927 -10.35744 Alpha occ. eigenvalues -- -10.35325 -10.34886 -10.34797 -10.32855 -10.31844 Alpha occ. eigenvalues -- -10.31341 -10.31280 -10.31180 -10.30717 -10.30637 Alpha occ. eigenvalues -- -10.29915 -10.29407 -10.29277 -10.29119 -10.29038 Alpha occ. eigenvalues -- -10.28516 -10.28396 -10.28224 -10.28073 -10.27790 Alpha occ. eigenvalues -- -10.25839 -8.06697 -6.03184 -6.02793 -6.02504 Alpha occ. eigenvalues -- -1.31328 -1.30582 -1.16837 -1.12281 -1.07291 Alpha occ. eigenvalues -- -0.99860 -0.99045 -0.96782 -0.96655 -0.92905 Alpha occ. eigenvalues -- -0.91219 -0.90010 -0.88569 -0.86229 -0.85101 Alpha occ. eigenvalues -- -0.84025 -0.82350 -0.81565 -0.75578 -0.74086 Alpha occ. eigenvalues -- -0.72582 -0.71225 -0.70693 -0.70164 -0.68253 Alpha occ. eigenvalues -- -0.67078 -0.66886 -0.63818 -0.63706 -0.61870 Alpha occ. eigenvalues -- -0.61267 -0.60887 -0.59634 -0.59025 -0.57531 Alpha occ. eigenvalues -- -0.56427 -0.55494 -0.55145 -0.54306 -0.53842 Alpha occ. eigenvalues -- -0.53315 -0.53115 -0.52094 -0.51512 -0.51326 Alpha occ. eigenvalues -- -0.50689 -0.50393 -0.50139 -0.49493 -0.49318 Alpha occ. eigenvalues -- -0.48523 -0.47776 -0.47384 -0.46793 -0.45338 Alpha occ. eigenvalues -- -0.45118 -0.44657 -0.44504 -0.43878 -0.43423 Alpha occ. eigenvalues -- -0.42851 -0.42695 -0.42081 -0.41315 -0.40681 Alpha occ. eigenvalues -- -0.40189 -0.39745 -0.36567 -0.36184 -0.35152 Alpha occ. eigenvalues -- -0.34807 -0.34721 -0.34526 -0.32921 -0.32391 Alpha occ. eigenvalues -- -0.32016 -0.30015 -0.28716 Alpha virt. eigenvalues -- -0.02257 0.01147 0.02336 0.03035 0.04358 Alpha virt. eigenvalues -- 0.05711 0.06040 0.08543 0.08755 0.10903 Alpha virt. eigenvalues -- 0.12677 0.13355 0.14602 0.15066 0.15695 Alpha virt. eigenvalues -- 0.16448 0.17190 0.17932 0.18170 0.18760 Alpha virt. eigenvalues -- 0.19782 0.20070 0.20348 0.20716 0.21319 Alpha virt. eigenvalues -- 0.21554 0.22115 0.22471 0.22709 0.23015 Alpha virt. eigenvalues -- 0.23734 0.24199 0.25068 0.25496 0.26228 Alpha virt. eigenvalues -- 0.27388 0.27905 0.28146 0.28784 0.30007 Alpha virt. eigenvalues -- 0.30141 0.31088 0.31871 0.32274 0.33242 Alpha virt. eigenvalues -- 0.34032 0.35045 0.35570 0.36076 0.37100 Alpha virt. eigenvalues -- 0.37969 0.38266 0.39342 0.40155 0.41439 Alpha virt. eigenvalues -- 0.41993 0.43811 0.44424 0.45220 0.45885 Alpha virt. eigenvalues -- 0.48725 0.49038 0.49867 0.51906 0.52947 Alpha virt. eigenvalues -- 0.54026 0.54559 0.54907 0.55724 0.56417 Alpha virt. eigenvalues -- 0.56997 0.57817 0.58184 0.58376 0.59216 Alpha virt. eigenvalues -- 0.59412 0.59890 0.60370 0.61248 0.61543 Alpha virt. eigenvalues -- 0.62012 0.62318 0.62680 0.63426 0.63626 Alpha virt. eigenvalues -- 0.63674 0.64123 0.64347 0.64999 0.65224 Alpha virt. eigenvalues -- 0.65428 0.65682 0.66122 0.67376 0.67745 Alpha virt. eigenvalues -- 0.68695 0.69091 0.70119 0.70522 0.71075 Alpha virt. eigenvalues -- 0.71272 0.71773 0.72193 0.73408 0.73864 Alpha virt. eigenvalues -- 0.75375 0.75645 0.75784 0.76994 0.77674 Alpha virt. eigenvalues -- 0.78030 0.79013 0.79488 0.80673 0.81978 Alpha virt. eigenvalues -- 0.82309 0.82754 0.83521 0.83899 0.84180 Alpha virt. eigenvalues -- 0.84625 0.85040 0.85082 0.85676 0.86795 Alpha virt. eigenvalues -- 0.87214 0.87422 0.87608 0.88081 0.89041 Alpha virt. eigenvalues -- 0.89208 0.89387 0.90076 0.90626 0.91374 Alpha virt. eigenvalues -- 0.91983 0.92418 0.93002 0.93293 0.94053 Alpha virt. eigenvalues -- 0.94404 0.94620 0.95612 0.96153 0.97070 Alpha virt. eigenvalues -- 0.97853 0.98035 0.99194 0.99699 0.99947 Alpha virt. eigenvalues -- 1.00971 1.01935 1.02137 1.03457 1.04077 Alpha virt. eigenvalues -- 1.05498 1.06315 1.07389 1.07559 1.07863 Alpha virt. eigenvalues -- 1.08806 1.10550 1.12454 1.13993 1.15550 Alpha virt. eigenvalues -- 1.16271 1.16747 1.16985 1.17672 1.18768 Alpha virt. eigenvalues -- 1.19654 1.20803 1.22244 1.23054 1.23725 Alpha virt. eigenvalues -- 1.25100 1.25849 1.26537 1.26854 1.28396 Alpha virt. eigenvalues -- 1.28902 1.29470 1.30638 1.32933 1.33611 Alpha virt. eigenvalues -- 1.34018 1.34907 1.35405 1.36850 1.38093 Alpha virt. eigenvalues -- 1.39683 1.40062 1.40696 1.41913 1.42190 Alpha virt. eigenvalues -- 1.42995 1.43316 1.44133 1.44640 1.44984 Alpha virt. eigenvalues -- 1.45124 1.45951 1.46798 1.47130 1.48821 Alpha virt. eigenvalues -- 1.49369 1.49756 1.50331 1.52006 1.53236 Alpha virt. eigenvalues -- 1.53533 1.54877 1.56062 1.56532 1.57181 Alpha virt. eigenvalues -- 1.57834 1.58712 1.59138 1.60173 1.60857 Alpha virt. eigenvalues -- 1.61743 1.63769 1.65701 1.66656 1.68869 Alpha virt. eigenvalues -- 1.70368 1.72806 1.73639 1.74367 1.75991 Alpha virt. eigenvalues -- 1.76516 1.79928 1.81803 1.82151 1.82751 Alpha virt. eigenvalues -- 1.83562 1.84343 1.84887 1.85889 1.86683 Alpha virt. eigenvalues -- 1.87101 1.87314 1.88718 1.88935 1.89917 Alpha virt. eigenvalues -- 1.90169 1.91079 1.91931 1.93072 1.93594 Alpha virt. eigenvalues -- 1.93943 1.94853 1.95539 1.96686 1.97736 Alpha virt. eigenvalues -- 1.98720 1.98906 2.00018 2.00502 2.00776 Alpha virt. eigenvalues -- 2.01052 2.01324 2.01820 2.02298 2.03334 Alpha virt. eigenvalues -- 2.03622 2.03993 2.04354 2.05065 2.05544 Alpha virt. eigenvalues -- 2.07362 2.07987 2.08915 2.10047 2.11977 Alpha virt. eigenvalues -- 2.12360 2.13496 2.13924 2.14135 2.15044 Alpha virt. eigenvalues -- 2.16366 2.16978 2.17412 2.18294 2.18449 Alpha virt. eigenvalues -- 2.18777 2.20613 2.21267 2.22316 2.23075 Alpha virt. eigenvalues -- 2.23736 2.25206 2.28071 2.29028 2.29803 Alpha virt. eigenvalues -- 2.30136 2.31118 2.31892 2.33666 2.34049 Alpha virt. eigenvalues -- 2.34707 2.35179 2.35907 2.36689 2.37218 Alpha virt. eigenvalues -- 2.37748 2.39098 2.39562 2.39903 2.40662 Alpha virt. eigenvalues -- 2.41745 2.41921 2.43149 2.43411 2.44202 Alpha virt. eigenvalues -- 2.46481 2.46593 2.47411 2.47501 2.48279 Alpha virt. eigenvalues -- 2.48371 2.50239 2.51125 2.51859 2.53005 Alpha virt. eigenvalues -- 2.54342 2.55601 2.56009 2.56468 2.57151 Alpha virt. eigenvalues -- 2.57750 2.58321 2.58862 2.60094 2.60917 Alpha virt. eigenvalues -- 2.62695 2.64241 2.64609 2.64983 2.66004 Alpha virt. eigenvalues -- 2.66282 2.67195 2.68828 2.69415 2.70233 Alpha virt. eigenvalues -- 2.70866 2.72001 2.72428 2.72979 2.73259 Alpha virt. eigenvalues -- 2.73707 2.75982 2.76172 2.77420 2.77730 Alpha virt. eigenvalues -- 2.78924 2.80460 2.81771 2.82549 2.82944 Alpha virt. eigenvalues -- 2.84794 2.85045 2.87210 2.88669 2.89287 Alpha virt. eigenvalues -- 2.90350 2.91130 2.92019 2.93543 2.95487 Alpha virt. eigenvalues -- 2.96759 2.98328 2.98950 3.00279 3.01665 Alpha virt. eigenvalues -- 3.03575 3.04334 3.09054 3.10960 3.12969 Alpha virt. eigenvalues -- 3.13263 3.13989 3.15309 3.15828 3.19995 Alpha virt. eigenvalues -- 3.21064 3.24822 3.25211 3.26764 3.28653 Alpha virt. eigenvalues -- 3.30169 3.32032 3.33418 3.36310 3.40243 Alpha virt. eigenvalues -- 3.43108 3.43993 3.45655 3.46981 3.52927 Alpha virt. eigenvalues -- 3.54038 3.55111 3.55728 3.56410 3.58563 Alpha virt. eigenvalues -- 3.59426 3.63871 3.65277 3.83533 3.86865 Alpha virt. eigenvalues -- 3.91285 4.01492 4.09671 4.11421 4.11794 Alpha virt. eigenvalues -- 4.15598 4.16676 4.18835 4.20627 4.20932 Alpha virt. eigenvalues -- 4.24441 4.28376 4.30450 4.32563 4.36592 Alpha virt. eigenvalues -- 4.39511 4.43790 4.46099 4.48552 4.49857 Alpha virt. eigenvalues -- 4.51193 4.53358 4.58835 4.69685 4.70358 Alpha virt. eigenvalues -- 4.74044 4.81691 4.92519 4.97528 5.36552 Alpha virt. eigenvalues -- 5.80416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.324262 -0.000075 0.000000 -0.000373 -0.000009 -0.000003 2 F -0.000075 9.093292 0.000000 0.000020 -0.000011 -0.000001 3 F 0.000000 0.000000 9.078452 0.000000 -0.000000 -0.000000 4 O -0.000373 0.000020 0.000000 8.225204 -0.002653 0.002693 5 N -0.000009 -0.000011 -0.000000 -0.002653 6.660891 0.300308 6 N -0.000003 -0.000001 -0.000000 0.002693 0.300308 6.752660 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.077265 -0.068393 8 N -0.085112 -0.000000 0.000000 -0.016208 -0.000002 -0.000052 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000359 -0.118412 0.491120 11 C 0.000000 -0.000001 -0.000001 0.000764 0.396395 -0.104143 12 C 0.001326 -0.007834 0.000000 -0.058226 0.254100 -0.051254 13 C 0.001243 0.002634 -0.000030 0.235451 -0.050539 -0.002452 14 C -0.053996 -0.008468 0.000000 -0.046268 0.003785 0.000005 15 C 0.000129 -0.000117 -0.000000 -0.006591 -0.000089 0.000000 16 C 0.321176 0.000297 -0.000000 -0.010015 0.000087 -0.000051 17 C 0.310379 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073825 0.000000 0.000000 0.000444 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004179 0.000000 0.000000 0.000080 -0.000000 -0.000004 21 C 0.000247 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000016 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 -0.000000 -0.000000 -0.000102 0.000000 0.000003 26 C -0.000194 -0.063563 0.003561 -0.050206 -0.003794 -0.000025 27 C 0.000003 0.002789 -0.040497 -0.007561 0.000840 0.000020 28 C 0.000000 -0.000053 0.299602 0.000857 -0.000009 0.000001 29 C 0.000000 0.002793 -0.045468 -0.000003 0.000012 0.000000 30 C -0.000001 -0.044040 0.003294 -0.000065 -0.000002 0.000001 31 C -0.000029 0.288013 0.000113 0.003090 -0.001024 -0.000015 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005405 -0.048280 33 H -0.000000 -0.000091 -0.000000 0.000028 -0.043743 0.003494 34 H 0.000975 0.000001 0.000000 0.286787 -0.000779 0.003327 35 H -0.002245 0.017276 0.000000 0.003569 0.000012 -0.000002 36 H -0.028919 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000051 -0.000000 0.000000 0.000083 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.001007 0.016691 -0.000033 0.000004 42 H -0.000000 -0.000018 -0.001175 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000023 -0.000017 0.000000 0.000000 0.000000 44 H 0.000102 0.016008 -0.000000 0.003330 -0.031862 0.002955 45 H -0.000831 0.000138 -0.000000 -0.002301 -0.033669 0.005102 46 H 0.000133 -0.000005 0.000000 0.012220 -0.000002 -0.000000 47 H 0.002948 -0.000002 0.000000 0.000183 0.000001 0.000000 48 H -0.000243 0.000049 -0.000000 0.000037 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085112 -0.000000 -0.000000 0.000000 0.001326 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007834 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.016208 -0.000000 0.000359 0.000764 -0.058226 5 N -0.077265 -0.000002 -0.000000 -0.118412 0.396395 0.254100 6 N -0.068393 -0.000052 -0.000000 0.491120 -0.104143 -0.051254 7 N 6.712985 0.000000 0.000000 0.466324 0.524226 0.005765 8 N 0.000000 6.920703 -0.000000 0.000000 -0.000003 -0.005910 9 N 0.000000 -0.000000 6.651040 -0.000000 -0.000000 0.000000 10 C 0.466324 0.000000 -0.000000 4.664339 -0.117799 0.007753 11 C 0.524226 -0.000003 -0.000000 -0.117799 4.665223 -0.037606 12 C 0.005765 -0.005910 0.000000 0.007753 -0.037606 5.021892 13 C 0.000027 -0.002641 -0.000000 0.000278 -0.003894 0.340930 14 C 0.000000 -0.058304 0.000000 0.000005 0.000120 -0.065802 15 C 0.000000 -0.005107 -0.000000 -0.000000 -0.000000 0.004870 16 C -0.000000 0.427975 0.000000 0.000001 -0.000009 -0.008125 17 C 0.000000 -0.101070 -0.000000 0.000000 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0.002646 -0.000087 -0.000040 -0.000031 35 H 0.000002 0.000909 0.000142 0.004916 -0.003107 -0.003442 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000070 0.000000 -0.000000 41 H 0.000009 -0.000027 -0.000017 0.000060 0.000003 0.000003 42 H -0.005418 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.555223 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.553774 -0.021125 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.021125 0.546239 -0.000009 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000009 0.566013 -0.027462 -0.025994 47 H -0.000000 -0.000000 -0.000003 -0.027462 0.579729 -0.026895 48 H -0.000000 -0.000006 -0.000004 -0.025994 -0.026895 0.571344 Mulliken charges: 1 1 S 0.278664 2 F -0.298991 3 F -0.296827 4 O -0.591221 5 N -0.257939 6 N -0.287011 7 N -0.491660 8 N -0.507012 9 N -0.489020 10 C 0.198772 11 C 0.273347 12 C -0.076078 13 C 0.270231 14 C -0.121371 15 C -0.309199 16 C 0.085707 17 C -0.343412 18 C 0.255905 19 C 0.231920 20 C 0.096703 21 C -0.133670 22 C -0.092928 23 C 0.082577 24 C -0.089366 25 C -0.123759 26 C -0.012079 27 C -0.161273 28 C 0.346021 29 C -0.147575 30 C -0.137632 31 C 0.302781 32 H 0.129587 33 H 0.154318 34 H 0.337631 35 H 0.132240 36 H 0.171220 37 H 0.122721 38 H 0.137050 39 H 0.137088 40 H 0.132308 41 H 0.144312 42 H 0.133597 43 H 0.135779 44 H 0.150535 45 H 0.152613 46 H 0.129764 47 H 0.120127 48 H 0.124507 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278664 2 F -0.298991 3 F -0.296827 4 O -0.253590 5 N -0.257939 6 N -0.287011 7 N -0.491660 8 N -0.507012 9 N -0.489020 10 C 0.328359 11 C 0.427665 12 C 0.227070 13 C 0.270231 14 C 0.010868 15 C 0.065200 16 C 0.085707 17 C -0.172192 18 C 0.255905 19 C 0.231920 20 C 0.096703 21 C -0.010949 22 C 0.044122 23 C 0.082577 24 C 0.047722 25 C 0.008549 26 C -0.012079 27 C -0.016962 28 C 0.346021 29 C -0.013978 30 C -0.001853 31 C 0.302781 Electronic spatial extent (au): = 99887.1558 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3704 Y= 0.7391 Z= -3.0405 Tot= 10.8322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6986 YY= -190.6656 ZZ= -229.1488 XY= -84.7337 XZ= -79.0900 YZ= -7.5793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8057 YY= 15.8387 ZZ= -22.6445 XY= -84.7337 XZ= -79.0900 YZ= -7.5793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.3196 YYY= -4983.0000 ZZZ= -3840.4818 XYY= -886.6800 XXY= -1670.3585 XXZ= -1199.0255 XZZ= -898.4501 YZZ= -1555.5795 YYZ= -1194.2294 XYZ= -490.0336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4082.1676 YYYY= -91400.8382 ZZZZ= -58055.8486 XXXY= -2113.9071 XXXZ= -2717.6378 YYYX= -10501.5312 YYYZ= -26817.2088 ZZZX= -11404.6632 ZZZY= -23794.3922 XXYY= -16053.3482 XXZZ= -10716.8010 YYZZ= -21595.4344 XXYZ= -8411.8786 YYXZ= -4403.0446 ZZXY= -4822.1540 N-N= 3.121864083636D+03 E-N=-1.044415329628D+04 KE= 1.781629401447D+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 0.000854066 -0.000481072 0.000463668 2 9 0.001054419 -0.000323335 -0.000493980 3 9 0.002528531 -0.000763864 -0.001381708 4 8 0.002944771 0.000074735 0.000745733 5 7 0.001261905 0.001882051 -0.001799337 6 7 0.000662268 0.001152014 -0.001019149 7 7 0.002441891 0.000102505 0.001118045 8 7 0.001754471 0.000181617 -0.000535337 9 7 0.000911154 -0.000471109 0.000769184 10 6 0.002209593 0.000092547 0.001466223 11 6 -0.004613745 -0.002375285 -0.000236723 12 6 -0.002389144 -0.000896531 -0.000170458 13 6 -0.001952934 0.000621614 -0.000807505 14 6 -0.000041575 0.000340677 0.000107153 15 6 0.000159372 0.000180507 -0.000157955 16 6 -0.001514856 0.000394641 0.000171385 17 6 -0.000067180 -0.000046821 -0.000052804 18 6 -0.000468761 0.000247518 -0.000075932 19 6 -0.001359301 0.000756636 -0.001269357 20 6 -0.000268821 -0.000010826 -0.000191124 21 6 -0.000671713 0.000443756 0.000739815 22 6 -0.000114137 -0.000076858 0.001255112 23 6 -0.000312808 0.000169071 -0.000231794 24 6 0.001380696 -0.000495602 -0.000599784 25 6 0.000421517 -0.000058958 -0.000254550 26 6 -0.000149387 0.000197433 0.000380047 27 6 0.000478823 0.000156354 -0.000354860 28 6 -0.003063412 0.000861989 0.001870637 29 6 0.000422612 -0.000113226 -0.000287307 30 6 -0.000143615 0.000023310 0.000040957 31 6 -0.000716384 0.000233152 0.000344952 32 1 0.000294074 0.000010747 0.000201514 33 1 -0.000229426 -0.000109964 0.000292996 34 1 -0.001449086 -0.001295826 0.000539659 35 1 0.000325503 -0.000293916 0.000128827 36 1 -0.000324616 0.000140183 0.000053196 37 1 0.000191057 -0.000283340 0.000117667 38 1 -0.000441733 0.000184745 -0.000124255 39 1 -0.000117732 0.000030930 -0.000376129 40 1 0.000287533 -0.000255539 0.000085212 41 1 -0.000048852 -0.000148623 -0.000414079 42 1 -0.000316338 0.000136129 -0.000039049 43 1 0.000195734 -0.000012336 -0.000185924 44 1 0.000430632 -0.000182112 0.000424912 45 1 -0.000398869 0.000182377 -0.000300670 46 1 -0.000045444 -0.000356389 0.000053539 47 1 0.000186778 0.000285116 0.000035453 48 1 -0.000177531 -0.000030823 -0.000046113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613745 RMS 0.000929434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003976983 RMS 0.000590370 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00304 0.00430 0.00679 Eigenvalues --- 0.01104 0.01114 0.01243 0.01460 0.01626 Eigenvalues --- 0.01626 0.01657 0.01685 0.01715 0.01811 Eigenvalues --- 0.02035 0.02122 0.02128 0.02177 0.02183 Eigenvalues --- 0.02203 0.02212 0.02213 0.02222 0.02238 Eigenvalues --- 0.02241 0.02243 0.02253 0.02265 0.02269 Eigenvalues --- 0.02273 0.02285 0.02298 0.02302 0.02384 Eigenvalues --- 0.02478 0.02541 0.02574 0.03984 0.04216 Eigenvalues --- 0.04666 0.04988 0.05380 0.05556 0.05619 Eigenvalues --- 0.05813 0.05952 0.07287 0.09570 0.12869 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16277 Eigenvalues --- 0.16670 0.17328 0.17845 0.22000 0.22026 Eigenvalues --- 0.22382 0.22968 0.23133 0.23501 0.23680 Eigenvalues --- 0.23973 0.24000 0.24603 0.24977 0.24994 Eigenvalues --- 0.24994 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26502 0.27441 0.28970 Eigenvalues --- 0.29854 0.30993 0.31701 0.32903 0.34523 Eigenvalues --- 0.34550 0.34661 0.34712 0.34743 0.34839 Eigenvalues --- 0.35304 0.35474 0.35531 0.35534 0.35578 Eigenvalues --- 0.35618 0.35648 0.35828 0.35916 0.35929 Eigenvalues --- 0.36110 0.38982 0.40279 0.42179 0.42771 Eigenvalues --- 0.43203 0.43551 0.45185 0.46063 0.46065 Eigenvalues --- 0.47023 0.47085 0.47177 0.47231 0.47426 Eigenvalues --- 0.48240 0.48380 0.48591 0.49945 0.51853 Eigenvalues --- 0.52622 0.53159 0.54184 0.56910 0.59043 Eigenvalues --- 0.62561 0.64676 1.29989 RFO step: Lambda=-5.53065307D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04697974 RMS(Int)= 0.00043673 Iteration 2 RMS(Cart)= 0.00074854 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00045 0.00000 -0.00143 -0.00143 3.28324 R2 3.25005 -0.00063 0.00000 -0.00199 -0.00199 3.24806 R3 2.56806 -0.00120 0.00000 -0.00225 -0.00225 2.56581 R4 2.53473 0.00297 0.00000 0.00521 0.00521 2.53994 R5 2.65062 0.00213 0.00000 0.00471 0.00471 2.65532 R6 1.84008 0.00116 0.00000 0.00219 0.00219 1.84227 R7 2.55446 0.00146 0.00000 0.00239 0.00239 2.55684 R8 2.54578 -0.00255 0.00000 -0.00477 -0.00477 2.54101 R9 2.72961 0.00213 0.00000 0.00545 0.00545 2.73506 R10 2.48877 0.00025 0.00000 0.00044 0.00044 2.48921 R11 2.56688 0.00013 0.00000 0.00053 0.00053 2.56740 R12 2.48499 0.00398 0.00000 0.00641 0.00641 2.49140 R13 2.45441 0.00068 0.00000 0.00105 0.00106 2.45547 R14 2.61004 0.00045 0.00000 0.00098 0.00098 2.61102 R15 2.18581 0.00128 0.00000 0.00098 0.00098 2.18680 R16 2.04193 0.00036 0.00000 0.00099 0.00099 2.04292 R17 2.04214 -0.00013 0.00000 -0.00037 -0.00037 2.04177 R18 2.93377 -0.00012 0.00000 -0.00045 -0.00045 2.93332 R19 2.06095 -0.00055 0.00000 -0.00157 -0.00157 2.05938 R20 2.05937 -0.00028 0.00000 -0.00079 -0.00079 2.05857 R21 2.95536 -0.00072 0.00000 -0.00273 -0.00273 2.95264 R22 2.88256 0.00059 0.00000 0.00196 0.00196 2.88451 R23 2.90065 0.00000 0.00000 0.00001 0.00001 2.90066 R24 2.84695 -0.00017 0.00000 -0.00055 -0.00055 2.84641 R25 2.06457 -0.00045 0.00000 -0.00131 -0.00131 2.06326 R26 2.06145 0.00016 0.00000 0.00047 0.00047 2.06192 R27 2.06412 -0.00031 0.00000 -0.00088 -0.00088 2.06324 R28 2.06228 0.00004 0.00000 0.00011 0.00011 2.06239 R29 2.57674 0.00011 0.00000 0.00019 0.00019 2.57693 R30 2.03909 0.00018 0.00000 0.00050 0.00050 2.03960 R31 2.78484 -0.00008 0.00000 -0.00023 -0.00023 2.78461 R32 2.71176 -0.00073 0.00000 -0.00180 -0.00180 2.70996 R33 2.64196 0.00086 0.00000 0.00186 0.00186 2.64382 R34 2.64039 0.00102 0.00000 0.00220 0.00220 2.64259 R35 2.61446 -0.00016 0.00000 -0.00033 -0.00033 2.61412 R36 2.04912 -0.00023 0.00000 -0.00064 -0.00064 2.04849 R37 2.64078 0.00082 0.00000 0.00179 0.00179 2.64258 R38 2.04817 -0.00005 0.00000 -0.00015 -0.00015 2.04802 R39 2.63924 0.00067 0.00000 0.00144 0.00144 2.64068 R40 2.61636 -0.00026 0.00000 -0.00055 -0.00055 2.61580 R41 2.04822 0.00002 0.00000 0.00007 0.00007 2.04829 R42 2.04636 -0.00004 0.00000 -0.00012 -0.00012 2.04624 R43 2.63086 0.00049 0.00000 0.00107 0.00107 2.63193 R44 2.63138 0.00004 0.00000 0.00012 0.00012 2.63149 R45 2.61581 -0.00019 0.00000 -0.00040 -0.00040 2.61541 R46 2.04351 -0.00012 0.00000 -0.00033 -0.00033 2.04318 R47 2.61453 -0.00015 0.00000 -0.00035 -0.00035 2.61419 R48 2.62480 -0.00019 0.00000 -0.00042 -0.00042 2.62438 R49 2.04683 0.00005 0.00000 0.00013 0.00013 2.04696 R50 2.61140 0.00019 0.00000 0.00040 0.00040 2.61179 R51 2.04747 -0.00008 0.00000 -0.00023 -0.00023 2.04724 A1 1.56052 0.00029 0.00000 0.00076 0.00077 1.56129 A2 1.87404 -0.00140 0.00000 -0.00871 -0.00871 1.86533 A3 1.90944 -0.00038 0.00000 -0.00223 -0.00223 1.90721 A4 2.10201 0.00143 0.00000 0.00609 0.00610 2.10810 A5 2.27093 -0.00106 0.00000 -0.00384 -0.00384 2.26709 A6 1.78823 0.00187 0.00000 0.00692 0.00692 1.79515 A7 1.78706 0.00072 0.00000 0.00443 0.00443 1.79148 A8 1.96226 -0.00077 0.00000 -0.00269 -0.00269 1.95957 A9 2.01023 -0.00193 0.00000 -0.00792 -0.00792 2.00231 A10 2.12337 0.00094 0.00000 0.00385 0.00385 2.12723 A11 2.14956 0.00098 0.00000 0.00408 0.00408 2.15363 A12 1.92981 -0.00029 0.00000 -0.00119 -0.00119 1.92861 A13 2.14564 -0.00017 0.00000 -0.00137 -0.00137 2.14427 A14 2.20772 0.00046 0.00000 0.00255 0.00255 2.21027 A15 1.96745 -0.00075 0.00000 -0.00308 -0.00308 1.96437 A16 1.90700 -0.00013 0.00000 -0.00354 -0.00354 1.90345 A17 1.84983 0.00062 0.00000 0.00602 0.00603 1.85586 A18 1.92221 0.00050 0.00000 0.00174 0.00173 1.92393 A19 1.91647 0.00007 0.00000 0.00151 0.00151 1.91798 A20 1.89859 -0.00030 0.00000 -0.00259 -0.00258 1.89601 A21 1.92119 0.00001 0.00000 -0.00286 -0.00289 1.91830 A22 1.92370 -0.00066 0.00000 -0.00687 -0.00691 1.91680 A23 1.86440 0.00055 0.00000 0.00738 0.00740 1.87180 A24 1.91516 -0.00005 0.00000 -0.00308 -0.00310 1.91206 A25 1.91163 -0.00033 0.00000 0.00028 0.00029 1.91193 A26 1.92723 0.00050 0.00000 0.00540 0.00541 1.93264 A27 1.94406 0.00042 0.00000 0.00085 0.00084 1.94490 A28 1.93430 -0.00118 0.00000 -0.00922 -0.00922 1.92508 A29 1.88282 0.00035 0.00000 0.00427 0.00427 1.88709 A30 1.90901 0.00048 0.00000 0.00084 0.00082 1.90984 A31 1.90382 -0.00037 0.00000 0.00039 0.00038 1.90420 A32 1.88862 0.00029 0.00000 0.00312 0.00313 1.89175 A33 1.91899 0.00037 0.00000 0.00296 0.00296 1.92194 A34 1.93020 -0.00035 0.00000 -0.00320 -0.00320 1.92700 A35 1.93257 0.00008 0.00000 0.00085 0.00084 1.93341 A36 1.89841 -0.00009 0.00000 -0.00126 -0.00126 1.89715 A37 1.89325 -0.00002 0.00000 0.00180 0.00180 1.89504 A38 1.88953 0.00001 0.00000 -0.00115 -0.00115 1.88838 A39 1.98287 0.00024 0.00000 0.00111 0.00110 1.98398 A40 2.13324 0.00098 0.00000 0.00393 0.00391 2.13715 A41 2.16676 -0.00121 0.00000 -0.00483 -0.00484 2.16192 A42 1.92869 -0.00016 0.00000 -0.00093 -0.00094 1.92775 A43 2.11296 -0.00022 0.00000 -0.00139 -0.00139 2.11158 A44 2.24124 0.00039 0.00000 0.00240 0.00240 2.24364 A45 1.99036 0.00041 0.00000 0.00176 0.00176 1.99212 A46 2.08556 -0.00013 0.00000 -0.00055 -0.00056 2.08500 A47 2.20715 -0.00028 0.00000 -0.00117 -0.00117 2.20598 A48 2.11470 -0.00034 0.00000 -0.00140 -0.00140 2.11330 A49 2.09345 -0.00008 0.00000 -0.00039 -0.00039 2.09306 A50 2.07503 0.00042 0.00000 0.00180 0.00180 2.07682 A51 2.10851 -0.00027 0.00000 -0.00106 -0.00106 2.10746 A52 2.09567 0.00038 0.00000 0.00208 0.00208 2.09775 A53 2.07882 -0.00011 0.00000 -0.00097 -0.00098 2.07784 A54 2.09188 -0.00048 0.00000 -0.00200 -0.00200 2.08988 A55 2.10216 -0.00026 0.00000 -0.00212 -0.00212 2.10005 A56 2.08910 0.00074 0.00000 0.00412 0.00412 2.09323 A57 2.09458 -0.00037 0.00000 -0.00156 -0.00156 2.09302 A58 2.09797 -0.00065 0.00000 -0.00267 -0.00267 2.09530 A59 2.09063 0.00103 0.00000 0.00423 0.00423 2.09486 A60 2.09347 -0.00073 0.00000 -0.00317 -0.00317 2.09030 A61 2.08903 0.00076 0.00000 0.00407 0.00407 2.09310 A62 2.10068 -0.00004 0.00000 -0.00090 -0.00090 2.09978 A63 2.10678 0.00002 0.00000 0.00022 0.00022 2.10700 A64 2.08043 0.00038 0.00000 0.00231 0.00231 2.08274 A65 2.09596 -0.00040 0.00000 -0.00253 -0.00253 2.09343 A66 2.10358 0.00077 0.00000 0.00304 0.00304 2.10662 A67 2.13583 -0.00026 0.00000 -0.00108 -0.00108 2.13475 A68 2.04359 -0.00052 0.00000 -0.00192 -0.00192 2.04167 A69 2.09236 0.00002 0.00000 0.00015 0.00015 2.09251 A70 2.08746 0.00032 0.00000 0.00201 0.00200 2.08947 A71 2.10334 -0.00034 0.00000 -0.00213 -0.00213 2.10120 A72 2.07182 -0.00050 0.00000 -0.00197 -0.00197 2.06985 A73 2.07422 0.00009 0.00000 0.00038 0.00038 2.07460 A74 2.13715 0.00041 0.00000 0.00158 0.00159 2.13873 A75 2.06415 -0.00029 0.00000 -0.00142 -0.00142 2.06273 A76 2.09424 0.00049 0.00000 0.00289 0.00289 2.09713 A77 2.12480 -0.00020 0.00000 -0.00147 -0.00147 2.12333 A78 2.07865 0.00005 0.00000 0.00020 0.00020 2.07885 A79 2.12529 -0.00028 0.00000 -0.00173 -0.00173 2.12356 A80 2.07925 0.00024 0.00000 0.00153 0.00153 2.08078 A81 2.07981 -0.00035 0.00000 -0.00145 -0.00145 2.07836 A82 2.05290 0.00002 0.00000 0.00004 0.00004 2.05294 A83 2.15047 0.00033 0.00000 0.00140 0.00140 2.15188 A84 3.13959 0.00009 0.00000 0.00530 0.00530 3.14489 A85 3.14457 -0.00011 0.00000 -0.00681 -0.00681 3.13776 D1 -0.00123 -0.00002 0.00000 -0.00240 -0.00240 -0.00364 D2 3.11466 0.00007 0.00000 0.00643 0.00646 3.12112 D3 0.00742 0.00002 0.00000 0.00143 0.00144 0.00885 D4 -3.11022 -0.00006 0.00000 -0.00182 -0.00181 -3.11204 D5 1.17304 0.00072 0.00000 0.04581 0.04582 1.21886 D6 -0.94187 0.00121 0.00000 0.05598 0.05596 -0.88591 D7 -3.03606 0.00065 0.00000 0.04890 0.04891 -2.98716 D8 0.00367 0.00000 0.00000 -0.00020 -0.00020 0.00347 D9 3.10638 -0.00002 0.00000 0.00041 0.00041 3.10679 D10 -0.00550 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-0.00153 0.00983 D29 3.13798 0.00002 0.00000 0.00067 0.00068 3.13866 D30 0.87194 0.00080 0.00000 0.05606 0.05606 0.92801 D31 2.99195 -0.00005 0.00000 0.04367 0.04368 3.03563 D32 -1.17297 0.00032 0.00000 0.04859 0.04859 -1.12438 D33 3.00668 0.00047 0.00000 0.05061 0.05060 3.05728 D34 -1.15650 -0.00038 0.00000 0.03822 0.03822 -1.11828 D35 0.96176 -0.00001 0.00000 0.04314 0.04313 1.00489 D36 -1.18614 0.00045 0.00000 0.04944 0.04944 -1.13670 D37 0.93387 -0.00040 0.00000 0.03706 0.03706 0.97092 D38 3.05213 -0.00003 0.00000 0.04197 0.04197 3.09410 D39 -1.03220 -0.00042 0.00000 -0.02299 -0.02297 -1.05518 D40 1.09747 -0.00033 0.00000 -0.02778 -0.02776 1.06971 D41 -3.12107 -0.00044 0.00000 -0.02668 -0.02667 3.13545 D42 3.13249 0.00003 0.00000 -0.01300 -0.01301 3.11948 D43 -1.02102 0.00012 0.00000 -0.01779 -0.01780 -1.03882 D44 1.04362 0.00001 0.00000 -0.01669 -0.01671 1.02692 D45 1.02362 0.00015 0.00000 -0.01482 -0.01482 1.00880 D46 -3.12989 0.00024 0.00000 -0.01961 -0.01961 3.13369 D47 -1.06524 0.00013 0.00000 -0.01851 -0.01852 -1.08376 D48 -0.02402 0.00000 0.00000 0.02161 0.02162 -0.00240 D49 3.13876 -0.00002 0.00000 0.01975 0.01976 -3.12466 D50 2.05626 0.00015 0.00000 0.02261 0.02261 2.07887 D51 -1.06414 0.00013 0.00000 0.02075 0.02075 -1.04339 D52 -2.11596 0.00019 0.00000 0.02241 0.02240 -2.09356 D53 1.04683 0.00017 0.00000 0.02055 0.02054 1.06737 D54 0.99416 -0.00030 0.00000 0.00241 0.00241 0.99657 D55 3.09096 -0.00040 0.00000 0.00070 0.00070 3.09166 D56 -1.09771 -0.00057 0.00000 -0.00228 -0.00228 -1.10000 D57 -1.15008 0.00057 0.00000 0.01294 0.01294 -1.13713 D58 0.94672 0.00047 0.00000 0.01123 0.01123 0.95795 D59 3.04123 0.00031 0.00000 0.00825 0.00825 3.04948 D60 3.07053 0.00016 0.00000 0.00845 0.00845 3.07899 D61 -1.11585 0.00006 0.00000 0.00675 0.00674 -1.10911 D62 0.97866 -0.00011 0.00000 0.00376 0.00376 0.98242 D63 2.37697 0.00007 0.00000 0.02304 0.02304 2.40001 D64 -0.79307 0.00021 0.00000 0.03293 0.03292 -0.76015 D65 -1.75618 0.00015 0.00000 0.01852 0.01852 -1.73766 D66 1.35696 0.00028 0.00000 0.02840 0.02841 1.38537 D67 0.31586 0.00015 0.00000 0.02128 0.02128 0.33714 D68 -2.85418 0.00028 0.00000 0.03116 0.03116 -2.82302 D69 -0.01204 -0.00001 0.00000 -0.00031 -0.00031 -0.01235 D70 -3.13743 -0.00005 0.00000 -0.00270 -0.00271 -3.14014 D71 3.10336 0.00006 0.00000 0.00318 0.00318 3.10655 D72 -0.02203 0.00002 0.00000 0.00078 0.00079 -0.02124 D73 2.84289 -0.00001 0.00000 -0.00017 -0.00017 2.84272 D74 -0.30290 0.00001 0.00000 0.00132 0.00132 -0.30158 D75 -0.31570 0.00003 0.00000 0.00236 0.00236 -0.31334 D76 2.82169 0.00006 0.00000 0.00386 0.00386 2.82555 D77 3.12498 0.00004 0.00000 0.00216 0.00215 3.12714 D78 -0.03731 0.00010 0.00000 0.00479 0.00479 -0.03252 D79 -0.01245 0.00002 0.00000 0.00068 0.00068 -0.01177 D80 3.10844 0.00007 0.00000 0.00331 0.00331 3.11175 D81 -3.12799 -0.00005 0.00000 -0.00244 -0.00244 -3.13043 D82 0.00774 -0.00008 0.00000 -0.00373 -0.00373 0.00401 D83 0.00950 -0.00002 0.00000 -0.00098 -0.00098 0.00852 D84 -3.13796 -0.00005 0.00000 -0.00227 -0.00227 -3.14023 D85 0.00644 0.00001 0.00000 0.00037 0.00037 0.00681 D86 3.13831 0.00003 0.00000 0.00108 0.00108 3.13939 D87 -3.11464 -0.00006 0.00000 -0.00227 -0.00227 -3.11692 D88 0.01723 -0.00004 0.00000 -0.00156 -0.00156 0.01567 D89 3.14143 -0.00003 0.00000 -0.00117 -0.00117 3.14026 D90 0.00265 -0.00003 0.00000 -0.00113 -0.00113 0.00152 D91 0.00949 -0.00004 0.00000 -0.00184 -0.00184 0.00764 D92 -3.12929 -0.00004 0.00000 -0.00181 -0.00181 -3.13110 D93 3.13886 0.00002 0.00000 0.00087 0.00087 3.13972 D94 -0.00076 0.00005 0.00000 0.00221 0.00221 0.00145 D95 -0.00556 0.00002 0.00000 0.00083 0.00083 -0.00473 D96 3.13800 0.00005 0.00000 0.00217 0.00218 3.14018 D97 -0.00059 0.00001 0.00000 0.00023 0.00023 -0.00036 D98 -3.13627 0.00003 0.00000 0.00152 0.00151 -3.13476 D99 3.13901 -0.00002 0.00000 -0.00111 -0.00111 3.13790 D100 0.00334 0.00000 0.00000 0.00017 0.00017 0.00351 D101 -3.12329 -0.00003 0.00000 -0.00161 -0.00161 -3.12490 D102 0.01154 0.00010 0.00000 0.00374 0.00374 0.01528 D103 -0.00180 -0.00000 0.00000 0.00016 0.00016 -0.00164 D104 3.13303 0.00012 0.00000 0.00551 0.00551 3.13854 D105 -0.01582 0.00007 0.00000 0.00327 0.00327 -0.01255 D106 3.12174 0.00004 0.00000 0.00168 0.00168 3.12342 D107 -3.13691 0.00003 0.00000 0.00142 0.00142 -3.13549 D108 0.00066 0.00000 0.00000 -0.00018 -0.00017 0.00048 D109 -3.13993 -0.00002 0.00000 -0.00109 -0.00109 -3.14102 D110 0.00179 0.00000 0.00000 -0.00011 -0.00011 0.00168 D111 0.00849 -0.00015 0.00000 -0.00650 -0.00649 0.00199 D112 -3.13298 -0.00012 0.00000 -0.00552 -0.00551 -3.13850 D113 3.14122 0.00003 0.00000 0.00104 0.00104 -3.14092 D114 -0.00179 0.00004 0.00000 0.00150 0.00150 -0.00029 D115 -0.00049 0.00000 0.00000 0.00006 0.00006 -0.00043 D116 3.13968 0.00001 0.00000 0.00052 0.00052 3.14020 D117 -0.00068 -0.00000 0.00000 -0.00007 -0.00007 -0.00075 D118 -3.14119 -0.00002 0.00000 -0.00066 -0.00066 3.14133 D119 -3.14083 -0.00001 0.00000 -0.00054 -0.00054 -3.14137 D120 0.00184 -0.00003 0.00000 -0.00113 -0.00113 0.00071 D121 3.13822 -0.00003 0.00000 -0.00144 -0.00144 3.13678 D122 0.00060 0.00000 0.00000 0.00013 0.00013 0.00073 D123 -0.00442 -0.00002 0.00000 -0.00087 -0.00086 -0.00529 D124 3.14114 0.00001 0.00000 0.00071 0.00071 -3.14134 Item Value Threshold Converged? Maximum Force 0.003977 0.000002 NO RMS Force 0.000590 0.000001 NO Maximum Displacement 0.191178 0.000006 NO RMS Displacement 0.046978 0.000004 NO Predicted change in Energy=-2.873886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993535 7.890302 6.659415 2 9 0 -1.975982 10.856856 2.833466 3 9 0 2.358226 9.368481 -0.053463 4 8 0 1.055396 8.394681 4.467302 5 7 0 1.114088 11.168121 5.104479 6 7 0 2.110701 10.888198 5.975730 7 7 0 2.730431 12.547798 4.583039 8 7 0 -0.497226 7.384091 6.480159 9 7 0 3.802307 4.318088 11.982134 10 6 0 3.053486 11.738943 5.625734 11 6 0 1.507224 12.157740 4.283407 12 6 0 -0.118924 10.410377 5.121045 13 6 0 -0.073671 9.179090 4.176928 14 6 0 -1.371486 8.329243 4.363317 15 6 0 -1.386084 7.114477 3.425101 16 6 0 -1.489417 7.861567 5.790262 17 6 0 -2.200060 7.207152 8.022493 18 6 0 -0.877166 7.011842 7.755366 19 6 0 3.009953 4.774187 11.272720 20 6 0 0.125937 6.445233 8.674114 21 6 0 -0.108591 6.385937 10.052091 22 6 0 0.830799 5.837056 10.906427 23 6 0 2.032724 5.342513 10.390378 24 6 0 2.282416 5.405294 9.016913 25 6 0 1.334051 5.953068 8.170377 26 6 0 0.061478 9.649013 2.730948 27 6 0 1.166323 9.284721 1.965196 28 6 0 1.281640 9.736549 0.662103 29 6 0 0.333379 10.551747 0.070528 30 6 0 -0.772889 10.924084 0.822988 31 6 0 -0.885302 10.469794 2.123445 32 1 0 4.002923 11.782763 6.140855 33 1 0 0.876220 12.557023 3.502511 34 1 0 0.897497 7.982175 5.336391 35 1 0 -2.229473 8.965558 4.137370 36 1 0 -2.746029 6.973025 8.923606 37 1 0 -1.026443 6.786937 10.466615 38 1 0 0.642854 5.796478 11.973000 39 1 0 3.215148 5.022676 8.618832 40 1 0 1.521830 5.997394 7.104884 41 1 0 1.930112 8.650822 2.393923 42 1 0 0.463229 10.884012 -0.952246 43 1 0 -1.549333 11.560740 0.416220 44 1 0 -0.943806 11.066866 4.844993 45 1 0 -0.263715 10.083344 6.150010 46 1 0 -0.500655 6.499504 3.593527 47 1 0 -2.274438 6.505588 3.604390 48 1 0 -1.395502 7.431864 2.380942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947094 0.000000 3 F 8.711434 5.416177 0.000000 4 O 4.631803 4.233318 4.804474 0.000000 5 N 5.480373 3.847456 5.602763 2.846297 0.000000 6 N 5.958861 5.155170 6.222699 3.099460 1.353023 7 N 7.665989 5.298170 5.634159 4.479678 2.188144 8 N 2.553417 5.248351 7.401326 2.735602 4.336786 9 N 9.342137 12.642873 13.131925 8.979801 10.072319 10 C 7.242029 5.819826 6.193203 4.064285 2.087776 11 C 6.641782 3.990908 5.226147 3.794546 1.344642 12 C 4.120770 2.980104 5.830725 2.422693 1.447332 13 C 4.043429 2.870292 4.883257 1.405136 2.495469 14 C 2.845308 3.015740 5.873561 2.429990 3.845338 15 C 3.694129 3.834503 5.585767 2.947190 5.050069 16 C 1.737418 4.236879 7.157113 2.917278 4.264016 17 C 1.718801 6.347956 9.522099 4.964635 5.931918 18 C 2.540043 6.341658 8.774926 4.056896 5.316667 19 C 8.187467 11.536005 12.239882 7.952482 9.084266 20 C 3.984763 7.615356 9.470961 4.728795 6.002034 21 C 4.700666 8.693952 10.821413 6.048122 6.988783 22 C 6.072764 9.912069 11.615644 6.932115 7.884358 23 C 6.758298 10.177653 11.197687 6.734517 7.919743 24 C 6.290367 9.278389 9.898703 5.580409 7.062740 25 C 4.976331 7.967814 8.963566 4.444309 6.053502 26 C 5.278164 2.370788 3.620317 2.361387 3.008211 27 C 6.425302 3.619334 2.345769 2.658009 3.661287 28 C 7.592990 4.072101 1.344078 4.041205 4.670351 29 C 7.846341 3.613870 2.348510 4.950340 5.131285 30 C 6.942549 2.343923 3.604434 4.798076 4.685233 31 C 5.627917 1.357766 4.058607 3.683214 3.656745 32 H 8.023128 6.895174 6.848603 4.792473 3.130053 33 H 6.835154 3.387218 5.000810 4.276450 2.133526 34 H 4.110834 4.773395 5.753790 0.974889 3.201710 35 H 2.846169 2.311154 6.226749 3.350391 4.118979 36 H 2.455447 7.264085 10.600915 6.027486 6.861856 37 H 4.425114 8.702346 11.348674 6.550622 7.247700 38 H 6.770643 10.770181 12.662445 7.953386 8.732307 39 H 7.114094 9.718844 9.738020 5.768028 7.384553 40 H 4.916305 7.354867 7.956489 3.594632 5.559162 41 H 6.558590 4.507477 2.586120 2.264870 3.788114 42 H 8.879690 4.503565 2.587597 5.993240 6.098217 43 H 7.384803 2.553539 4.505066 5.763663 5.406268 44 H 4.193337 2.270623 6.146771 3.358576 2.076659 45 H 3.538480 3.811777 6.772642 2.724544 2.041621 46 H 4.189085 4.662703 5.450208 2.603166 5.165884 47 H 3.430409 4.429101 6.560307 3.924422 5.955803 48 H 4.590120 3.503186 4.875170 3.359585 5.260733 6 7 8 9 10 6 N 0.000000 7 N 2.253425 0.000000 8 N 4.397102 6.378143 0.000000 9 N 9.061168 11.118617 7.626145 0.000000 10 C 1.317234 1.358611 5.683514 9.799676 0.000000 11 C 2.199972 1.318393 5.624168 11.224881 2.090014 12 C 2.435165 3.602338 3.338969 9.978306 3.476202 13 C 3.305786 4.401830 2.950643 9.978667 4.293133 14 C 4.612348 5.888141 2.477632 10.045092 5.727139 15 C 5.742315 6.914296 3.193139 10.390477 6.777776 16 C 4.706989 6.420690 1.299379 8.882448 5.974871 17 C 6.026774 8.041273 2.304288 7.749443 7.340390 18 C 5.207743 7.329749 1.381693 6.857066 6.506215 19 C 8.139280 10.259580 6.486952 1.157204 8.966502 20 C 5.564217 7.794972 2.466419 5.383627 6.773960 21 C 6.466245 8.714304 3.729081 4.826613 7.631909 22 C 7.173839 9.414239 4.873276 3.506318 8.225468 23 C 7.088711 9.280523 5.085125 2.591247 8.041026 24 C 6.272202 8.418748 4.251725 3.504943 7.225632 25 C 5.456663 7.636054 2.873715 4.826484 6.550420 26 C 4.032805 4.353907 4.415723 11.313577 4.658295 27 C 4.421241 4.466230 5.173459 11.487162 4.794177 28 C 5.499843 5.037445 6.522898 12.800648 5.637965 29 C 6.176041 5.485693 7.197730 13.884464 6.298311 30 C 5.904840 5.389590 6.679156 13.751296 6.194474 31 C 4.898081 4.841614 5.352861 12.530399 5.421329 32 H 2.099528 2.152047 6.301967 9.480621 1.081065 33 H 3.228890 2.146095 6.124702 12.179739 3.149257 34 H 3.213346 4.977158 1.900306 8.125845 4.341119 35 H 5.090504 6.134469 3.315174 10.932597 6.149516 36 H 6.899738 8.939252 3.346121 7.699610 8.199043 37 H 6.843250 9.050861 4.065525 5.631061 8.037556 38 H 8.002964 10.224960 5.830231 3.488247 9.022849 39 H 6.527644 8.552779 4.892026 3.486116 7.354795 40 H 5.053882 7.122374 2.527804 5.639878 6.123662 41 H 4.227033 4.540833 4.918730 10.686978 4.609020 42 H 7.121168 6.208685 8.271189 14.884858 7.121107 43 H 6.690016 6.054176 7.437922 14.658323 6.953901 44 H 3.261978 3.970113 4.054138 10.909188 4.127903 45 H 2.513169 4.182564 2.729376 9.153381 3.744288 46 H 5.635132 6.928269 3.019130 9.676920 6.649324 47 H 6.637769 7.906628 3.492892 10.578213 7.736964 48 H 6.096081 6.931474 4.196756 11.353224 6.990929 11 12 13 14 15 11 C 0.000000 12 C 2.529678 0.000000 13 C 3.373859 1.552247 0.000000 14 C 4.790694 2.544441 1.562467 0.000000 15 C 5.877280 3.917254 2.559355 1.534965 0.000000 16 C 5.450466 2.970276 2.518541 1.506253 2.482500 17 C 7.227243 4.796893 4.816475 3.916017 4.669813 18 C 6.649818 4.366305 4.260022 3.672314 4.361276 19 C 10.277429 8.910647 8.902930 8.920497 9.294473 20 C 7.336144 5.329787 5.266735 4.937077 5.503293 21 C 8.318791 6.364860 6.505418 6.142759 6.788207 22 C 9.180032 7.435583 7.567920 7.339846 7.906745 23 C 9.166164 7.620939 7.600209 7.538876 7.958843 24 C 8.282664 6.781968 6.574050 6.599729 6.902721 25 C 7.323693 5.592599 5.323207 5.240213 5.591569 26 C 3.285427 2.514913 1.526418 2.541615 3.000192 27 C 3.707365 3.588641 2.537814 3.620000 3.654594 28 C 4.361983 4.722053 3.808100 4.766401 4.650394 29 C 4.658913 5.072699 4.348838 5.125829 5.101425 30 C 4.323809 4.377769 3.844844 4.430063 4.654042 31 C 3.638513 3.094587 2.557626 3.136138 3.633626 32 H 3.133566 4.462408 5.220608 6.631042 7.629522 33 H 1.080459 2.866714 3.573173 4.864905 5.894516 34 H 4.349240 2.641146 1.928763 2.493112 3.101720 35 H 4.916733 2.740353 2.166712 1.091830 2.155257 36 H 8.154930 5.759909 5.877004 4.952265 5.665953 37 H 8.573043 6.521352 6.796347 6.304602 7.058296 38 H 10.017117 8.295641 8.528435 8.269203 8.883709 39 H 8.521857 7.237256 6.915390 7.076722 7.247193 40 H 6.775752 5.109023 4.608876 4.617898 4.821269 41 H 4.005928 3.838200 2.733738 3.857781 3.797478 42 H 5.488568 6.119484 5.431707 6.176426 6.065518 43 H 4.965288 5.050225 4.689644 5.104290 5.371151 44 H 2.740973 1.089776 2.183378 2.812383 4.222923 45 H 3.305080 1.089351 2.178725 2.737936 4.183182 46 H 6.043439 4.215918 2.775402 2.167687 1.091120 47 H 6.834388 4.711037 3.509814 2.171868 1.091817 48 H 5.863369 4.243743 2.832949 2.176161 1.091370 16 17 18 19 20 16 C 0.000000 17 C 2.432309 0.000000 18 C 2.226773 1.363654 0.000000 19 C 7.735218 6.605114 5.699875 0.000000 20 C 3.596105 2.532863 1.473553 4.226428 0.000000 21 C 4.716710 3.027855 2.501481 3.716583 1.399050 22 C 5.971364 4.402312 3.771797 2.452054 2.418663 23 C 6.317609 5.196174 4.265842 1.434050 2.792381 24 C 5.538166 4.932358 3.762374 2.452809 2.418550 25 C 4.156836 3.752937 2.486507 3.717922 1.398398 26 C 3.867770 6.251215 5.751565 10.267390 6.752006 27 C 4.869235 7.234616 6.547358 10.505898 7.358986 28 C 6.123098 8.526161 7.899294 11.840494 8.738463 29 C 6.578374 8.991016 8.547109 12.885393 9.535627 30 C 5.879306 8.227106 7.960803 12.701497 9.083401 31 C 4.540193 6.868201 6.608784 11.459589 7.754415 32 H 6.757551 7.934342 7.013102 8.743121 7.066658 33 H 5.733878 7.649500 7.204871 11.202745 8.041292 34 H 2.432674 4.172608 3.153159 7.070619 3.754716 35 H 2.120974 4.264626 4.328468 9.794509 5.699302 36 H 3.490906 1.079307 2.204301 6.594282 2.930700 37 H 4.820524 2.743664 2.724654 4.581862 2.158194 38 H 6.858383 5.067412 4.644998 2.671821 3.401578 39 H 6.180052 5.869585 4.631348 2.673383 3.401463 40 H 3.777695 4.019700 2.684662 4.591471 2.147454 41 H 4.883771 7.129046 6.269939 9.748199 6.896410 42 H 7.642605 10.057750 9.623557 13.901998 10.605816 43 H 6.524400 8.788205 8.660678 13.590731 9.857370 44 H 3.386025 5.154810 4.991786 9.825766 6.096393 45 H 2.562822 3.940571 3.519604 8.071320 4.445085 46 H 2.767402 4.796298 4.210125 8.618068 5.119368 47 H 2.689419 4.474076 4.408998 9.472371 5.609594 48 H 3.437576 5.703060 5.415673 10.273022 6.549215 21 22 23 24 25 21 C 0.000000 22 C 1.383335 0.000000 23 C 2.405910 1.398392 0.000000 24 C 2.783913 2.421543 1.397389 0.000000 25 C 2.410278 2.784365 2.406102 1.384224 0.000000 26 C 8.017214 9.053250 9.005477 7.902852 6.698271 27 C 8.684827 9.588773 9.342127 8.125412 7.045020 28 C 10.066341 10.970664 10.700982 9.463835 8.407832 29 C 10.825013 11.827613 11.684314 10.503453 9.367857 30 C 10.305941 11.407253 11.426301 10.340809 9.117802 31 C 8.952351 10.077104 10.156085 9.121595 7.867129 32 H 7.831223 8.253756 7.963476 7.204441 6.725116 33 H 9.052577 9.998900 10.041383 9.139652 8.100049 34 H 5.079175 5.969195 5.813720 4.701548 3.512738 35 H 6.792386 8.060579 8.390047 7.539401 6.167572 36 H 2.928178 4.244491 5.257991 5.267993 4.272554 37 H 1.084012 2.131914 3.383885 3.867703 3.397054 38 H 2.145233 1.083766 2.154649 3.402887 3.868102 39 H 3.867810 3.403149 2.153787 1.083907 2.145989 40 H 3.390467 3.867164 3.388857 2.141245 1.082821 41 H 8.242181 9.032635 8.654405 7.383872 6.403170 42 H 11.901894 12.893215 12.721110 11.519979 10.406478 43 H 11.031968 12.184828 12.287445 11.249166 9.994340 44 H 7.051422 8.200068 8.507599 7.737365 6.511354 45 H 5.377835 6.469345 6.762383 6.048642 4.867639 46 H 6.471449 7.462581 7.345326 6.193213 4.961078 47 H 6.802797 7.962988 8.121208 7.160375 5.845913 48 H 7.848351 8.954536 8.959306 7.853035 6.569234 26 27 28 29 30 26 C 0.000000 27 C 1.392755 0.000000 28 C 2.403451 1.384015 0.000000 29 C 2.822533 2.426709 1.383369 0.000000 30 C 2.441779 2.784366 2.378489 1.388761 0.000000 31 C 1.392527 2.374575 2.714554 2.388800 1.382102 32 H 5.631639 5.632286 6.450511 7.199293 7.198988 33 H 3.116992 3.627046 4.023352 4.011772 3.544841 34 H 3.203999 3.624065 5.007431 5.886445 5.640552 35 H 2.773732 4.043715 4.999982 5.061956 4.116138 36 H 7.306985 8.310831 9.597480 10.033294 9.226276 37 H 8.319592 9.128049 10.495519 11.140087 10.496658 38 H 10.029733 10.611220 11.994523 12.820966 12.353924 39 H 8.125011 8.162939 9.448205 10.580582 10.559651 40 H 5.882029 6.111407 7.453079 8.463847 8.306637 41 H 2.145172 1.081206 2.144416 3.400182 3.865458 42 H 3.905450 3.400521 2.143033 1.083203 2.163572 43 H 3.406960 3.867089 3.376765 2.163833 1.083354 44 H 2.736803 3.990227 4.921272 4.969110 4.028167 45 H 3.461847 4.493938 5.711875 6.126665 5.416943 46 H 3.313524 3.631489 4.716809 5.433950 5.227515 47 H 4.012546 4.716924 5.633991 5.971624 5.432675 48 H 2.676012 3.188866 3.928495 4.249790 3.874335 31 32 33 34 35 31 C 0.000000 32 H 6.462059 0.000000 33 H 3.059626 4.163726 0.000000 34 H 4.437301 4.973461 4.928773 0.000000 35 H 2.850511 7.126946 4.790302 3.490363 0.000000 36 H 7.869682 8.742176 8.584288 5.211696 5.210094 37 H 9.120956 8.304518 9.241903 5.607971 6.800957 38 H 11.008581 9.007751 10.840139 6.991902 8.926950 39 H 9.416731 7.242909 9.402856 4.990447 8.079215 40 H 7.114167 6.368334 7.511500 2.730698 5.629246 41 H 3.362792 5.305196 4.195005 3.189279 4.521152 42 H 3.383783 7.978049 4.776441 6.939467 6.069209 43 H 2.132069 7.977988 4.049825 6.557529 4.587430 44 H 2.786887 5.163516 2.708380 3.625905 2.563038 45 H 4.092547 4.592637 3.798393 2.534818 3.027271 46 H 4.251152 7.394858 6.212698 2.681551 3.060392 47 H 4.453968 8.584143 6.823262 3.904012 2.517448 48 H 3.091218 7.887348 5.717158 3.780920 2.476442 36 37 38 39 40 36 H 0.000000 37 H 2.317861 0.000000 38 H 4.708247 2.456981 0.000000 39 H 6.279521 4.951567 4.297198 0.000000 40 H 4.740699 4.291656 4.950911 2.471728 0.000000 41 H 8.204759 8.796798 10.077848 7.318760 5.422225 42 H 11.096288 12.222746 13.891625 11.555684 9.482458 43 H 9.739345 11.138808 13.099296 11.520824 9.226109 44 H 6.053316 7.065922 9.005718 8.250514 6.073385 45 H 4.850650 5.484627 7.287406 6.618756 4.560147 46 H 5.803074 6.899160 8.486308 6.421986 4.083159 47 H 5.360500 6.980457 8.890841 7.581504 5.188773 48 H 6.696336 8.119744 9.941677 8.122410 5.734470 41 42 43 44 45 41 H 0.000000 42 H 4.282024 0.000000 43 H 4.948279 2.526077 0.000000 44 H 4.483795 5.968346 4.497177 0.000000 45 H 4.579649 7.184118 6.059031 1.770003 0.000000 46 H 3.460614 6.388821 6.067217 4.756400 4.408589 47 H 4.872936 6.886824 6.020363 4.910696 4.829444 48 H 3.541996 5.146100 4.575087 4.414614 4.745225 46 47 48 46 H 0.000000 47 H 1.773827 0.000000 48 H 1.772119 1.768429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303412 0.0729829 0.0657365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.2317148248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.035706 -0.013880 0.017576 Rot= 1.000000 0.000528 0.000384 -0.000668 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1649 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3402 3293. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77437850 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000784865 -0.000366109 -0.000424999 2 9 -0.000108568 -0.000509543 -0.000151379 3 9 0.000705941 -0.000262009 -0.000397890 4 8 0.002259864 0.002083373 -0.002876304 5 7 0.002321147 0.000566881 0.000806339 6 7 -0.000333151 -0.001045695 0.001105755 7 7 0.000722308 0.001193597 -0.000467413 8 7 -0.000937547 -0.000937169 0.001223464 9 7 -0.000138028 -0.000159947 0.000141042 10 6 -0.002066317 -0.000087488 -0.001377226 11 6 -0.000183885 -0.000439546 0.000484077 12 6 -0.000429007 -0.000125363 -0.000453728 13 6 -0.000193979 0.000227743 0.000111900 14 6 0.000544999 -0.000021695 -0.000479367 15 6 -0.000287760 -0.000005730 -0.000082401 16 6 -0.002225148 0.001019939 0.000082801 17 6 0.000412493 0.000030916 -0.000185216 18 6 0.000127589 -0.000229131 0.000717719 19 6 0.000416062 0.000253010 -0.000204028 20 6 0.000185094 -0.000090751 -0.000002003 21 6 -0.000107861 0.000086257 -0.000239486 22 6 0.000337038 -0.000173429 0.000049909 23 6 -0.000475048 0.000010009 0.000071184 24 6 0.000275648 -0.000170675 0.000205891 25 6 -0.000394607 0.000225485 0.000075322 26 6 -0.000017439 -0.000351719 0.000289107 27 6 -0.000107978 -0.000178048 0.000102636 28 6 -0.001049732 0.000390811 0.000759123 29 6 0.000404910 -0.000133265 -0.000271942 30 6 -0.000090484 -0.000000275 0.000102266 31 6 -0.000333102 -0.000031959 0.000178169 32 1 -0.000173126 -0.000051891 -0.000065799 33 1 0.000275079 0.000201959 0.000049026 34 1 -0.000432886 -0.001188104 0.001347408 35 1 -0.000156090 0.000162140 -0.000139550 36 1 -0.000013919 0.000042489 -0.000088427 37 1 0.000018502 -0.000032916 -0.000020354 38 1 0.000007902 -0.000001807 -0.000067614 39 1 -0.000080541 0.000026122 0.000033080 40 1 0.000080003 -0.000111450 0.000022492 41 1 0.000095073 -0.000066223 0.000057842 42 1 -0.000100048 0.000033432 0.000041500 43 1 0.000026060 0.000002833 -0.000043585 44 1 0.000370347 0.000264628 0.000047929 45 1 0.000184768 0.000010009 -0.000143565 46 1 -0.000022126 -0.000000485 0.000003376 47 1 -0.000069516 -0.000088136 -0.000005448 48 1 -0.000027798 0.000028928 0.000078369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876304 RMS 0.000624362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563389 RMS 0.000525529 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.35D-04 DEPred=-2.87D-04 R= 4.68D-01 Trust test= 4.68D-01 RLast= 1.99D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00216 0.00267 0.00303 0.00485 0.00693 Eigenvalues --- 0.01057 0.01114 0.01252 0.01315 0.01479 Eigenvalues --- 0.01626 0.01648 0.01688 0.01716 0.01811 Eigenvalues --- 0.02035 0.02119 0.02128 0.02177 0.02183 Eigenvalues --- 0.02205 0.02212 0.02213 0.02222 0.02237 Eigenvalues --- 0.02243 0.02245 0.02259 0.02267 0.02272 Eigenvalues --- 0.02273 0.02286 0.02298 0.02302 0.02384 Eigenvalues --- 0.02480 0.02539 0.02574 0.04180 0.04380 Eigenvalues --- 0.04661 0.05114 0.05376 0.05552 0.05605 Eigenvalues --- 0.05818 0.06610 0.07263 0.09543 0.12738 Eigenvalues --- 0.15393 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16419 Eigenvalues --- 0.17230 0.17630 0.18854 0.21984 0.22118 Eigenvalues --- 0.22370 0.22859 0.23420 0.23523 0.23653 Eigenvalues --- 0.23812 0.24374 0.24515 0.24722 0.24992 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26133 0.27423 0.28968 0.29243 Eigenvalues --- 0.30562 0.31113 0.32771 0.34025 0.34543 Eigenvalues --- 0.34657 0.34686 0.34715 0.34821 0.35000 Eigenvalues --- 0.35369 0.35474 0.35533 0.35546 0.35579 Eigenvalues --- 0.35623 0.35648 0.35843 0.35909 0.36047 Eigenvalues --- 0.36181 0.38301 0.40305 0.42157 0.42792 Eigenvalues --- 0.43311 0.43525 0.44446 0.46063 0.46149 Eigenvalues --- 0.46961 0.47085 0.47181 0.47220 0.47423 Eigenvalues --- 0.48242 0.48420 0.48598 0.50008 0.51713 Eigenvalues --- 0.52329 0.53245 0.54129 0.56054 0.59425 Eigenvalues --- 0.62543 0.64932 1.29871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.55990919D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91448 0.08552 Iteration 1 RMS(Cart)= 0.06847949 RMS(Int)= 0.00078200 Iteration 2 RMS(Cart)= 0.00145518 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28324 -0.00080 0.00012 -0.00256 -0.00243 3.28081 R2 3.24806 0.00013 0.00017 -0.00130 -0.00113 3.24694 R3 2.56581 -0.00014 0.00019 -0.00178 -0.00159 2.56422 R4 2.53994 0.00085 -0.00045 0.00469 0.00425 2.54419 R5 2.65532 0.00065 -0.00040 0.00430 0.00390 2.65922 R6 1.84227 0.00177 -0.00019 0.00372 0.00354 1.84581 R7 2.55684 -0.00092 -0.00020 0.00064 0.00043 2.55728 R8 2.54101 0.00013 0.00041 -0.00326 -0.00286 2.53815 R9 2.73506 0.00065 -0.00047 0.00498 0.00451 2.73957 R10 2.48921 0.00003 -0.00004 0.00032 0.00028 2.48950 R11 2.56740 -0.00005 -0.00005 0.00031 0.00027 2.56767 R12 2.49140 -0.00055 -0.00055 0.00406 0.00352 2.49492 R13 2.45547 0.00108 -0.00009 0.00184 0.00175 2.45722 R14 2.61102 0.00021 -0.00008 0.00100 0.00092 2.61194 R15 2.18680 0.00006 -0.00008 0.00073 0.00065 2.18745 R16 2.04292 -0.00019 -0.00008 0.00038 0.00030 2.04321 R17 2.04177 -0.00012 0.00003 -0.00048 -0.00045 2.04133 R18 2.93332 0.00035 0.00004 0.00050 0.00054 2.93386 R19 2.05938 -0.00013 0.00013 -0.00137 -0.00124 2.05814 R20 2.05857 -0.00016 0.00007 -0.00087 -0.00080 2.05777 R21 2.95264 0.00181 0.00023 0.00239 0.00262 2.95526 R22 2.88451 -0.00102 -0.00017 -0.00078 -0.00094 2.88357 R23 2.90066 0.00006 -0.00000 0.00014 0.00014 2.90081 R24 2.84641 0.00164 0.00005 0.00290 0.00294 2.84935 R25 2.06326 0.00025 0.00011 -0.00049 -0.00037 2.06288 R26 2.06192 -0.00002 -0.00004 0.00031 0.00027 2.06219 R27 2.06324 0.00011 0.00008 -0.00044 -0.00036 2.06287 R28 2.06239 -0.00007 -0.00001 -0.00005 -0.00005 2.06234 R29 2.57693 -0.00048 -0.00002 -0.00051 -0.00053 2.57640 R30 2.03960 -0.00008 -0.00004 0.00023 0.00018 2.03978 R31 2.78461 0.00018 0.00002 0.00016 0.00018 2.78479 R32 2.70996 0.00011 0.00015 -0.00111 -0.00096 2.70900 R33 2.64382 -0.00012 -0.00016 0.00118 0.00102 2.64484 R34 2.64259 -0.00015 -0.00019 0.00138 0.00119 2.64378 R35 2.61412 0.00021 0.00003 0.00004 0.00007 2.61419 R36 2.04849 -0.00004 0.00005 -0.00052 -0.00047 2.04802 R37 2.64258 -0.00028 -0.00015 0.00090 0.00075 2.64333 R38 2.04802 -0.00007 0.00001 -0.00023 -0.00021 2.04781 R39 2.64068 -0.00016 -0.00012 0.00082 0.00070 2.64138 R40 2.61580 0.00025 0.00005 -0.00006 -0.00002 2.61579 R41 2.04829 -0.00009 -0.00001 -0.00011 -0.00012 2.04817 R42 2.04624 -0.00001 0.00001 -0.00011 -0.00010 2.04614 R43 2.63193 -0.00035 -0.00009 0.00027 0.00018 2.63210 R44 2.63149 -0.00010 -0.00001 -0.00006 -0.00006 2.63143 R45 2.61541 -0.00023 0.00003 -0.00060 -0.00057 2.61484 R46 2.04318 0.00013 0.00003 -0.00001 0.00002 2.04320 R47 2.61419 -0.00008 0.00003 -0.00035 -0.00032 2.61387 R48 2.62438 0.00020 0.00004 -0.00000 0.00003 2.62441 R49 2.04696 -0.00004 -0.00001 0.00002 0.00001 2.04696 R50 2.61179 0.00005 -0.00003 0.00037 0.00033 2.61213 R51 2.04724 -0.00000 0.00002 -0.00017 -0.00015 2.04710 A1 1.56129 0.00064 -0.00007 0.00206 0.00200 1.56329 A2 1.86533 0.00015 0.00074 -0.00565 -0.00490 1.86043 A3 1.90721 0.00081 0.00019 0.00042 0.00061 1.90782 A4 2.10810 -0.00026 -0.00052 0.00381 0.00329 2.11139 A5 2.26709 -0.00055 0.00033 -0.00406 -0.00373 2.26336 A6 1.79515 -0.00150 -0.00059 0.00090 0.00031 1.79546 A7 1.79148 -0.00132 -0.00038 -0.00034 -0.00072 1.79076 A8 1.95957 0.00092 0.00023 0.00072 0.00095 1.96052 A9 2.00231 0.00170 0.00068 -0.00094 -0.00027 2.00204 A10 2.12723 -0.00090 -0.00033 0.00019 -0.00014 2.12708 A11 2.15363 -0.00080 -0.00035 0.00075 0.00040 2.15403 A12 1.92861 0.00031 0.00010 -0.00003 0.00007 1.92869 A13 2.14427 0.00017 0.00012 -0.00013 -0.00001 2.14426 A14 2.21027 -0.00048 -0.00022 0.00012 -0.00010 2.21017 A15 1.96437 0.00093 0.00026 0.00048 0.00075 1.96512 A16 1.90345 -0.00052 0.00030 -0.00353 -0.00322 1.90023 A17 1.85586 -0.00039 -0.00052 0.00149 0.00097 1.85683 A18 1.92393 0.00017 -0.00015 0.00389 0.00374 1.92768 A19 1.91798 -0.00041 -0.00013 -0.00118 -0.00130 1.91667 A20 1.89601 0.00018 0.00022 -0.00136 -0.00114 1.89487 A21 1.91830 -0.00065 0.00025 -0.00195 -0.00170 1.91660 A22 1.91680 0.00197 0.00059 0.00658 0.00718 1.92397 A23 1.87180 -0.00090 -0.00063 -0.00115 -0.00178 1.87002 A24 1.91206 -0.00029 0.00027 -0.00131 -0.00104 1.91102 A25 1.91193 0.00126 -0.00003 0.00178 0.00175 1.91367 A26 1.93264 -0.00141 -0.00046 -0.00396 -0.00442 1.92822 A27 1.94490 -0.00058 -0.00007 0.00241 0.00231 1.94720 A28 1.92508 0.00256 0.00079 0.00823 0.00900 1.93409 A29 1.88709 -0.00081 -0.00037 -0.00387 -0.00422 1.88287 A30 1.90984 -0.00092 -0.00007 0.00159 0.00147 1.91131 A31 1.90420 0.00050 -0.00003 -0.00365 -0.00368 1.90052 A32 1.89175 -0.00078 -0.00027 -0.00513 -0.00539 1.88636 A33 1.92194 0.00001 -0.00025 0.00220 0.00194 1.92389 A34 1.92700 0.00007 0.00027 -0.00204 -0.00176 1.92524 A35 1.93341 -0.00008 -0.00007 0.00025 0.00017 1.93358 A36 1.89715 -0.00003 0.00011 -0.00098 -0.00087 1.89628 A37 1.89504 0.00004 -0.00015 0.00143 0.00127 1.89631 A38 1.88838 -0.00000 0.00010 -0.00088 -0.00078 1.88760 A39 1.98398 -0.00107 -0.00009 -0.00178 -0.00189 1.98209 A40 2.13715 -0.00076 -0.00033 0.00067 0.00031 2.13747 A41 2.16192 0.00182 0.00041 0.00095 0.00134 2.16326 A42 1.92775 0.00016 0.00008 -0.00053 -0.00045 1.92730 A43 2.11158 -0.00014 0.00012 -0.00135 -0.00123 2.11035 A44 2.24364 -0.00002 -0.00021 0.00187 0.00167 2.24531 A45 1.99212 -0.00064 -0.00015 -0.00046 -0.00061 1.99150 A46 2.08500 0.00047 0.00005 0.00085 0.00090 2.08590 A47 2.20598 0.00017 0.00010 -0.00037 -0.00027 2.20571 A48 2.11330 -0.00015 0.00012 -0.00139 -0.00127 2.11203 A49 2.09306 0.00028 0.00003 0.00043 0.00047 2.09353 A50 2.07682 -0.00013 -0.00015 0.00095 0.00080 2.07762 A51 2.10746 0.00007 0.00009 -0.00057 -0.00048 2.10698 A52 2.09775 -0.00004 -0.00018 0.00137 0.00120 2.09894 A53 2.07784 -0.00003 0.00008 -0.00078 -0.00070 2.07715 A54 2.08988 0.00003 0.00017 -0.00138 -0.00121 2.08867 A55 2.10005 -0.00002 0.00018 -0.00156 -0.00138 2.09867 A56 2.09323 -0.00001 -0.00035 0.00294 0.00259 2.09581 A57 2.09302 0.00010 0.00013 -0.00085 -0.00071 2.09230 A58 2.09530 -0.00007 0.00023 -0.00209 -0.00186 2.09344 A59 2.09486 -0.00003 -0.00036 0.00294 0.00257 2.09744 A60 2.09030 0.00000 0.00027 -0.00227 -0.00200 2.08830 A61 2.09310 -0.00000 -0.00035 0.00291 0.00257 2.09567 A62 2.09978 -0.00000 0.00008 -0.00064 -0.00057 2.09921 A63 2.10700 0.00006 -0.00002 0.00035 0.00033 2.10733 A64 2.08274 0.00009 -0.00020 0.00206 0.00186 2.08460 A65 2.09343 -0.00016 0.00022 -0.00241 -0.00219 2.09123 A66 2.10662 -0.00034 -0.00026 0.00139 0.00111 2.10773 A67 2.13475 0.00004 0.00009 -0.00061 -0.00053 2.13422 A68 2.04167 0.00031 0.00016 -0.00062 -0.00046 2.04120 A69 2.09251 -0.00016 -0.00001 -0.00045 -0.00046 2.09205 A70 2.08947 0.00008 -0.00017 0.00170 0.00152 2.09099 A71 2.10120 0.00008 0.00018 -0.00125 -0.00106 2.10014 A72 2.06985 -0.00018 0.00017 -0.00186 -0.00169 2.06816 A73 2.07460 -0.00001 -0.00003 0.00026 0.00023 2.07483 A74 2.13873 0.00018 -0.00014 0.00160 0.00146 2.14020 A75 2.06273 -0.00010 0.00012 -0.00122 -0.00110 2.06162 A76 2.09713 0.00016 -0.00025 0.00260 0.00235 2.09948 A77 2.12333 -0.00006 0.00013 -0.00138 -0.00125 2.12208 A78 2.07885 -0.00005 -0.00002 0.00012 0.00010 2.07895 A79 2.12356 -0.00003 0.00015 -0.00144 -0.00129 2.12227 A80 2.08078 0.00008 -0.00013 0.00132 0.00119 2.08196 A81 2.07836 -0.00005 0.00012 -0.00116 -0.00105 2.07731 A82 2.05294 0.00023 -0.00000 0.00062 0.00060 2.05354 A83 2.15188 -0.00018 -0.00012 0.00058 0.00045 2.15233 A84 3.14489 -0.00036 -0.00045 -0.00990 -0.01036 3.13454 A85 3.13776 0.00033 0.00058 0.00757 0.00815 3.14591 D1 -0.00364 0.00018 0.00021 0.00641 0.00661 0.00297 D2 3.12112 -0.00014 -0.00055 -0.00401 -0.00455 3.11657 D3 0.00885 -0.00011 -0.00012 -0.00437 -0.00450 0.00436 D4 -3.11204 -0.00005 0.00016 -0.00421 -0.00406 -3.11609 D5 1.21886 0.00025 -0.00392 0.04726 0.04334 1.26219 D6 -0.88591 -0.00023 -0.00479 0.04593 0.04114 -0.84476 D7 -2.98716 0.00088 -0.00418 0.04764 0.04345 -2.94370 D8 0.00347 -0.00006 0.00002 -0.00215 -0.00213 0.00134 D9 3.10679 0.00003 -0.00003 0.00218 0.00216 3.10895 D10 -0.00366 -0.00002 -0.00016 0.00155 0.00139 -0.00226 D11 -3.13748 0.00009 -0.00036 0.00592 0.00556 -3.13192 D12 -3.10239 -0.00013 -0.00007 -0.00354 -0.00361 -3.10599 D13 0.04698 -0.00002 -0.00028 0.00083 0.00056 0.04754 D14 -1.58314 0.00028 -0.00051 0.01069 0.01018 -1.57296 D15 2.55922 -0.00020 -0.00072 0.00791 0.00720 2.56642 D16 0.51773 0.00006 -0.00085 0.01049 0.00964 0.52737 D17 1.51136 0.00042 -0.00058 0.01618 0.01559 1.52695 D18 -0.62947 -0.00006 -0.00079 0.01340 0.01262 -0.61686 D19 -2.67096 0.00020 -0.00092 0.01598 0.01506 -2.65590 D20 -0.00229 0.00011 0.00013 0.00213 0.00226 -0.00002 D21 3.13328 0.00001 0.00002 0.00024 0.00025 3.13353 D22 0.00019 -0.00012 -0.00022 -0.00125 -0.00147 -0.00128 D23 -3.13528 -0.00002 -0.00011 0.00068 0.00058 -3.13470 D24 0.00209 0.00008 0.00022 -0.00023 -0.00001 0.00208 D25 3.13555 -0.00004 0.00043 -0.00480 -0.00437 3.13118 D26 -0.00264 -0.00018 -0.00023 -0.00657 -0.00679 -0.00943 D27 -3.12712 0.00017 0.00055 0.00402 0.00457 -3.12255 D28 0.00983 0.00009 0.00013 0.00311 0.00325 0.01307 D29 3.13866 0.00009 -0.00006 0.00451 0.00445 -3.14008 D30 0.92801 -0.00103 -0.00479 0.00923 0.00443 0.93244 D31 3.03563 0.00081 -0.00373 0.01531 0.01157 3.04720 D32 -1.12438 -0.00031 -0.00416 0.01071 0.00656 -1.11783 D33 3.05728 -0.00093 -0.00433 0.00783 0.00350 3.06079 D34 -1.11828 0.00091 -0.00327 0.01391 0.01064 -1.10764 D35 1.00489 -0.00021 -0.00369 0.00932 0.00563 1.01052 D36 -1.13670 -0.00086 -0.00423 0.00784 0.00361 -1.13309 D37 0.97092 0.00099 -0.00317 0.01392 0.01075 0.98168 D38 3.09410 -0.00013 -0.00359 0.00933 0.00573 3.09983 D39 -1.05518 0.00043 0.00196 0.04034 0.04229 -1.01288 D40 1.06971 0.00064 0.00237 0.04967 0.05206 1.12177 D41 3.13545 0.00068 0.00228 0.04585 0.04814 -3.09960 D42 3.11948 0.00017 0.00111 0.03943 0.04053 -3.12318 D43 -1.03882 0.00039 0.00152 0.04876 0.05029 -0.98853 D44 1.02692 0.00042 0.00143 0.04494 0.04637 1.07329 D45 1.00880 -0.00031 0.00127 0.04060 0.04185 1.05065 D46 3.13369 -0.00010 0.00168 0.04993 0.05162 -3.09788 D47 -1.08376 -0.00006 0.00158 0.04612 0.04769 -1.03607 D48 -0.00240 0.00025 -0.00185 -0.03196 -0.03380 -0.03621 D49 -3.12466 0.00003 -0.00169 -0.04217 -0.04386 3.11467 D50 2.07887 -0.00035 -0.00193 -0.03397 -0.03590 2.04297 D51 -1.04339 -0.00056 -0.00177 -0.04418 -0.04595 -1.08934 D52 -2.09356 -0.00079 -0.00192 -0.03697 -0.03888 -2.13244 D53 1.06737 -0.00100 -0.00176 -0.04718 -0.04894 1.01843 D54 0.99657 0.00108 -0.00021 0.01077 0.01056 1.00713 D55 3.09166 0.00109 -0.00006 0.00967 0.00960 3.10126 D56 -1.10000 0.00108 0.00020 0.00740 0.00760 -1.09240 D57 -1.13713 -0.00115 -0.00111 -0.00232 -0.00342 -1.14055 D58 0.95795 -0.00114 -0.00096 -0.00342 -0.00438 0.95357 D59 3.04948 -0.00115 -0.00071 -0.00569 -0.00639 3.04309 D60 3.07899 0.00004 -0.00072 0.00512 0.00440 3.08339 D61 -1.10911 0.00005 -0.00058 0.00401 0.00344 -1.10567 D62 0.98242 0.00004 -0.00032 0.00175 0.00143 0.98385 D63 2.40001 -0.00002 -0.00197 0.01094 0.00896 2.40898 D64 -0.76015 -0.00040 -0.00282 -0.00057 -0.00340 -0.76355 D65 -1.73766 0.00034 -0.00158 0.02046 0.01888 -1.71877 D66 1.38537 -0.00004 -0.00243 0.00894 0.00652 1.39189 D67 0.33714 -0.00005 -0.00182 0.01396 0.01215 0.34929 D68 -2.82302 -0.00043 -0.00266 0.00245 -0.00022 -2.82324 D69 -0.01235 0.00005 0.00003 0.00176 0.00178 -0.01057 D70 -3.14014 0.00005 0.00023 0.00024 0.00047 -3.13967 D71 3.10655 -0.00002 -0.00027 0.00153 0.00125 3.10780 D72 -0.02124 -0.00002 -0.00007 0.00001 -0.00006 -0.02130 D73 2.84272 -0.00002 0.00001 -0.00125 -0.00124 2.84149 D74 -0.30158 -0.00002 -0.00011 -0.00020 -0.00031 -0.30189 D75 -0.31334 -0.00003 -0.00020 0.00033 0.00013 -0.31321 D76 2.82555 -0.00003 -0.00033 0.00139 0.00106 2.82660 D77 3.12714 0.00002 -0.00018 0.00224 0.00206 3.12920 D78 -0.03252 0.00002 -0.00041 0.00392 0.00351 -0.02901 D79 -0.01177 0.00002 -0.00006 0.00120 0.00114 -0.01063 D80 3.11175 0.00002 -0.00028 0.00288 0.00259 3.11435 D81 -3.13043 -0.00002 0.00021 -0.00236 -0.00215 -3.13257 D82 0.00401 -0.00004 0.00032 -0.00375 -0.00343 0.00059 D83 0.00852 -0.00002 0.00008 -0.00133 -0.00124 0.00727 D84 -3.14023 -0.00004 0.00019 -0.00272 -0.00252 3.14043 D85 0.00681 -0.00000 -0.00003 0.00012 0.00008 0.00689 D86 3.13939 -0.00001 -0.00009 0.00036 0.00027 3.13966 D87 -3.11692 0.00000 0.00019 -0.00156 -0.00137 -3.11829 D88 0.01567 -0.00001 0.00013 -0.00132 -0.00119 0.01448 D89 3.14026 -0.00003 0.00010 -0.00172 -0.00162 3.13864 D90 0.00152 -0.00002 0.00010 -0.00133 -0.00123 0.00029 D91 0.00764 -0.00002 0.00016 -0.00194 -0.00179 0.00586 D92 -3.13110 -0.00001 0.00015 -0.00155 -0.00140 -3.13249 D93 3.13972 0.00003 -0.00007 0.00160 0.00152 3.14124 D94 0.00145 0.00003 -0.00019 0.00234 0.00216 0.00360 D95 -0.00473 0.00002 -0.00007 0.00120 0.00113 -0.00360 D96 3.14018 0.00001 -0.00019 0.00195 0.00177 -3.14124 D97 -0.00036 -0.00000 -0.00002 0.00013 0.00011 -0.00025 D98 -3.13476 0.00001 -0.00013 0.00151 0.00138 -3.13337 D99 3.13790 0.00001 0.00010 -0.00061 -0.00052 3.13739 D100 0.00351 0.00002 -0.00001 0.00077 0.00075 0.00426 D101 -3.12490 -0.00002 0.00014 -0.00326 -0.00312 -3.12803 D102 0.01528 -0.00011 -0.00032 -0.00202 -0.00234 0.01294 D103 -0.00164 0.00018 -0.00001 0.00643 0.00641 0.00477 D104 3.13854 0.00009 -0.00047 0.00766 0.00719 -3.13746 D105 -0.01255 -0.00022 -0.00028 -0.00201 -0.00230 -0.01485 D106 3.12342 0.00006 -0.00014 0.00450 0.00435 3.12777 D107 -3.13549 -0.00042 -0.00012 -0.01188 -0.01200 3.13569 D108 0.00048 -0.00014 0.00001 -0.00537 -0.00535 -0.00487 D109 -3.14102 -0.00007 0.00009 -0.00314 -0.00304 3.13912 D110 0.00168 -0.00009 0.00001 -0.00328 -0.00328 -0.00160 D111 0.00199 0.00001 0.00056 -0.00438 -0.00383 -0.00184 D112 -3.13850 -0.00001 0.00047 -0.00453 -0.00406 3.14063 D113 -3.14092 -0.00006 -0.00009 -0.00151 -0.00160 3.14066 D114 -0.00029 0.00002 -0.00013 0.00155 0.00143 0.00114 D115 -0.00043 -0.00004 -0.00001 -0.00137 -0.00137 -0.00180 D116 3.14020 0.00004 -0.00004 0.00170 0.00166 -3.14133 D117 -0.00075 0.00008 0.00001 0.00255 0.00256 0.00181 D118 3.14133 0.00013 0.00006 0.00384 0.00390 -3.13796 D119 -3.14137 -0.00000 0.00005 -0.00056 -0.00051 3.14131 D120 0.00071 0.00005 0.00010 0.00073 0.00083 0.00154 D121 3.13678 0.00029 0.00012 0.00729 0.00741 -3.13899 D122 0.00073 0.00001 -0.00001 0.00087 0.00085 0.00158 D123 -0.00529 0.00023 0.00007 0.00603 0.00611 0.00082 D124 -3.14134 -0.00004 -0.00006 -0.00039 -0.00045 3.14139 Item Value Threshold Converged? Maximum Force 0.002563 0.000002 NO RMS Force 0.000526 0.000001 NO Maximum Displacement 0.305278 0.000006 NO RMS Displacement 0.068268 0.000004 NO Predicted change in Energy=-2.371271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983702 7.871730 6.623351 2 9 0 -2.026139 10.776367 2.873179 3 9 0 2.319984 9.530027 -0.109325 4 8 0 1.103357 8.364719 4.389684 5 7 0 1.175131 11.123920 5.099514 6 7 0 2.206822 10.819615 5.920673 7 7 0 2.759809 12.538057 4.571851 8 7 0 -0.485477 7.372882 6.481807 9 7 0 3.736979 4.362648 12.075792 10 6 0 3.129648 11.691056 5.567850 11 6 0 1.527095 12.147941 4.304842 12 6 0 -0.055718 10.358686 5.132809 13 6 0 -0.036465 9.155086 4.152335 14 6 0 -1.334372 8.304229 4.345008 15 6 0 -1.352314 7.083734 3.414192 16 6 0 -1.468618 7.848245 5.775933 17 6 0 -2.208138 7.201121 8.002123 18 6 0 -0.881578 7.006998 7.754462 19 6 0 2.962499 4.813228 11.342938 20 6 0 0.109962 6.449218 8.691142 21 6 0 -0.145255 6.399924 10.066381 22 6 0 0.783754 5.861689 10.938712 23 6 0 1.995085 5.368624 10.442554 24 6 0 2.265880 5.419715 9.072232 25 6 0 1.327230 5.956901 8.208277 26 6 0 0.060030 9.664095 2.717056 27 6 0 1.163672 9.356837 1.924848 28 6 0 1.239546 9.841612 0.631054 29 6 0 0.251809 10.632053 0.071753 30 6 0 -0.856294 10.942877 0.849056 31 6 0 -0.929108 10.457167 2.141139 32 1 0 4.098046 11.722908 6.047673 33 1 0 0.861290 12.574239 3.568734 34 1 0 0.948327 7.897883 5.233538 35 1 0 -2.189997 8.940257 4.110417 36 1 0 -2.767360 6.972754 8.896680 37 1 0 -1.070913 6.798725 10.464707 38 1 0 0.578903 5.829037 12.002325 39 1 0 3.204870 5.036894 8.689526 40 1 0 1.530972 5.990857 7.145393 41 1 0 1.957337 8.740896 2.324528 42 1 0 0.349973 10.991002 -0.945526 43 1 0 -1.664332 11.554647 0.466564 44 1 0 -0.889125 11.021779 4.904938 45 1 0 -0.167172 10.000374 6.155038 46 1 0 -0.472810 6.462111 3.590002 47 1 0 -2.245913 6.483118 3.594155 48 1 0 -1.356568 7.394529 2.368049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839177 0.000000 3 F 8.729717 5.416408 0.000000 4 O 4.683627 4.231971 4.804081 0.000000 5 N 5.494971 3.914779 5.566254 2.849947 0.000000 6 N 6.010434 5.216038 6.167392 3.096462 1.353252 7 N 7.679269 5.375345 5.581675 4.493747 2.188473 8 N 2.551473 5.194184 7.481103 2.808044 4.328815 9 N 9.338647 12.611004 13.311151 9.056976 10.047205 10 C 7.285217 5.888977 6.128288 4.069207 2.088329 11 C 6.633909 4.068949 5.192978 3.807823 1.343131 12 C 4.120650 3.027035 5.814689 2.423138 1.449718 13 C 4.054520 2.867681 4.884176 1.407198 2.498284 14 C 2.845733 2.959102 5.890498 2.438888 3.849356 15 C 3.685250 3.792397 5.646707 2.936465 5.054839 16 C 1.736130 4.160614 7.198483 2.967068 4.263449 17 C 1.718205 6.254724 9.577227 5.036832 5.938013 18 C 2.538917 6.272566 8.857472 4.135832 5.312988 19 C 8.184513 11.497059 12.402231 8.026036 9.055377 20 C 3.983725 7.558826 9.582474 4.812331 5.990594 21 C 4.698665 8.627464 10.927943 6.135499 6.980639 22 C 6.070941 9.854054 11.742053 7.018339 7.870227 23 C 6.755751 10.134563 11.347466 6.812416 7.895811 24 C 6.290271 9.248968 10.059750 5.652502 7.036347 25 C 4.976213 7.933197 9.106881 4.519886 6.032050 26 C 5.266500 2.369309 3.621297 2.361058 3.008430 27 C 6.440666 3.617913 2.346255 2.657696 3.633348 28 C 7.591039 4.070084 1.346326 4.040675 4.649258 29 C 7.810976 3.613566 2.350446 4.950804 5.135449 30 C 6.877521 2.343787 3.606020 4.798247 4.714431 31 C 5.567411 1.356926 4.059652 3.683097 3.691120 32 H 8.081716 6.962686 6.773392 4.795260 3.130691 33 H 6.799135 3.471799 4.992308 4.295651 2.131950 34 H 4.170505 4.764915 5.752523 0.976760 3.236776 35 H 2.843687 2.220114 6.204352 3.354909 4.131680 36 H 2.454177 7.162363 10.654991 6.101887 6.869780 37 H 4.423360 8.623537 11.435398 6.639706 7.248263 38 H 6.767431 10.705309 12.783612 8.040961 8.720096 39 H 7.113635 9.702314 9.919226 5.829187 7.352544 40 H 4.918587 7.335255 8.110437 3.662242 5.537200 41 H 6.606754 4.506911 2.584159 2.266199 3.740481 42 H 8.839182 4.502719 2.591259 5.994114 6.102546 43 H 7.294562 2.555077 4.506164 5.764253 5.450900 44 H 4.154877 2.341169 6.137306 3.360868 2.075921 45 H 3.561360 3.850782 6.756435 2.721412 2.044080 46 H 4.182441 4.641064 5.558492 2.596866 5.169797 47 H 3.413006 4.358910 6.621694 3.923123 5.958749 48 H 4.580707 3.484295 4.920851 3.328589 5.270556 6 7 8 9 10 6 N 0.000000 7 N 2.253477 0.000000 8 N 4.409457 6.392092 0.000000 9 N 9.050928 11.140077 7.627799 0.000000 10 C 1.317385 1.358751 5.705355 9.819762 0.000000 11 C 2.199407 1.320253 5.620570 11.219717 2.090959 12 C 2.439728 3.604376 3.304469 9.926835 3.480090 13 C 3.306057 4.409040 2.967204 9.999376 4.296405 14 C 4.620600 5.893985 2.480714 10.050856 5.735278 15 C 5.736437 6.928158 3.200824 10.408099 6.778912 16 C 4.728514 6.428354 1.300306 8.884585 5.996211 17 C 6.076002 8.057925 2.304002 7.745717 7.387636 18 C 5.238038 7.347198 1.382179 6.855476 6.543057 19 C 8.127034 10.274322 6.486214 1.157548 8.982433 20 C 5.583251 7.814359 2.467563 5.381903 6.808108 21 C 6.500218 8.735327 3.729822 4.822859 7.678402 22 C 7.196309 9.434808 4.874285 3.501659 8.266251 23 C 7.085587 9.297889 5.085053 2.591071 8.063692 24 C 6.252578 8.436124 4.253837 3.507548 7.235780 25 C 5.445438 7.654246 2.876040 4.827650 6.565143 26 C 4.025806 4.357606 4.440787 11.367113 4.653832 27 C 4.381153 4.435587 5.236568 11.601961 4.752378 28 C 5.465545 5.011177 6.580398 12.932062 5.600436 29 C 6.169856 5.493067 7.228733 13.983877 6.293689 30 C 5.926144 5.429549 6.679091 13.799898 6.222099 31 C 4.924460 4.883295 5.343316 12.554396 5.453286 32 H 2.099713 2.152533 6.334026 9.520611 1.081221 33 H 3.228124 2.147540 6.111783 12.168396 3.149909 34 H 3.254610 5.024989 1.972205 8.190904 4.388404 35 H 5.112830 6.136584 3.314445 10.933012 6.163573 36 H 6.956827 8.956915 3.346447 7.695833 8.253374 37 H 6.896328 9.074145 4.066434 5.625469 8.096841 38 H 8.033833 10.245938 5.830307 3.482691 9.070393 39 H 6.488644 8.568592 4.893825 3.493500 7.350401 40 H 5.027287 7.141357 2.533063 5.641486 6.126718 41 H 4.161199 4.484736 5.012162 10.836205 4.538380 42 H 7.114911 6.216279 8.303857 14.998720 7.116230 43 H 6.728553 6.115023 7.420243 14.685816 7.001712 44 H 3.264579 3.965446 3.995485 10.824326 4.127702 45 H 2.522287 4.184917 2.666798 9.059894 3.751295 46 H 5.621414 6.952048 3.031864 9.702510 6.650673 47 H 6.636621 7.916781 3.497048 10.593845 7.740461 48 H 6.086880 6.946739 4.205029 11.374392 6.987489 11 12 13 14 15 11 C 0.000000 12 C 2.528292 0.000000 13 C 3.380112 1.552532 0.000000 14 C 4.792048 2.544873 1.563855 0.000000 15 C 5.893254 3.919199 2.562579 1.535040 0.000000 16 C 5.442958 2.951645 2.528827 1.507811 2.485121 17 C 7.217540 4.778712 4.832702 3.918521 4.668546 18 C 6.643107 4.334619 4.278296 3.675896 4.366397 19 C 10.266119 8.855927 8.919097 8.923073 9.307944 20 C 7.329621 5.288963 5.286202 4.941261 5.512446 21 C 8.308537 6.326132 6.525235 6.146096 6.795308 22 C 9.169392 7.391631 7.587762 7.343664 7.916728 23 C 9.156946 7.569671 7.617831 7.542091 7.971484 24 C 8.279060 6.730699 6.592358 6.605217 6.919083 25 C 7.321593 5.544976 5.342164 5.245848 5.606511 26 C 3.292846 2.516291 1.525919 2.538468 3.023074 27 C 3.686015 3.575140 2.538253 3.633920 3.703422 28 C 4.347247 4.712841 3.807747 4.773054 4.697817 29 C 4.673683 5.077755 4.349216 5.118148 5.131830 30 C 4.367514 4.396902 3.844473 4.405985 4.660359 31 C 3.684191 3.118108 2.556783 3.107477 3.630402 32 H 3.134948 4.466748 5.223045 6.640602 7.626506 33 H 1.080223 2.862850 3.582899 4.863796 5.921957 34 H 4.388672 2.659663 1.928568 2.483005 3.043979 35 H 4.913635 2.759053 2.164627 1.091631 2.152468 36 H 8.143087 5.743192 5.893146 4.954190 5.663245 37 H 8.561991 6.491000 6.816785 6.307668 7.061882 38 H 10.003942 8.252922 8.547726 8.271742 8.891563 39 H 8.520996 7.183533 6.931945 7.082022 7.265441 40 H 6.780740 5.064190 4.628996 4.626451 4.840411 41 H 3.964178 3.815243 2.736362 3.886947 3.858412 42 H 5.503679 6.124587 5.432136 6.168104 6.096857 43 H 5.026887 5.078564 4.689643 5.071135 5.364227 44 H 2.732485 1.089121 2.185860 2.810132 4.236161 45 H 3.302394 1.088927 2.177709 2.741436 4.174157 46 H 6.069537 4.211594 2.785450 2.169268 1.091262 47 H 6.843309 4.710036 3.511785 2.170515 1.091624 48 H 5.887411 4.257034 2.833003 2.176330 1.091342 16 17 18 19 20 16 C 0.000000 17 C 2.433429 0.000000 18 C 2.228652 1.363372 0.000000 19 C 7.735482 6.602922 5.697957 0.000000 20 C 3.598282 2.532528 1.473649 4.224388 0.000000 21 C 4.717718 3.026312 2.501136 3.715554 1.399588 22 C 5.972760 4.401029 3.771539 2.451449 2.418833 23 C 6.318474 5.194308 4.264422 1.433543 2.790845 24 C 5.541644 4.933090 3.763307 2.451369 2.419316 25 C 4.160558 3.753586 2.487465 3.715938 1.399026 26 C 3.871797 6.256418 5.772543 10.313151 6.784367 27 C 4.902618 7.276639 6.609780 10.610399 7.439576 28 C 6.146336 8.555195 7.954693 11.958163 8.817557 29 C 6.576255 8.984064 8.570275 12.970975 9.581759 30 C 5.850283 8.185022 7.948360 12.738813 9.089827 31 C 4.506581 6.825605 6.589030 11.474832 7.748927 32 H 6.787828 8.002150 7.067502 8.779122 7.120713 33 H 5.712725 7.612275 7.179978 11.184213 8.019941 34 H 2.477555 4.256032 3.239951 7.134196 3.841421 35 H 2.118212 4.262663 4.327646 9.792342 5.698959 36 H 3.491743 1.079404 2.204996 6.593863 2.931777 37 H 4.821230 2.742175 2.724821 4.580601 2.159202 38 H 6.858389 5.064764 4.643806 2.673610 3.401244 39 H 6.183381 5.870013 4.631923 2.673830 3.401928 40 H 3.784555 4.022397 2.687733 4.588623 2.149118 41 H 4.944309 7.208132 6.367890 9.887803 7.014154 42 H 7.639516 10.048261 9.647735 13.999876 10.656021 43 H 6.478049 8.719723 8.625965 13.606977 9.841607 44 H 3.341521 5.092129 4.923242 9.738016 6.020119 45 H 2.543451 3.925950 3.468260 7.975941 4.372566 46 H 2.773319 4.798365 4.219801 8.638760 5.134337 47 H 2.688479 4.466222 4.409537 9.484710 5.615209 48 H 3.439780 5.701347 5.421184 10.289125 6.559408 21 22 23 24 25 21 C 0.000000 22 C 1.383371 0.000000 23 C 2.405440 1.398788 0.000000 24 C 2.786165 2.424002 1.397757 0.000000 25 C 2.411852 2.785624 2.405015 1.384215 0.000000 26 C 8.044224 9.087227 9.048693 7.954169 6.745561 27 C 8.760205 9.675233 9.441843 8.234130 7.146173 28 C 10.138455 11.058722 10.809440 9.584363 8.515455 29 C 10.860993 11.879820 11.759941 10.594035 9.445454 30 C 10.300635 11.415314 11.455910 10.386237 9.153463 31 C 8.937847 10.072219 10.166498 9.144612 7.883757 32 H 7.905048 8.322301 8.007144 7.227381 6.752220 33 H 9.019685 9.968998 10.022764 9.135020 8.095161 34 H 5.176502 6.059883 5.884446 4.755296 3.572121 35 H 6.790271 8.058932 8.388530 7.541132 6.169583 36 H 2.927759 4.244381 5.257741 5.270318 4.274520 37 H 1.083766 2.131316 3.383197 3.869734 3.398710 38 H 2.144340 1.083653 2.156487 3.405713 3.869256 39 H 3.870002 3.406013 2.155628 1.083844 2.145587 40 H 3.392528 3.868370 3.387307 2.139860 1.082768 41 H 8.356873 9.158127 8.790677 7.527081 6.539584 42 H 11.940910 12.951182 12.806479 11.621765 10.492345 43 H 11.001603 12.168352 12.295471 11.275704 10.010911 44 H 6.968169 8.113660 8.422709 7.661823 6.440285 45 H 5.316232 6.396601 6.671676 5.950815 4.774798 46 H 6.484955 7.479504 7.365032 6.216257 4.982353 47 H 6.805101 7.969164 8.131958 7.176101 5.859554 48 H 7.856261 8.965870 8.974158 7.871981 6.586183 26 27 28 29 30 26 C 0.000000 27 C 1.392848 0.000000 28 C 2.402950 1.383715 0.000000 29 C 2.823358 2.427269 1.383199 0.000000 30 C 2.442203 2.784442 2.377573 1.388778 0.000000 31 C 1.392493 2.374286 2.713360 2.389039 1.382279 32 H 5.624704 5.586280 6.407032 7.189932 7.223541 33 H 3.136290 3.625669 4.029925 4.046286 3.606672 34 H 3.200197 3.622478 5.004572 5.882588 5.634921 35 H 2.743723 4.024593 4.967914 5.013521 4.052867 36 H 7.309254 8.351245 9.623211 10.019241 9.174873 37 H 8.337594 9.190565 10.549791 11.156052 10.472860 38 H 10.059479 10.693122 12.076547 12.865244 12.353403 39 H 8.183606 8.281863 9.585759 10.690762 10.622931 40 H 5.938562 6.222445 7.572968 8.556480 8.358553 41 H 2.146194 1.081217 2.143514 3.400044 3.865522 42 H 3.906309 3.401713 2.144304 1.083207 2.162850 43 H 3.407686 3.867114 3.375508 2.163019 1.083276 44 H 2.744272 3.983333 4.918344 4.981294 4.056782 45 H 3.461853 4.481048 5.702495 6.130328 5.432923 46 H 3.361348 3.718905 4.807137 5.503778 5.266604 47 H 4.025579 4.761314 5.675197 5.988288 5.418123 48 H 2.698052 3.224700 3.968019 4.282688 3.892093 31 32 33 34 35 31 C 0.000000 32 H 6.491178 0.000000 33 H 3.118581 4.164912 0.000000 34 H 4.431436 5.021391 4.964621 0.000000 35 H 2.787277 7.143920 4.775939 3.492424 0.000000 36 H 7.820335 8.821259 8.539950 5.299132 5.206988 37 H 9.093189 8.394993 9.200240 5.714071 6.798199 38 H 10.997121 9.087352 10.802914 7.087530 8.923492 39 H 9.452540 7.244304 9.408850 5.022061 8.081403 40 H 7.144402 6.375835 7.522094 2.762501 5.635216 41 H 3.363151 5.228464 4.176589 3.192352 4.519903 42 H 3.383567 7.967971 4.811094 6.935866 6.018269 43 H 2.132890 8.023845 4.128171 6.551485 4.515420 44 H 2.821165 5.164233 2.694351 3.639084 2.579973 45 H 4.111033 4.601167 3.790974 2.552248 3.065313 46 H 4.274095 7.389781 6.256069 2.604281 3.059538 47 H 4.431512 8.586091 6.837917 3.859055 2.511411 48 H 3.100639 7.875742 5.761071 3.711729 2.473808 36 37 38 39 40 36 H 0.000000 37 H 2.316663 0.000000 38 H 4.706443 2.454885 0.000000 39 H 6.281560 4.953547 4.300910 0.000000 40 H 4.744132 4.294218 4.952011 2.469074 0.000000 41 H 8.285063 8.899710 10.199939 7.469215 5.566439 42 H 11.078497 12.238771 13.940772 11.680585 9.584319 43 H 9.658016 11.087552 13.072433 11.567512 9.261344 44 H 5.988019 6.984144 8.915861 8.179410 6.015537 45 H 4.841906 5.444313 7.221319 6.513864 4.465504 46 H 5.804011 6.908878 8.501415 6.446838 4.108288 47 H 5.350553 6.977443 8.894084 7.600355 5.207540 48 H 6.692626 8.123573 9.950683 8.144092 5.755971 41 42 43 44 45 41 H 0.000000 42 H 4.282505 0.000000 43 H 4.948304 2.523711 0.000000 44 H 4.468029 5.980320 4.536966 0.000000 45 H 4.557700 7.187961 6.084077 1.768399 0.000000 46 H 3.563692 6.462108 6.091758 4.763711 4.380882 47 H 4.937288 6.904226 5.986691 4.915126 4.821864 48 H 3.577229 5.179448 4.584424 4.450983 4.748302 46 47 48 46 H 0.000000 47 H 1.773232 0.000000 48 H 1.773021 1.767749 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329799 0.0727129 0.0650595 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3194233597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.030605 0.003645 -0.003814 Rot= 1.000000 0.000022 0.000643 -0.000626 Ang= 0.10 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2061 1022. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77421980 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000206327 0.000540457 -0.000275085 2 9 -0.000025416 0.001134459 0.000185310 3 9 -0.000719666 0.000161948 0.000377482 4 8 -0.000990758 -0.000821962 0.001233686 5 7 0.001065877 -0.000522689 0.001194461 6 7 -0.000431677 -0.001587684 0.001097672 7 7 -0.000685767 0.000643581 -0.000787613 8 7 -0.000051024 -0.000295679 -0.001031730 9 7 -0.000274002 0.000351064 -0.000649522 10 6 -0.002713135 0.000205830 -0.001478476 11 6 0.001890569 0.000892334 0.000453686 12 6 0.001473578 0.000230896 -0.000372614 13 6 -0.000878754 -0.000016781 0.000159598 14 6 -0.000000755 0.000031266 0.000558442 15 6 0.000149173 0.000024741 0.000221025 16 6 -0.000058148 -0.000763989 0.000231450 17 6 -0.000066028 -0.000049396 -0.000242277 18 6 0.000723939 -0.000163541 -0.000209458 19 6 0.000401900 -0.000640219 0.001262830 20 6 0.000353910 -0.000075089 0.000026946 21 6 0.000361475 -0.000210671 -0.000709185 22 6 0.000470396 -0.000125953 -0.000618534 23 6 0.000172267 0.000082910 -0.000136368 24 6 -0.000701659 0.000191255 0.000554845 25 6 -0.000685726 0.000209608 0.000192068 26 6 -0.000329092 -0.001066672 -0.000382148 27 6 -0.000011204 0.000087775 0.000356557 28 6 0.000633929 -0.000020670 -0.000321110 29 6 0.000233618 -0.000139039 -0.000118110 30 6 -0.000006069 -0.000061322 0.000156597 31 6 0.000039062 -0.000020978 -0.000086549 32 1 -0.000268463 -0.000055976 -0.000136518 33 1 0.000251054 0.000172022 -0.000293211 34 1 0.000613381 0.001274837 0.000070119 35 1 0.000260745 -0.000209091 0.000191741 36 1 0.000095616 -0.000010107 -0.000108273 37 1 -0.000108366 0.000130325 -0.000089606 38 1 0.000281152 -0.000105869 0.000035630 39 1 -0.000003571 0.000017374 0.000254308 40 1 -0.000154672 0.000146055 -0.000005129 41 1 0.000066011 -0.000026811 0.000113968 42 1 0.000087329 -0.000042551 0.000074624 43 1 -0.000086064 0.000002418 0.000070544 44 1 -0.000479096 0.000475335 -0.000661481 45 1 0.000362987 0.000076818 -0.000108321 46 1 -0.000116601 0.000005272 -0.000216431 47 1 -0.000167641 -0.000152066 -0.000022951 48 1 0.000231716 0.000096224 -0.000012891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713135 RMS 0.000563871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338085 RMS 0.000527949 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.59D-04 DEPred=-2.37D-04 R=-6.69D-01 Trust test=-6.69D-01 RLast= 1.99D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00213 0.00299 0.00316 0.00599 0.00765 Eigenvalues --- 0.01075 0.01115 0.01231 0.01451 0.01550 Eigenvalues --- 0.01629 0.01685 0.01710 0.01806 0.01812 Eigenvalues --- 0.02038 0.02118 0.02127 0.02177 0.02183 Eigenvalues --- 0.02211 0.02212 0.02215 0.02224 0.02237 Eigenvalues --- 0.02242 0.02244 0.02263 0.02268 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02381 0.02479 Eigenvalues --- 0.02530 0.02557 0.02587 0.04167 0.04423 Eigenvalues --- 0.04830 0.05365 0.05416 0.05532 0.05612 Eigenvalues --- 0.05832 0.06580 0.07262 0.09540 0.12611 Eigenvalues --- 0.14828 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16051 0.16495 Eigenvalues --- 0.17495 0.17739 0.19474 0.21946 0.22103 Eigenvalues --- 0.22310 0.22683 0.23311 0.23514 0.23686 Eigenvalues --- 0.23730 0.24371 0.24626 0.24840 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26088 0.27349 0.27813 0.28965 0.29190 Eigenvalues --- 0.30533 0.31422 0.32873 0.34036 0.34557 Eigenvalues --- 0.34655 0.34710 0.34740 0.34891 0.35025 Eigenvalues --- 0.35369 0.35467 0.35533 0.35545 0.35579 Eigenvalues --- 0.35623 0.35647 0.35843 0.35914 0.36043 Eigenvalues --- 0.36172 0.37906 0.40331 0.42145 0.42802 Eigenvalues --- 0.43276 0.43391 0.44027 0.46061 0.46388 Eigenvalues --- 0.46915 0.47086 0.47184 0.47247 0.47433 Eigenvalues --- 0.48245 0.48467 0.48621 0.50094 0.51584 Eigenvalues --- 0.52148 0.53242 0.54082 0.55733 0.59741 Eigenvalues --- 0.62738 0.64950 1.29856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.17337829D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35934 0.34300 0.29766 Iteration 1 RMS(Cart)= 0.09658757 RMS(Int)= 0.00089872 Iteration 2 RMS(Cart)= 0.00262503 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28081 -0.00039 0.00199 -0.00379 -0.00181 3.27900 R2 3.24694 0.00037 0.00131 -0.00156 -0.00025 3.24669 R3 2.56422 0.00039 0.00169 -0.00235 -0.00066 2.56355 R4 2.54419 -0.00082 -0.00427 0.00623 0.00195 2.54614 R5 2.65922 -0.00034 -0.00390 0.00587 0.00197 2.66119 R6 1.84581 -0.00065 -0.00292 0.00457 0.00166 1.84747 R7 2.55728 -0.00141 -0.00099 0.00042 -0.00057 2.55671 R8 2.53815 0.00123 0.00325 -0.00411 -0.00086 2.53729 R9 2.73957 -0.00089 -0.00451 0.00635 0.00183 2.74140 R10 2.48950 -0.00004 -0.00031 0.00044 0.00013 2.48963 R11 2.56767 -0.00015 -0.00033 0.00034 0.00001 2.56768 R12 2.49492 -0.00234 -0.00416 0.00493 0.00077 2.49569 R13 2.45722 -0.00050 -0.00144 0.00220 0.00076 2.45798 R14 2.61194 -0.00054 -0.00088 0.00104 0.00016 2.61210 R15 2.18745 -0.00073 -0.00071 0.00090 0.00019 2.18764 R16 2.04321 -0.00030 -0.00048 0.00037 -0.00011 2.04310 R17 2.04133 0.00011 0.00039 -0.00055 -0.00016 2.04117 R18 2.93386 -0.00028 -0.00021 0.00021 -0.00000 2.93386 R19 2.05814 0.00079 0.00126 -0.00124 0.00002 2.05816 R20 2.05777 -0.00016 0.00075 -0.00136 -0.00061 2.05717 R21 2.95526 -0.00032 -0.00087 0.00208 0.00121 2.95647 R22 2.88357 -0.00041 0.00002 -0.00104 -0.00102 2.88255 R23 2.90081 0.00004 -0.00009 0.00022 0.00013 2.90093 R24 2.84935 -0.00126 -0.00172 0.00221 0.00049 2.84984 R25 2.06288 -0.00037 0.00063 -0.00116 -0.00053 2.06235 R26 2.06219 -0.00013 -0.00031 0.00034 0.00003 2.06222 R27 2.06287 0.00022 0.00050 -0.00050 -0.00000 2.06287 R28 2.06234 0.00004 0.00000 -0.00000 0.00000 2.06234 R29 2.57640 0.00044 0.00028 -0.00032 -0.00004 2.57636 R30 2.03978 -0.00014 -0.00027 0.00024 -0.00002 2.03976 R31 2.78479 0.00016 -0.00005 0.00030 0.00025 2.78505 R32 2.70900 0.00058 0.00115 -0.00122 -0.00007 2.70893 R33 2.64484 -0.00061 -0.00121 0.00135 0.00015 2.64499 R34 2.64378 -0.00092 -0.00142 0.00145 0.00003 2.64381 R35 2.61419 0.00035 0.00005 0.00022 0.00028 2.61447 R36 2.04802 0.00011 0.00049 -0.00066 -0.00017 2.04785 R37 2.64333 -0.00081 -0.00101 0.00087 -0.00015 2.64318 R38 2.04781 -0.00002 0.00018 -0.00032 -0.00014 2.04767 R39 2.64138 -0.00051 -0.00087 0.00091 0.00003 2.64141 R40 2.61579 0.00041 0.00018 0.00009 0.00027 2.61606 R41 2.04817 -0.00010 0.00006 -0.00022 -0.00016 2.04801 R42 2.04614 -0.00002 0.00010 -0.00017 -0.00007 2.04606 R43 2.63210 -0.00028 -0.00043 0.00033 -0.00010 2.63200 R44 2.63143 0.00045 0.00001 0.00027 0.00028 2.63171 R45 2.61484 -0.00016 0.00048 -0.00093 -0.00045 2.61439 R46 2.04320 0.00011 0.00009 0.00003 0.00011 2.04332 R47 2.61387 -0.00025 0.00031 -0.00067 -0.00036 2.61351 R48 2.62441 0.00023 0.00011 0.00007 0.00018 2.62459 R49 2.04696 -0.00008 -0.00004 -0.00002 -0.00007 2.04690 R50 2.61213 -0.00009 -0.00033 0.00048 0.00015 2.61227 R51 2.04710 0.00004 0.00016 -0.00021 -0.00005 2.04705 A1 1.56329 -0.00080 -0.00151 0.00171 0.00020 1.56349 A2 1.86043 -0.00004 0.00573 -0.00854 -0.00281 1.85762 A3 1.90782 0.00090 0.00027 0.00135 0.00162 1.90945 A4 2.11139 -0.00061 -0.00392 0.00493 0.00101 2.11240 A5 2.26336 -0.00028 0.00353 -0.00605 -0.00252 2.26084 A6 1.79546 -0.00208 -0.00226 -0.00032 -0.00258 1.79288 A7 1.79076 -0.00126 -0.00086 -0.00153 -0.00239 1.78838 A8 1.96052 -0.00015 0.00019 0.00013 0.00032 1.96084 A9 2.00204 0.00216 0.00253 0.00039 0.00292 2.00496 A10 2.12708 -0.00111 -0.00106 -0.00063 -0.00168 2.12540 A11 2.15403 -0.00104 -0.00147 0.00023 -0.00123 2.15279 A12 1.92869 0.00028 0.00031 0.00011 0.00043 1.92911 A13 2.14426 0.00023 0.00042 0.00016 0.00058 2.14483 A14 2.21017 -0.00052 -0.00070 -0.00033 -0.00103 2.20915 A15 1.96512 0.00087 0.00044 0.00114 0.00158 1.96670 A16 1.90023 -0.00026 0.00312 -0.00565 -0.00253 1.89770 A17 1.85683 -0.00041 -0.00242 0.00229 -0.00013 1.85670 A18 1.92768 -0.00048 -0.00291 0.00397 0.00105 1.92873 A19 1.91667 -0.00006 0.00039 -0.00086 -0.00048 1.91620 A20 1.89487 0.00034 0.00150 -0.00108 0.00042 1.89528 A21 1.91660 -0.00028 0.00195 -0.00396 -0.00201 1.91459 A22 1.92397 -0.00078 -0.00254 0.00525 0.00272 1.92669 A23 1.87002 0.00055 -0.00107 0.00006 -0.00101 1.86902 A24 1.91102 0.00134 0.00159 0.00094 0.00253 1.91355 A25 1.91367 -0.00092 -0.00121 0.00082 -0.00039 1.91328 A26 1.92822 0.00005 0.00122 -0.00318 -0.00195 1.92626 A27 1.94720 0.00024 -0.00173 0.00185 0.00014 1.94734 A28 1.93409 -0.00007 -0.00302 0.00733 0.00432 1.93840 A29 1.88287 -0.00009 0.00143 -0.00309 -0.00167 1.88120 A30 1.91131 -0.00079 -0.00119 -0.00073 -0.00190 1.90941 A31 1.90052 -0.00007 0.00224 -0.00447 -0.00223 1.89829 A32 1.88636 0.00081 0.00252 -0.00124 0.00128 1.88764 A33 1.92389 0.00026 -0.00212 0.00367 0.00155 1.92544 A34 1.92524 0.00012 0.00208 -0.00264 -0.00056 1.92467 A35 1.93358 -0.00022 -0.00036 -0.00012 -0.00048 1.93311 A36 1.89628 -0.00010 0.00093 -0.00137 -0.00044 1.89585 A37 1.89631 -0.00014 -0.00135 0.00145 0.00010 1.89642 A38 1.88760 0.00008 0.00084 -0.00105 -0.00020 1.88739 A39 1.98209 0.00093 0.00088 -0.00096 -0.00009 1.98200 A40 2.13747 0.00124 -0.00137 0.00302 0.00163 2.13910 A41 2.16326 -0.00217 0.00058 -0.00249 -0.00193 2.16133 A42 1.92730 0.00045 0.00057 -0.00011 0.00046 1.92776 A43 2.11035 -0.00019 0.00120 -0.00218 -0.00098 2.10937 A44 2.24531 -0.00026 -0.00178 0.00230 0.00051 2.24582 A45 1.99150 -0.00042 -0.00013 -0.00081 -0.00094 1.99057 A46 2.08590 0.00028 -0.00041 0.00130 0.00089 2.08679 A47 2.20571 0.00015 0.00052 -0.00048 0.00005 2.20576 A48 2.11203 0.00017 0.00123 -0.00172 -0.00049 2.11154 A49 2.09353 0.00022 -0.00018 0.00076 0.00058 2.09410 A50 2.07762 -0.00039 -0.00105 0.00096 -0.00008 2.07754 A51 2.10698 0.00027 0.00062 -0.00054 0.00008 2.10706 A52 2.09894 -0.00028 -0.00138 0.00158 0.00019 2.09913 A53 2.07715 0.00002 0.00074 -0.00100 -0.00027 2.07688 A54 2.08867 0.00029 0.00137 -0.00167 -0.00030 2.08837 A55 2.09867 0.00017 0.00151 -0.00186 -0.00035 2.09832 A56 2.09581 -0.00045 -0.00288 0.00353 0.00065 2.09646 A57 2.09230 0.00017 0.00092 -0.00108 -0.00016 2.09214 A58 2.09344 0.00052 0.00199 -0.00236 -0.00037 2.09307 A59 2.09744 -0.00069 -0.00291 0.00344 0.00053 2.09797 A60 2.08830 0.00049 0.00223 -0.00268 -0.00045 2.08785 A61 2.09567 -0.00048 -0.00285 0.00349 0.00063 2.09630 A62 2.09921 -0.00001 0.00063 -0.00081 -0.00018 2.09903 A63 2.10733 0.00004 -0.00028 0.00050 0.00022 2.10755 A64 2.08460 -0.00023 -0.00188 0.00250 0.00063 2.08523 A65 2.09123 0.00018 0.00216 -0.00301 -0.00085 2.09038 A66 2.10773 -0.00133 -0.00162 0.00048 -0.00112 2.10661 A67 2.13422 0.00116 0.00066 0.00046 0.00114 2.13535 A68 2.04120 0.00017 0.00087 -0.00091 -0.00003 2.04117 A69 2.09205 0.00007 0.00025 -0.00046 -0.00021 2.09185 A70 2.09099 -0.00010 -0.00157 0.00226 0.00069 2.09168 A71 2.10014 0.00004 0.00132 -0.00180 -0.00048 2.09966 A72 2.06816 0.00009 0.00167 -0.00249 -0.00082 2.06734 A73 2.07483 -0.00008 -0.00026 0.00031 0.00005 2.07488 A74 2.14020 -0.00001 -0.00141 0.00218 0.00077 2.14097 A75 2.06162 0.00003 0.00113 -0.00174 -0.00061 2.06102 A76 2.09948 -0.00011 -0.00237 0.00350 0.00114 2.10062 A77 2.12208 0.00008 0.00124 -0.00177 -0.00053 2.12155 A78 2.07895 0.00012 -0.00013 0.00038 0.00026 2.07921 A79 2.12227 0.00005 0.00134 -0.00196 -0.00062 2.12165 A80 2.08196 -0.00016 -0.00121 0.00158 0.00036 2.08233 A81 2.07731 0.00077 0.00110 -0.00074 0.00036 2.07767 A82 2.05354 -0.00040 -0.00040 0.00022 -0.00018 2.05336 A83 2.15233 -0.00037 -0.00071 0.00053 -0.00018 2.15215 A84 3.13454 0.00057 0.00506 -0.00020 0.00485 3.13939 A85 3.14591 -0.00023 -0.00320 0.00369 0.00050 3.14641 D1 0.00297 -0.00005 -0.00352 0.00713 0.00361 0.00658 D2 3.11657 -0.00034 0.00100 -0.00964 -0.00867 3.10790 D3 0.00436 0.00005 0.00245 -0.00442 -0.00196 0.00239 D4 -3.11609 0.00004 0.00314 -0.00503 -0.00190 -3.11799 D5 1.26219 -0.00010 -0.04140 0.05236 0.01095 1.27314 D6 -0.84476 -0.00109 -0.04302 0.05038 0.00737 -0.83739 D7 -2.94370 -0.00104 -0.04240 0.05118 0.00879 -2.93491 D8 0.00134 0.00006 0.00143 -0.00199 -0.00057 0.00077 D9 3.10895 0.00010 -0.00150 0.00438 0.00287 3.11182 D10 -0.00226 -0.00007 -0.00144 0.00147 0.00003 -0.00223 D11 -3.13192 -0.00009 -0.00482 0.00692 0.00211 -3.12982 D12 -3.10599 -0.00011 0.00205 -0.00594 -0.00389 -3.10988 D13 0.04754 -0.00014 -0.00132 -0.00049 -0.00182 0.04572 D14 -1.57296 -0.00014 -0.00829 0.01306 0.00477 -1.56819 D15 2.56642 0.00007 -0.00710 0.01127 0.00417 2.57059 D16 0.52737 0.00002 -0.00914 0.01416 0.00502 0.53239 D17 1.52695 -0.00006 -0.01202 0.02111 0.00909 1.53604 D18 -0.61686 0.00015 -0.01083 0.01932 0.00849 -0.60837 D19 -2.65590 0.00010 -0.01286 0.02221 0.00934 -2.64657 D20 -0.00002 -0.00003 -0.00101 0.00195 0.00094 0.00091 D21 3.13353 0.00001 -0.00011 0.00044 0.00033 3.13387 D22 -0.00128 -0.00000 0.00018 -0.00111 -0.00092 -0.00220 D23 -3.13470 -0.00005 -0.00074 0.00043 -0.00031 -3.13500 D24 0.00208 0.00004 0.00076 -0.00026 0.00050 0.00258 D25 3.13118 0.00007 0.00429 -0.00596 -0.00166 3.12952 D26 -0.00943 0.00004 0.00356 -0.00777 -0.00422 -0.01365 D27 -3.12255 0.00026 -0.00100 0.00919 0.00818 -3.11438 D28 0.01307 -0.00001 -0.00162 0.00430 0.00268 0.01575 D29 -3.14008 -0.00003 -0.00305 0.00549 0.00244 -3.13764 D30 0.93244 0.00011 -0.01953 0.01947 -0.00006 0.93238 D31 3.04720 -0.00017 -0.02042 0.02406 0.00364 3.05084 D32 -1.11783 0.00016 -0.01866 0.02124 0.00258 -1.11525 D33 3.06079 0.00004 -0.01731 0.01585 -0.00145 3.05933 D34 -1.10764 -0.00025 -0.01820 0.02044 0.00224 -1.10539 D35 1.01052 0.00008 -0.01644 0.01763 0.00118 1.01170 D36 -1.13309 0.00012 -0.01703 0.01645 -0.00058 -1.13366 D37 0.98168 -0.00016 -0.01792 0.02104 0.00312 0.98480 D38 3.09983 0.00017 -0.01617 0.01823 0.00206 3.10189 D39 -1.01288 -0.00061 -0.02026 -0.05076 -0.07101 -1.08389 D40 1.12177 -0.00150 -0.02509 -0.04520 -0.07029 1.05148 D41 -3.09960 -0.00061 -0.02290 -0.04439 -0.06729 3.11629 D42 -3.12318 -0.00063 -0.02209 -0.04978 -0.07187 3.08814 D43 -0.98853 -0.00152 -0.02692 -0.04422 -0.07115 -1.05968 D44 1.07329 -0.00063 -0.02474 -0.04341 -0.06815 1.00514 D45 1.05065 -0.00039 -0.02240 -0.04938 -0.07178 0.97888 D46 -3.09788 -0.00128 -0.02723 -0.04382 -0.07106 3.11425 D47 -1.03607 -0.00039 -0.02504 -0.04302 -0.06806 -1.10413 D48 -0.03621 0.00041 0.01522 0.00334 0.01856 -0.01765 D49 3.11467 0.00077 0.02221 -0.00190 0.02032 3.13498 D50 2.04297 -0.00011 0.01627 -0.00091 0.01536 2.05833 D51 -1.08934 0.00024 0.02326 -0.00615 0.01711 -1.07223 D52 -2.13244 0.00099 0.01824 -0.00124 0.01700 -2.11544 D53 1.01843 0.00135 0.02524 -0.00648 0.01876 1.03719 D54 1.00713 -0.00021 -0.00749 0.01406 0.00657 1.01370 D55 3.10126 -0.00010 -0.00636 0.01302 0.00666 3.10792 D56 -1.09240 -0.00006 -0.00419 0.00992 0.00573 -1.08667 D57 -1.14055 0.00027 -0.00166 0.00398 0.00232 -1.13824 D58 0.95357 0.00038 -0.00054 0.00294 0.00241 0.95598 D59 3.04309 0.00041 0.00164 -0.00016 0.00148 3.04458 D60 3.08339 -0.00022 -0.00533 0.00850 0.00317 3.08655 D61 -1.10567 -0.00010 -0.00421 0.00747 0.00326 -1.10242 D62 0.98385 -0.00007 -0.00203 0.00437 0.00233 0.98618 D63 2.40898 -0.00001 -0.01260 0.00698 -0.00561 2.40336 D64 -0.76355 -0.00027 -0.00762 -0.01151 -0.01913 -0.78268 D65 -1.71877 -0.00030 -0.01761 0.01379 -0.00383 -1.72260 D66 1.39189 -0.00056 -0.01263 -0.00471 -0.01734 1.37455 D67 0.34929 -0.00036 -0.01412 0.00728 -0.00684 0.34244 D68 -2.82324 -0.00061 -0.00914 -0.01122 -0.02036 -2.84360 D69 -0.01057 -0.00004 -0.00105 0.00113 0.00009 -0.01048 D70 -3.13967 -0.00001 0.00050 -0.00017 0.00034 -3.13933 D71 3.10780 -0.00002 -0.00175 0.00174 -0.00001 3.10779 D72 -0.02130 0.00001 -0.00020 0.00044 0.00024 -0.02106 D73 2.84149 0.00004 0.00084 -0.00050 0.00034 2.84182 D74 -0.30189 0.00002 -0.00020 0.00069 0.00049 -0.30139 D75 -0.31321 0.00001 -0.00079 0.00085 0.00006 -0.31315 D76 2.82660 -0.00001 -0.00182 0.00204 0.00022 2.82682 D77 3.12920 -0.00002 -0.00196 0.00275 0.00080 3.12999 D78 -0.02901 -0.00005 -0.00368 0.00484 0.00116 -0.02785 D79 -0.01063 -0.00000 -0.00093 0.00157 0.00064 -0.00999 D80 3.11435 -0.00003 -0.00265 0.00366 0.00101 3.11535 D81 -3.13257 0.00003 0.00210 -0.00284 -0.00073 -3.13331 D82 0.00059 0.00005 0.00331 -0.00439 -0.00108 -0.00049 D83 0.00727 0.00001 0.00109 -0.00167 -0.00058 0.00669 D84 3.14043 0.00003 0.00229 -0.00322 -0.00093 3.13951 D85 0.00689 -0.00001 -0.00016 0.00001 -0.00015 0.00675 D86 3.13966 -0.00002 -0.00049 0.00040 -0.00009 3.13957 D87 -3.11829 0.00002 0.00155 -0.00207 -0.00052 -3.11880 D88 0.01448 0.00001 0.00122 -0.00168 -0.00046 0.01402 D89 3.13864 0.00002 0.00139 -0.00200 -0.00062 3.13802 D90 0.00029 0.00002 0.00113 -0.00154 -0.00041 -0.00012 D91 0.00586 0.00002 0.00169 -0.00237 -0.00067 0.00519 D92 -3.13249 0.00002 0.00143 -0.00190 -0.00046 -3.13296 D93 3.14124 -0.00001 -0.00123 0.00191 0.00068 -3.14127 D94 0.00360 -0.00003 -0.00204 0.00275 0.00071 0.00431 D95 -0.00360 -0.00001 -0.00097 0.00144 0.00047 -0.00313 D96 -3.14124 -0.00003 -0.00178 0.00228 0.00050 -3.14074 D97 -0.00025 -0.00000 -0.00014 0.00017 0.00003 -0.00022 D98 -3.13337 -0.00003 -0.00134 0.00170 0.00037 -3.13301 D99 3.13739 0.00002 0.00066 -0.00066 0.00000 3.13739 D100 0.00426 -0.00001 -0.00053 0.00087 0.00034 0.00460 D101 -3.12803 0.00007 0.00248 -0.00200 0.00049 -3.12754 D102 0.01294 0.00015 0.00039 0.00180 0.00219 0.01512 D103 0.00477 -0.00026 -0.00415 0.00298 -0.00117 0.00360 D104 -3.13746 -0.00018 -0.00625 0.00678 0.00053 -3.13693 D105 -0.01485 0.00042 0.00050 0.00254 0.00304 -0.01181 D106 3.12777 -0.00011 -0.00329 0.00295 -0.00033 3.12745 D107 3.13569 0.00077 0.00727 -0.00252 0.00474 3.14043 D108 -0.00487 0.00023 0.00348 -0.00211 0.00137 -0.00350 D109 3.13912 0.00013 0.00227 -0.00188 0.00039 3.13951 D110 -0.00160 0.00010 0.00213 -0.00206 0.00007 -0.00153 D111 -0.00184 0.00004 0.00439 -0.00570 -0.00131 -0.00315 D112 3.14063 0.00002 0.00424 -0.00588 -0.00164 3.13899 D113 3.14066 0.00008 0.00072 -0.00014 0.00058 3.14124 D114 0.00114 -0.00008 -0.00136 0.00118 -0.00019 0.00095 D115 -0.00180 0.00010 0.00086 0.00004 0.00090 -0.00090 D116 -3.14133 -0.00005 -0.00122 0.00136 0.00013 -3.14120 D117 0.00181 -0.00014 -0.00162 0.00090 -0.00072 0.00109 D118 -3.13796 -0.00025 -0.00230 0.00063 -0.00167 -3.13963 D119 3.14131 0.00002 0.00049 -0.00042 0.00006 3.14137 D120 0.00154 -0.00009 -0.00019 -0.00070 -0.00089 0.00065 D121 -3.13899 -0.00056 -0.00432 0.00057 -0.00375 3.14044 D122 0.00158 -0.00003 -0.00059 0.00016 -0.00043 0.00116 D123 0.00082 -0.00045 -0.00365 0.00084 -0.00282 -0.00200 D124 3.14139 0.00008 0.00008 0.00042 0.00050 -3.14129 Item Value Threshold Converged? Maximum Force 0.002338 0.000002 NO RMS Force 0.000528 0.000001 NO Maximum Displacement 0.369840 0.000006 NO RMS Displacement 0.096965 0.000004 NO Predicted change in Energy=-3.158151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977578 7.913535 6.686948 2 9 0 -1.998655 10.794103 2.799364 3 9 0 2.392290 9.358618 -0.029000 4 8 0 1.088518 8.446809 4.499239 5 7 0 1.123469 11.239274 5.070110 6 7 0 2.140777 10.983032 5.924452 7 7 0 2.701472 12.649343 4.511318 8 7 0 -0.488870 7.384283 6.504841 9 7 0 3.762036 4.209089 11.985551 10 6 0 3.059455 11.849967 5.550100 11 6 0 1.478730 12.231590 4.238322 12 6 0 -0.102401 10.464754 5.113206 13 6 0 -0.052771 9.213717 4.195168 14 6 0 -1.350386 8.362937 4.395207 15 6 0 -1.382671 7.152348 3.451818 16 6 0 -1.473658 7.889742 5.821797 17 6 0 -2.194523 7.205581 8.042458 18 6 0 -0.873795 6.998391 7.775106 19 6 0 2.981738 4.684815 11.274940 20 6 0 0.120975 6.408527 8.688631 21 6 0 -0.119356 6.335492 10.065575 22 6 0 0.812345 5.768284 10.916650 23 6 0 2.011226 5.269493 10.396764 24 6 0 2.267305 5.343223 9.024626 25 6 0 1.325899 5.909459 8.182262 26 6 0 0.076027 9.651250 2.739574 27 6 0 1.192502 9.296082 1.986439 28 6 0 1.299151 9.716454 0.672695 29 6 0 0.331324 10.487155 0.054596 30 6 0 -0.788819 10.846194 0.793067 31 6 0 -0.892834 10.425104 2.105611 32 1 0 4.017589 11.914359 6.046834 33 1 0 0.822429 12.618273 3.472522 34 1 0 0.910826 8.015063 5.358189 35 1 0 -2.206131 9.003161 4.174173 36 1 0 -2.746736 6.967438 8.938804 37 1 0 -1.035190 6.737850 10.482362 38 1 0 0.618728 5.717655 11.981589 39 1 0 3.196406 4.955543 8.623366 40 1 0 1.518378 5.960552 7.118005 41 1 0 1.971521 8.692187 2.430961 42 1 0 0.453063 10.795291 -0.976662 43 1 0 -1.581820 11.446949 0.364489 44 1 0 -0.933948 11.110282 4.833859 45 1 0 -0.234777 10.156860 6.148937 46 1 0 -0.506210 6.522573 3.613332 47 1 0 -2.278762 6.555696 3.632565 48 1 0 -1.393648 7.474630 2.409204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936524 0.000000 3 F 8.719387 5.416702 0.000000 4 O 4.647966 4.234384 4.799601 0.000000 5 N 5.522073 3.886145 5.581013 2.850435 0.000000 6 N 6.016708 5.190065 6.176210 3.093689 1.352951 7 N 7.707973 5.335157 5.615956 4.501451 2.188752 8 N 2.550870 5.257080 7.408790 2.763975 4.418037 9 N 9.339192 12.685976 13.143184 9.008375 10.208274 10 C 7.296141 5.853706 6.146405 4.070674 2.085996 11 C 6.670835 4.028545 5.224806 3.813779 1.342674 12 C 4.153556 3.009670 5.821452 2.422261 1.450688 13 C 4.056345 2.869208 4.882921 1.408243 2.500389 14 C 2.846365 2.979519 5.879849 2.442562 3.853409 15 C 3.686354 3.750668 5.588744 2.979848 5.059898 16 C 1.735174 4.224457 7.164844 2.936704 4.304586 17 C 1.718075 6.356563 9.530104 4.987325 6.009543 18 C 2.539188 6.358517 8.783055 4.084102 5.412130 19 C 8.184605 11.574244 12.246263 7.977907 9.214880 20 C 3.984070 7.642616 9.479399 4.758334 6.118399 21 C 4.698380 8.729765 10.832733 6.074596 7.109597 22 C 6.070914 9.952432 11.627295 6.959448 8.013149 23 C 6.755876 10.213763 11.205477 6.762213 8.049822 24 C 6.291267 9.309372 9.904907 5.612567 7.190965 25 C 4.977168 7.992997 8.969879 4.478745 6.175225 26 C 5.284498 2.369386 3.621562 2.360559 3.008381 27 C 6.433956 3.617789 2.346358 2.654476 3.645516 28 C 7.596852 4.069345 1.347360 4.037178 4.656941 29 C 7.846047 3.613415 2.351205 4.948860 5.133085 30 C 6.937506 2.343426 3.606679 4.797621 4.701538 31 C 5.625192 1.356575 4.060295 3.683594 3.676494 32 H 8.083854 6.927932 6.788901 4.795666 3.128204 33 H 6.848879 3.426260 5.034925 4.304192 2.131795 34 H 4.110425 4.768200 5.746450 0.977637 3.244032 35 H 2.845427 2.267293 6.240072 3.357069 4.109639 36 H 2.453415 7.272945 10.608905 6.050410 6.942180 37 H 4.422700 8.741276 11.362429 6.574834 7.363090 38 H 6.766722 10.813615 12.675030 7.978380 8.860676 39 H 7.114598 9.746611 9.741515 5.800047 7.510524 40 H 4.920729 7.374510 7.961800 3.636508 5.675803 41 H 6.573683 4.507335 2.583135 2.262229 3.764565 42 H 8.877203 4.502144 2.592815 5.992050 6.100001 43 H 7.376085 2.555107 4.506608 5.764348 5.431812 44 H 4.222506 2.317918 6.146510 3.361017 2.074950 45 H 3.583981 3.838879 6.760591 2.719722 2.044583 46 H 4.182051 4.597380 5.450784 2.651541 5.198588 47 H 3.414868 4.328600 6.563701 3.958031 5.964697 48 H 4.582637 3.396639 4.881351 3.387407 5.252508 6 7 8 9 10 6 N 0.000000 7 N 2.255641 0.000000 8 N 4.494764 6.470957 0.000000 9 N 9.233185 11.323729 7.628252 0.000000 10 C 1.317453 1.358758 5.783120 10.014572 0.000000 11 C 2.200054 1.320660 5.701311 11.383917 2.089280 12 C 2.441021 3.605052 3.402251 10.064609 3.479515 13 C 3.306441 4.414673 2.978524 10.014445 4.297860 14 C 4.625117 5.899518 2.480027 10.050106 5.739325 15 C 5.762183 6.929626 3.189612 10.390158 6.797271 16 C 4.758479 6.465514 1.300709 8.885468 6.025472 17 C 6.127799 8.128608 2.303357 7.746453 7.442208 18 C 5.328221 7.440975 1.382263 6.855580 6.630150 19 C 8.306773 10.452696 6.487379 1.157647 9.171654 20 C 5.713702 7.940825 2.468390 5.381870 6.935006 21 C 6.622442 8.869699 3.730325 4.824220 7.804088 22 C 7.340325 9.588850 4.875312 3.503472 8.416425 23 C 7.256920 9.464518 5.086244 2.591145 8.239634 24 C 6.436967 8.598712 4.255789 3.505361 7.418729 25 C 5.612743 7.797055 2.877887 4.826078 6.724814 26 C 4.022473 4.361262 4.431195 11.344244 4.651264 27 C 4.387821 4.460534 5.186323 11.509224 4.765241 28 C 5.467495 5.030246 6.530695 12.820982 5.607105 29 C 6.162404 5.491360 7.204596 13.911563 6.284944 30 C 5.910362 5.409147 6.685744 13.785251 6.200495 31 C 4.908934 4.863507 5.363116 12.566617 5.432801 32 H 2.098754 2.151785 6.406211 9.731641 1.081163 33 H 3.228624 2.147292 6.189436 12.321823 3.148160 34 H 3.262250 5.039856 1.916206 8.157007 4.399991 35 H 5.087138 6.123143 3.316891 10.937082 6.141976 36 H 7.007076 9.031592 3.346027 7.697744 8.308686 37 H 6.991630 9.195747 4.066573 5.627396 8.199211 38 H 8.168828 10.401494 5.830882 3.486570 9.215554 39 H 6.687983 8.737760 4.895730 3.490189 7.549622 40 H 5.199737 7.275607 2.536143 5.638672 6.286371 41 H 4.181040 4.529879 4.935650 10.704872 4.569924 42 H 7.106968 6.213757 8.276177 14.911281 7.106634 43 H 6.707171 6.081820 7.443368 14.696682 6.970970 44 H 3.264892 3.960936 4.107719 10.992062 4.124003 45 H 2.525116 4.185191 2.806852 9.242107 3.751956 46 H 5.678337 6.973730 3.017229 9.678025 6.696727 47 H 6.662311 7.918805 3.484285 10.572141 7.759047 48 H 6.095738 6.925789 4.195358 11.355670 6.988485 11 12 13 14 15 11 C 0.000000 12 C 2.527272 0.000000 13 C 3.384511 1.552531 0.000000 14 C 4.795308 2.547670 1.564496 0.000000 15 C 5.882593 3.920629 2.563288 1.535107 0.000000 16 C 5.484125 3.002188 2.533328 1.508068 2.483713 17 C 7.295547 4.855894 4.839562 3.918480 4.662180 18 C 6.740147 4.438066 4.289254 3.675982 4.355856 19 C 10.427217 8.993697 8.935456 8.923375 9.291826 20 C 7.453644 5.411704 5.300046 4.941469 5.498949 21 C 8.442436 6.448027 6.538371 6.146466 6.782699 22 C 9.317642 7.521539 7.602483 7.344307 7.903002 23 C 9.310250 7.705462 7.633923 7.542448 7.955876 24 C 8.424972 6.866207 6.609625 6.605898 6.903003 25 C 7.453010 5.675373 5.358710 5.246317 5.590906 26 C 3.297268 2.515503 1.525378 2.536834 2.979866 27 C 3.710810 3.580397 2.536922 3.624804 3.657109 28 C 4.367133 4.716188 3.806344 4.765412 4.635766 29 C 4.675805 5.077219 4.348967 5.116772 5.059628 30 C 4.350963 4.390930 3.844612 4.411047 4.589784 31 C 3.665537 3.109981 2.557228 3.115146 3.572554 32 H 3.133235 4.466244 5.223980 6.644970 7.653343 33 H 1.080141 2.860909 3.588760 4.866246 5.894000 34 H 4.399513 2.662261 1.928187 2.482223 3.104619 35 H 4.899496 2.728317 2.163732 1.091348 2.150673 36 H 8.225594 5.818843 5.899602 4.953937 5.657021 37 H 8.688441 6.602102 6.828168 6.308226 7.051319 38 H 10.155252 8.380314 8.561642 8.272129 8.878116 39 H 8.667172 7.318111 6.949685 7.082441 7.248365 40 H 6.900729 5.189796 4.646995 4.627623 4.824665 41 H 4.004594 3.825910 2.735357 3.873207 3.829341 42 H 5.505543 6.124074 5.431857 6.166502 6.020995 43 H 4.998921 5.069881 4.690354 5.080490 5.292906 44 H 2.726355 1.089133 2.186632 2.813137 4.216235 45 H 3.300161 1.088606 2.177122 2.745599 4.197524 46 H 6.076468 4.237154 2.790411 2.170461 1.091277 47 H 6.833847 4.712704 3.512355 2.170167 1.091624 48 H 5.850205 4.233177 2.830555 2.176044 1.091343 16 17 18 19 20 16 C 0.000000 17 C 2.432912 0.000000 18 C 2.229295 1.363351 0.000000 19 C 7.736852 6.602794 5.697948 0.000000 20 C 3.599387 2.532660 1.473783 4.224233 0.000000 21 C 4.717995 3.025950 2.500972 3.715385 1.399667 22 C 5.973601 4.400915 3.771675 2.451233 2.419084 23 C 6.319845 5.194181 4.264449 1.433505 2.790728 24 C 5.544157 4.933654 3.763960 2.451087 2.419607 25 C 4.163031 3.754044 2.488012 3.715671 1.399042 26 C 3.873569 6.265563 5.770304 10.293742 6.775585 27 C 4.878132 7.246896 6.561832 10.523374 7.376010 28 C 6.126875 8.533677 7.909096 11.855635 8.751326 29 C 6.577623 8.997476 8.557456 12.906896 9.551231 30 C 5.873478 8.233089 7.972558 12.729861 9.102777 31 C 4.536018 6.877927 6.624643 11.490859 7.777973 32 H 6.811899 8.046455 7.146978 8.981781 7.244092 33 H 5.757614 7.699582 7.278219 11.334907 8.140072 34 H 2.432366 4.183750 3.171748 7.098392 3.781094 35 H 2.119171 4.265567 4.331390 9.797091 5.703322 36 H 3.491004 1.079392 2.205234 6.594188 2.932360 37 H 4.820786 2.741524 2.724549 4.580268 2.159316 38 H 6.858504 5.064095 4.643535 2.673935 3.401269 39 H 6.186097 5.870455 4.632419 2.673990 3.402013 40 H 3.788694 4.023723 2.689124 4.587923 2.149484 41 H 4.900096 7.145266 6.286864 9.761943 6.913614 42 H 7.640256 10.061822 9.631741 13.922423 10.619410 43 H 6.515185 8.792941 8.672266 13.623159 9.878084 44 H 3.411626 5.208729 5.055907 9.904886 6.170789 45 H 2.604164 4.016974 3.609528 8.158747 4.541652 46 H 2.771719 4.788952 4.204983 8.616460 5.115176 47 H 2.687119 4.458318 4.396652 9.464616 5.598589 48 H 3.438679 5.696257 5.412019 10.272699 6.546897 21 22 23 24 25 21 C 0.000000 22 C 1.383517 0.000000 23 C 2.405290 1.398710 0.000000 24 C 2.786453 2.424322 1.397775 0.000000 25 C 2.411873 2.785775 2.404838 1.384358 0.000000 26 C 8.043800 9.082079 9.032018 7.928599 6.722056 27 C 8.703936 9.609294 9.360411 8.143487 7.062240 28 C 10.083117 10.989251 10.716344 9.477195 8.419473 29 C 10.847079 11.852567 11.704978 10.519958 9.381015 30 C 10.333152 11.438349 11.452984 10.362488 9.134747 31 C 8.982440 10.110787 10.186123 9.147938 7.889203 32 H 8.024235 8.471300 8.191558 7.423649 6.918386 33 H 9.155799 10.116199 10.166756 9.264981 8.212388 34 H 5.103109 5.996182 5.842625 4.735137 3.547005 35 H 6.795565 8.064528 8.393272 7.545440 6.173411 36 H 2.927814 4.244632 5.258029 5.271247 4.275281 37 H 1.083678 2.131209 3.382906 3.869942 3.398740 38 H 2.144202 1.083581 2.156750 3.406117 3.869336 39 H 3.870206 3.406383 2.155958 1.083759 2.145536 40 H 3.392775 3.868482 3.386845 2.139437 1.082729 41 H 8.259123 9.049851 8.670088 7.401315 6.421672 42 H 11.922603 12.917072 12.740374 11.534396 10.417250 43 H 11.062407 12.219957 12.317365 11.272498 10.011803 44 H 7.129729 8.281716 8.586896 7.814699 6.585384 45 H 5.473228 6.564080 6.853825 6.140122 4.960901 46 H 6.466536 7.459624 7.343204 6.193978 4.960610 47 H 6.789340 7.951908 8.112503 7.156196 5.840457 48 H 7.844837 8.952913 8.958622 7.855525 6.570684 26 27 28 29 30 26 C 0.000000 27 C 1.392794 0.000000 28 C 2.402555 1.383477 0.000000 29 C 2.823654 2.427407 1.383010 0.000000 30 C 2.442282 2.784353 2.377061 1.388873 0.000000 31 C 1.392641 2.374346 2.712974 2.389367 1.382356 32 H 5.620992 5.596722 6.411089 7.178606 7.200320 33 H 3.146038 3.658189 4.060399 4.057717 3.593865 34 H 3.198616 3.617879 4.999938 5.880065 5.634220 35 H 2.772425 4.052492 5.005610 5.060813 4.103343 36 H 7.321291 8.323195 9.604939 10.039523 9.232077 37 H 8.347064 9.148108 10.514314 11.165257 10.527186 38 H 10.058953 10.631904 12.014344 12.848498 12.388145 39 H 8.148953 8.179529 9.459335 10.593925 10.578061 40 H 5.905276 6.129023 7.463034 8.472956 8.318504 41 H 2.146612 1.081277 2.143060 3.399893 3.865479 42 H 3.906583 3.402112 2.144792 1.083172 2.162592 43 H 3.407934 3.867016 3.374847 2.162720 1.083252 44 H 2.744969 3.990102 4.923898 4.983027 4.052013 45 H 3.460636 4.483799 5.704044 6.129483 5.428397 46 H 3.300162 3.636586 4.701866 5.392956 5.169861 47 H 3.990604 4.719018 5.617178 5.922059 5.356404 48 H 2.647029 3.191331 3.910551 4.194642 3.787502 31 32 33 34 35 31 C 0.000000 32 H 6.470191 0.000000 33 H 3.101703 4.163127 0.000000 34 H 4.431789 5.032962 4.975248 0.000000 35 H 2.832953 7.121560 4.767969 3.477593 0.000000 36 H 7.879400 8.865191 8.634300 5.224566 5.209427 37 H 9.153473 8.485324 9.336380 5.628091 6.804115 38 H 11.044449 9.228906 10.957383 7.016611 8.929172 39 H 9.440291 7.465786 9.533330 5.024531 8.084920 40 H 7.132339 6.545325 7.622279 2.772560 5.638757 41 H 3.363537 5.257692 4.221305 3.186257 4.537430 42 H 3.383620 7.955354 4.822337 6.933221 6.067466 43 H 2.133160 7.991302 4.100278 6.551959 4.568977 44 H 2.813272 5.160966 2.685542 3.641222 2.548253 45 H 4.105300 4.602373 3.786745 2.554404 3.019429 46 H 4.201481 7.447016 6.240406 2.698156 3.059018 47 H 4.384599 8.613246 6.811596 3.909093 2.507728 48 H 3.008036 7.888285 5.700764 3.781426 2.472176 36 37 38 39 40 36 H 0.000000 37 H 2.316176 0.000000 38 H 4.706043 2.454369 0.000000 39 H 6.282368 4.953674 4.301500 0.000000 40 H 4.745559 4.294625 4.952052 2.468184 0.000000 41 H 8.221237 8.813899 10.094176 7.335443 5.443854 42 H 11.099894 12.246916 13.918552 11.566724 9.488584 43 H 9.743815 11.173440 13.138654 11.540313 9.236977 44 H 6.107368 7.143809 9.087424 8.324722 6.144180 45 H 4.926024 5.577532 7.379352 6.704439 4.649908 46 H 5.794697 6.892731 8.481810 6.423814 4.086264 47 H 5.342724 6.964149 8.877160 7.579317 5.188522 48 H 6.687583 8.114630 9.938167 8.125896 5.739785 41 42 43 44 45 41 H 0.000000 42 H 4.282599 0.000000 43 H 4.948257 2.522716 0.000000 44 H 4.479158 5.982071 4.528615 0.000000 45 H 4.564687 7.187133 6.077721 1.768413 0.000000 46 H 3.499197 6.343845 5.996782 4.766521 4.439708 47 H 4.906461 6.832424 5.923715 4.898560 4.845450 48 H 3.578727 5.089325 4.471643 4.394115 4.745835 46 47 48 46 H 0.000000 47 H 1.772966 0.000000 48 H 1.773099 1.767619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2289911 0.0721594 0.0652480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.6349743429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.036141 -0.000353 -0.002550 Rot= 0.999999 -0.000240 -0.000527 0.000970 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1295 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1153. Error on total polarization charges = 0.00928 SCF Done: E(RCAM-B3LYP) = -1794.77440409 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000385157 0.000795055 -0.000172392 2 9 -0.000450860 0.000461975 0.000447914 3 9 -0.001321800 0.000417800 0.000664322 4 8 -0.002087870 0.000393916 0.000367620 5 7 -0.000376290 -0.001427823 0.001216476 6 7 -0.000255169 -0.000863748 0.000420533 7 7 -0.001290927 -0.000309353 -0.000495864 8 7 -0.000257626 0.000761532 0.000425392 9 7 -0.000558398 0.000528820 -0.000641181 10 6 -0.001387935 0.000277172 -0.000807042 11 6 0.002065548 0.001473692 0.000252443 12 6 0.001384352 0.000042648 -0.000419861 13 6 0.000677250 -0.000229021 0.000195901 14 6 0.000504802 0.000139050 0.000245059 15 6 -0.000073584 -0.000218966 0.000205455 16 6 0.000386485 -0.000645091 -0.000438791 17 6 -0.000092623 -0.000186290 -0.000166047 18 6 0.000516802 -0.000015291 -0.000213698 19 6 0.000834607 -0.000931784 0.001131299 20 6 0.000324494 -0.000023416 0.000056274 21 6 0.000456476 -0.000278769 -0.000708656 22 6 0.000289741 -0.000007590 -0.000889980 23 6 0.000205790 0.000079383 0.000078328 24 6 -0.000956492 0.000323178 0.000583834 25 6 -0.000592688 0.000163151 0.000165179 26 6 -0.000019196 -0.000157379 -0.000559134 27 6 -0.000134018 0.000010639 0.000290167 28 6 0.001351959 -0.000307856 -0.000877452 29 6 0.000077699 -0.000095957 -0.000051413 30 6 0.000040436 -0.000076598 0.000161789 31 6 0.000448233 0.000116881 -0.000250328 32 1 -0.000165655 -0.000028668 -0.000107306 33 1 0.000176380 0.000063934 -0.000323727 34 1 0.001016205 -0.000369199 -0.000519381 35 1 -0.000156413 0.000243799 -0.000079107 36 1 0.000117802 -0.000074044 -0.000092916 37 1 -0.000154124 0.000199636 -0.000095694 38 1 0.000323804 -0.000131755 0.000068309 39 1 0.000050736 -0.000012472 0.000284031 40 1 -0.000230044 0.000237543 -0.000132064 41 1 0.000002899 0.000121961 0.000189628 42 1 0.000156975 -0.000070861 0.000067958 43 1 -0.000132978 0.000015994 0.000105067 44 1 -0.000402137 0.000260910 -0.000488544 45 1 -0.000003282 -0.000361803 0.000660489 46 1 0.000150335 0.000132852 0.000003145 47 1 -0.000119432 -0.000275576 0.000048081 48 1 0.000044888 -0.000162212 0.000195889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087870 RMS 0.000550842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223384 RMS 0.000413521 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-04 DEPred=-3.16D-04 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.5227D-01 6.6118D-01 Trust test= 5.84D-01 RLast= 2.20D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00246 0.00303 0.00461 0.00601 0.00797 Eigenvalues --- 0.01094 0.01115 0.01234 0.01500 0.01587 Eigenvalues --- 0.01654 0.01684 0.01750 0.01812 0.01847 Eigenvalues --- 0.02046 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02220 0.02225 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02381 0.02486 Eigenvalues --- 0.02533 0.02551 0.02583 0.04200 0.04478 Eigenvalues --- 0.04926 0.05362 0.05409 0.05544 0.05613 Eigenvalues --- 0.05877 0.06664 0.07312 0.09587 0.12631 Eigenvalues --- 0.15507 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16049 0.16350 0.16509 Eigenvalues --- 0.17698 0.18912 0.20428 0.21872 0.22058 Eigenvalues --- 0.22302 0.22666 0.23203 0.23519 0.23684 Eigenvalues --- 0.23735 0.24308 0.24623 0.24939 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25158 Eigenvalues --- 0.26273 0.27251 0.27911 0.28974 0.29207 Eigenvalues --- 0.30554 0.31068 0.32986 0.34353 0.34555 Eigenvalues --- 0.34658 0.34711 0.34838 0.34893 0.35247 Eigenvalues --- 0.35467 0.35524 0.35534 0.35578 0.35620 Eigenvalues --- 0.35641 0.35731 0.35861 0.35954 0.36104 Eigenvalues --- 0.36288 0.38974 0.40438 0.42185 0.42803 Eigenvalues --- 0.43300 0.43317 0.44145 0.46062 0.46685 Eigenvalues --- 0.46927 0.47089 0.47183 0.47401 0.47493 Eigenvalues --- 0.48265 0.48504 0.48645 0.50229 0.51869 Eigenvalues --- 0.52077 0.53248 0.54061 0.56101 0.60158 Eigenvalues --- 0.63476 0.64909 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.43926674D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34174 0.22829 0.42927 0.00070 Iteration 1 RMS(Cart)= 0.04367628 RMS(Int)= 0.00018966 Iteration 2 RMS(Cart)= 0.00053220 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27900 0.00003 0.00224 -0.00121 0.00102 3.28003 R2 3.24669 0.00033 0.00065 0.00030 0.00095 3.24764 R3 2.56355 0.00072 0.00112 0.00008 0.00120 2.56476 R4 2.54614 -0.00153 -0.00312 0.00026 -0.00285 2.54329 R5 2.66119 -0.00091 -0.00298 0.00048 -0.00250 2.65869 R6 1.84747 -0.00048 -0.00261 0.00094 -0.00167 1.84580 R7 2.55671 -0.00088 0.00019 -0.00106 -0.00087 2.55584 R8 2.53729 0.00129 0.00180 0.00047 0.00227 2.53955 R9 2.74140 -0.00149 -0.00315 -0.00009 -0.00324 2.73816 R10 2.48963 -0.00005 -0.00021 0.00002 -0.00018 2.48944 R11 2.56768 -0.00025 -0.00012 -0.00020 -0.00032 2.56736 R12 2.49569 -0.00222 -0.00202 -0.00101 -0.00303 2.49266 R13 2.45798 -0.00050 -0.00126 0.00035 -0.00091 2.45707 R14 2.61210 -0.00071 -0.00050 -0.00031 -0.00081 2.61129 R15 2.18764 -0.00099 -0.00040 -0.00015 -0.00055 2.18708 R16 2.04310 -0.00020 -0.00005 -0.00033 -0.00039 2.04271 R17 2.04117 0.00015 0.00029 0.00000 0.00030 2.04147 R18 2.93386 -0.00075 -0.00023 -0.00052 -0.00075 2.93311 R19 2.05816 0.00059 0.00052 0.00052 0.00104 2.05920 R20 2.05717 0.00073 0.00074 0.00017 0.00091 2.05808 R21 2.95647 -0.00090 -0.00192 0.00077 -0.00115 2.95532 R22 2.88255 -0.00005 0.00108 -0.00115 -0.00007 2.88247 R23 2.90093 0.00014 -0.00014 0.00022 0.00007 2.90100 R24 2.84984 -0.00098 -0.00159 0.00007 -0.00151 2.84832 R25 2.06235 0.00028 0.00051 0.00005 0.00056 2.06291 R26 2.06222 0.00005 -0.00013 0.00001 -0.00012 2.06209 R27 2.06287 0.00026 0.00016 0.00028 0.00044 2.06331 R28 2.06234 -0.00024 0.00002 -0.00020 -0.00017 2.06216 R29 2.57636 0.00021 0.00025 -0.00003 0.00023 2.57659 R30 2.03976 -0.00012 -0.00006 -0.00016 -0.00022 2.03954 R31 2.78505 -0.00012 -0.00024 0.00013 -0.00011 2.78494 R32 2.70893 0.00065 0.00046 0.00053 0.00099 2.70992 R33 2.64499 -0.00074 -0.00054 -0.00048 -0.00102 2.64397 R34 2.64381 -0.00101 -0.00053 -0.00073 -0.00126 2.64255 R35 2.61447 0.00023 -0.00021 0.00036 0.00014 2.61461 R36 2.04785 0.00017 0.00031 0.00006 0.00037 2.04822 R37 2.64318 -0.00075 -0.00023 -0.00069 -0.00092 2.64226 R38 2.04767 0.00002 0.00018 -0.00008 0.00010 2.04777 R39 2.64141 -0.00052 -0.00032 -0.00040 -0.00072 2.64069 R40 2.61606 0.00033 -0.00017 0.00043 0.00026 2.61632 R41 2.04801 -0.00006 0.00016 -0.00017 -0.00001 2.04800 R42 2.04606 0.00010 0.00009 0.00003 0.00012 2.04618 R43 2.63200 -0.00032 -0.00001 -0.00040 -0.00040 2.63159 R44 2.63171 -0.00001 -0.00016 0.00013 -0.00002 2.63169 R45 2.61439 0.00009 0.00054 -0.00024 0.00030 2.61469 R46 2.04332 0.00001 -0.00008 0.00014 0.00006 2.04337 R47 2.61351 -0.00012 0.00037 -0.00026 0.00011 2.61362 R48 2.62459 0.00026 -0.00013 0.00033 0.00020 2.62479 R49 2.04690 -0.00007 0.00004 -0.00011 -0.00007 2.04683 R50 2.61227 -0.00018 -0.00024 -0.00002 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-0.00002 -0.00080 -0.00000 -0.00081 3.14118 D117 0.00109 -0.00006 -0.00063 -0.00083 -0.00146 -0.00037 D118 -3.13963 -0.00010 -0.00058 -0.00153 -0.00210 3.14145 D119 3.14137 0.00002 0.00018 0.00025 0.00043 -3.14139 D120 0.00065 -0.00002 0.00023 -0.00045 -0.00021 0.00043 D121 3.14044 -0.00018 -0.00072 -0.00289 -0.00361 3.13684 D122 0.00116 -0.00004 -0.00009 -0.00074 -0.00083 0.00033 D123 -0.00200 -0.00014 -0.00077 -0.00221 -0.00298 -0.00498 D124 -3.14129 -0.00000 -0.00014 -0.00006 -0.00019 -3.14148 Item Value Threshold Converged? Maximum Force 0.002223 0.000002 NO RMS Force 0.000414 0.000001 NO Maximum Displacement 0.177749 0.000006 NO RMS Displacement 0.043761 0.000004 NO Predicted change in Energy=-1.229706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980402 7.902530 6.661096 2 9 0 -1.989462 10.834034 2.834578 3 9 0 2.343981 9.384962 -0.074260 4 8 0 1.088282 8.417696 4.452406 5 7 0 1.133124 11.187713 5.091774 6 7 0 2.139597 10.907402 5.950650 7 7 0 2.728230 12.591886 4.568295 8 7 0 -0.488176 7.382281 6.491445 9 7 0 3.768873 4.279754 12.009105 10 6 0 3.068031 11.772677 5.597466 11 6 0 1.505757 12.190283 4.278143 12 6 0 -0.097799 10.423591 5.113399 13 6 0 -0.054337 9.189553 4.172984 14 6 0 -1.348613 8.334164 4.370226 15 6 0 -1.367132 7.115078 3.437405 16 6 0 -1.473993 7.872014 5.799407 17 6 0 -2.197627 7.208793 8.024729 18 6 0 -0.874606 7.007077 7.763988 19 6 0 2.984070 4.742634 11.295454 20 6 0 0.120942 6.431525 8.685667 21 6 0 -0.121739 6.368897 10.062164 22 6 0 0.810698 5.813693 10.920442 23 6 0 2.013267 5.316046 10.409355 24 6 0 2.271158 5.380656 9.037488 25 6 0 1.329457 5.934945 8.187318 26 6 0 0.063144 9.653612 2.724706 27 6 0 1.166604 9.298463 1.953004 28 6 0 1.265960 9.744239 0.646921 29 6 0 0.303277 10.542531 0.056287 30 6 0 -0.802560 10.904595 0.814768 31 6 0 -0.899292 10.457610 2.119135 32 1 0 4.022240 11.820298 6.103121 33 1 0 0.861534 12.593862 3.510587 34 1 0 0.930722 7.981451 5.312006 35 1 0 -2.207104 8.968251 4.140836 36 1 0 -2.750561 6.975110 8.921664 37 1 0 -1.040416 6.771587 10.472836 38 1 0 0.615932 5.771089 11.985578 39 1 0 3.203941 4.994895 8.642994 40 1 0 1.523971 5.979828 7.123085 41 1 0 1.941476 8.675635 2.378306 42 1 0 0.419955 10.870213 -0.969478 43 1 0 -1.590124 11.527968 0.408898 44 1 0 -0.924128 11.079705 4.841182 45 1 0 -0.236596 10.097296 6.143148 46 1 0 -0.483968 6.496986 3.606895 47 1 0 -2.257266 6.509929 3.620732 48 1 0 -1.377682 7.427970 2.392027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921171 0.000000 3 F 8.712731 5.416629 0.000000 4 O 4.658101 4.234214 4.796154 0.000000 5 N 5.493296 3.869181 5.603926 2.843202 0.000000 6 N 5.978995 5.173434 6.217648 3.090086 1.352491 7 N 7.678434 5.324700 5.655557 4.486281 2.188628 8 N 2.551594 5.247965 7.425654 2.777586 4.366807 9 N 9.342293 12.660528 13.194741 9.022851 10.125045 10 C 7.258986 5.838906 6.196281 4.060352 2.083691 11 C 6.647474 4.017443 5.245556 3.799614 1.343874 12 C 4.130438 2.989963 5.826908 2.422254 1.448973 13 C 4.050801 2.870602 4.881516 1.406918 2.499377 14 C 2.845545 3.003041 5.873065 2.439711 3.849986 15 C 3.689839 3.818551 5.590753 2.959071 5.057131 16 C 1.735716 4.222497 7.167001 2.945749 4.276876 17 C 1.718576 6.334302 9.537062 5.002014 5.960532 18 C 2.540195 6.339369 8.800669 4.099921 5.352516 19 C 8.187622 11.551087 12.297615 7.995462 9.135136 20 C 3.985107 7.620442 9.507945 4.775052 6.046644 21 C 4.700133 8.698497 10.859260 6.093531 7.035656 22 C 6.072702 9.920984 11.661406 6.978064 7.934571 23 C 6.758408 10.190549 11.250407 6.779460 7.970433 24 C 6.291739 9.293456 9.953077 5.625459 7.112363 25 C 4.977513 7.979231 9.010303 4.491301 6.100206 26 C 5.274905 2.370371 3.620580 2.358674 3.016841 27 C 6.427474 3.618826 2.345954 2.651206 3.663640 28 C 7.589057 4.070782 1.345850 4.033981 4.675252 29 C 7.834262 3.613934 2.349784 4.945404 5.144028 30 C 6.923507 2.343789 3.605603 4.795035 4.703170 31 C 5.611494 1.357212 4.059603 3.681828 3.674282 32 H 8.043459 6.913512 6.848901 4.786508 3.125696 33 H 6.833358 3.417918 5.034463 4.287051 2.133347 34 H 4.138015 4.775181 5.742736 0.976754 3.220184 35 H 2.843495 2.287974 6.217158 3.355556 4.121580 36 H 2.454201 7.247288 10.615479 6.065644 6.891814 37 H 4.424019 8.703284 11.380910 6.594438 7.292618 38 H 6.769547 10.777861 12.707711 7.998520 8.782473 39 H 7.115361 9.736769 9.798099 5.809699 7.433064 40 H 4.919309 7.368773 8.004320 3.642190 5.603664 41 H 6.569997 4.507676 2.584616 2.257512 3.785085 42 H 8.865395 4.503047 2.590224 5.988182 6.111316 43 H 7.359800 2.554395 4.505896 5.761736 5.427815 44 H 4.199380 2.285116 6.141194 3.359647 2.075270 45 H 3.551582 3.816014 6.769266 2.726713 2.042188 46 H 4.187587 4.655424 5.467047 2.622211 5.179071 47 H 3.421415 4.403140 6.564316 3.940044 5.961574 48 H 4.584634 3.488753 4.874748 3.362395 5.265781 6 7 8 9 10 6 N 0.000000 7 N 2.257184 0.000000 8 N 4.429913 6.417457 0.000000 9 N 9.126069 11.204469 7.628415 0.000000 10 C 1.317357 1.358588 5.720260 9.886566 0.000000 11 C 2.201095 1.319057 5.656090 11.290081 2.087033 12 C 2.437418 3.603482 3.361692 10.012425 3.475173 13 C 3.305216 4.413029 2.971483 10.006391 4.295446 14 C 4.613774 5.898142 2.479113 10.048849 5.730291 15 C 5.744151 6.931546 3.189219 10.387091 6.784523 16 C 4.721704 6.438285 1.300227 8.885513 5.990487 17 C 6.065725 8.073951 2.302885 7.749429 7.378875 18 C 5.252252 7.374481 1.381837 6.857201 6.553560 19 C 8.202709 10.340739 6.488662 1.157355 9.049620 20 C 5.620387 7.854982 2.467706 5.383564 6.837413 21 C 6.528110 8.776703 3.729780 4.826175 7.701234 22 C 7.239521 9.485283 4.874788 3.505561 8.302958 23 C 7.152571 9.357724 5.086902 2.591381 8.121262 24 C 6.331730 8.496143 4.254735 3.505088 7.302513 25 C 5.512198 7.705112 2.876554 4.826641 6.618843 26 C 4.036132 4.374352 4.432969 11.349486 4.666104 27 C 4.417756 4.486096 5.196873 11.536221 4.797838 28 C 5.499612 5.062065 6.543264 12.853965 5.645344 29 C 6.184555 5.517107 7.212824 13.932071 6.313619 30 C 5.918918 5.422398 6.688064 13.787665 6.213633 31 C 4.910975 4.869542 5.361321 12.560620 5.437631 32 H 2.097849 2.150698 6.339609 9.581474 1.080958 33 H 3.229784 2.145531 6.153683 12.239356 3.146114 34 H 3.229618 5.004024 1.939936 8.161421 4.361533 35 H 5.092106 6.137668 3.315927 10.936360 6.149278 36 H 6.942873 8.973134 3.345166 7.700666 8.241538 37 H 6.904173 9.107259 4.065636 5.630153 8.103053 38 H 8.069920 10.295686 5.830994 3.487932 9.101638 39 H 6.583258 8.633872 4.894947 3.487303 7.431826 40 H 5.102409 7.190028 2.532702 5.639418 6.186172 41 H 4.216832 4.555442 4.949129 10.743158 4.606927 42 H 7.130689 6.241732 8.285876 14.936299 7.138031 43 H 6.708721 6.089391 7.443009 14.690822 6.977071 44 H 3.262977 3.962433 4.072390 10.938131 4.121832 45 H 2.517861 4.182503 2.748801 9.181341 3.745027 46 H 5.641636 6.956315 3.017349 9.674705 6.664231 47 H 6.640684 7.921063 3.483055 10.566591 7.743563 48 H 6.094383 6.946991 4.195061 11.352818 6.993974 11 12 13 14 15 11 C 0.000000 12 C 2.527893 0.000000 13 C 3.383686 1.552134 0.000000 14 C 4.798496 2.546085 1.563888 0.000000 15 C 5.892201 3.920003 2.562801 1.535145 0.000000 16 C 5.462655 2.979105 2.529147 1.507269 2.482624 17 C 7.250324 4.818718 4.832499 3.916972 4.662837 18 C 6.684525 4.393361 4.281513 3.674706 4.355866 19 C 10.339030 8.943657 8.929535 8.923565 9.290338 20 C 7.382904 5.361486 5.291668 4.939904 5.497805 21 C 8.366133 6.397765 6.530168 6.145376 6.781978 22 C 9.233858 7.469824 7.594268 7.343073 7.901417 23 C 9.225208 7.654461 7.627016 7.542039 7.954351 24 C 8.343155 6.814810 6.601442 6.603733 6.899733 25 C 7.378481 5.624409 5.349976 5.243901 5.588021 26 C 3.305903 2.514881 1.525339 2.538058 2.999630 27 C 3.726113 3.585070 2.535915 3.619276 3.659294 28 C 4.384793 4.719194 3.805783 4.763120 4.651071 29 C 4.688828 5.074386 4.348060 5.120127 5.096043 30 C 4.356178 4.382498 3.844323 4.421151 4.642996 31 C 3.667115 3.099866 2.557384 3.127032 3.623428 32 H 3.130514 4.461509 5.221564 6.633409 7.634819 33 H 1.080297 2.863461 3.587048 4.875322 5.915183 34 H 4.371934 2.657320 1.930602 2.491330 3.089476 35 H 4.917894 2.740996 2.164350 1.091647 2.152816 36 H 8.177809 5.782045 5.892652 4.952582 5.657788 37 H 8.615073 6.553566 6.819608 6.307018 7.051384 38 H 10.069875 8.329588 8.554051 8.271782 8.877506 39 H 8.585415 7.268443 6.942083 7.080466 7.244863 40 H 6.831089 5.139650 4.636431 4.623080 4.819907 41 H 4.018952 3.833370 2.732809 3.861222 3.808400 42 H 5.518974 6.121187 5.430882 6.170237 6.059318 43 H 4.999420 5.057570 4.689900 5.094196 5.356788 44 H 2.730336 1.089681 2.185337 2.817798 4.229079 45 H 3.300702 1.089090 2.176870 2.736507 4.182437 46 H 6.068213 4.223377 2.784772 2.169219 1.091212 47 H 6.845359 4.712547 3.512585 2.171456 1.091857 48 H 5.878034 4.244728 2.833059 2.176076 1.091251 16 17 18 19 20 16 C 0.000000 17 C 2.432194 0.000000 18 C 2.228668 1.363474 0.000000 19 C 7.737822 6.605269 5.699854 0.000000 20 C 3.598517 2.533130 1.473725 4.226210 0.000000 21 C 4.717950 3.027520 2.501138 3.716421 1.399129 22 C 5.973399 4.402440 3.771950 2.451805 2.419029 23 C 6.320252 5.196207 4.265836 1.434027 2.792184 24 C 5.542400 4.933337 3.763360 2.452290 2.418995 25 C 4.160972 3.753592 2.487281 3.717507 1.398375 26 C 3.871778 6.259270 5.768699 10.300837 6.776299 27 C 4.878762 7.249180 6.571493 10.551783 7.391988 28 C 6.128677 8.535630 7.920021 11.889459 8.769639 29 C 6.578280 8.992463 8.561279 12.928432 9.560325 30 C 5.873159 8.221235 7.967905 12.733936 9.100124 31 C 4.534313 6.864148 6.615978 11.486788 7.769786 32 H 6.774199 7.977800 7.064324 8.839200 7.136423 33 H 5.743626 7.663871 7.233103 11.258380 8.081109 34 H 2.456052 4.212177 3.197003 7.106886 3.799947 35 H 2.118972 4.263849 4.330010 9.797586 5.701777 36 H 3.490351 1.079276 2.204641 6.595819 2.932015 37 H 4.820775 2.742903 2.724115 4.581467 2.158326 38 H 6.859329 5.066699 4.644479 2.672465 3.401559 39 H 6.184405 5.870309 4.632069 2.673486 3.401560 40 H 3.784215 4.021643 2.686851 4.590338 2.148065 41 H 4.900527 7.153033 6.302378 9.801583 6.937807 42 H 7.641599 10.057509 9.637071 13.948135 10.630765 43 H 6.514374 8.776401 8.663012 13.619145 9.869467 44 H 3.392614 5.171144 5.013138 9.853431 6.121912 45 H 2.569278 3.966035 3.547342 8.098849 4.475501 46 H 2.770913 4.791718 4.206450 8.615044 5.115088 47 H 2.686152 4.459502 4.396076 9.460248 5.596033 48 H 3.437541 5.696287 5.411858 10.271657 6.545890 21 22 23 24 25 21 C 0.000000 22 C 1.383593 0.000000 23 C 2.405678 1.398225 0.000000 24 C 2.784339 2.421979 1.397391 0.000000 25 C 2.410256 2.784561 2.405843 1.384495 0.000000 26 C 8.041258 9.081514 9.037217 7.936290 6.728459 27 C 8.717836 9.627317 9.385433 8.170628 7.085650 28 C 10.097795 11.009164 10.745813 9.510673 8.448215 29 C 10.849767 11.859563 11.722894 10.544169 9.401944 30 C 10.322326 11.429984 11.454993 10.371827 9.143162 31 C 8.967379 10.097180 10.180689 9.148270 7.889529 32 H 7.909764 8.342654 8.055117 7.290116 6.799436 33 H 9.090665 10.043865 10.093865 9.195870 8.150579 34 H 5.125623 6.013994 5.853140 4.737101 3.551703 35 H 6.794668 8.063586 8.393120 7.543400 6.171080 36 H 2.928983 4.245771 5.259256 5.270044 4.274080 37 H 1.083871 2.131791 3.383431 3.868002 3.397037 38 H 2.145007 1.083635 2.155014 3.403446 3.868171 39 H 3.868084 3.403647 2.154269 1.083753 2.145932 40 H 3.390859 3.867335 3.388154 2.140616 1.082794 41 H 8.283693 9.079507 8.705730 7.437088 6.452175 42 H 11.926961 12.926379 12.761867 11.562939 10.441790 43 H 11.043447 12.202845 12.311846 11.276148 10.015472 44 H 7.077725 8.227873 8.535373 7.765179 6.537876 45 H 5.410438 6.501431 6.791374 6.075585 4.894519 46 H 6.466693 7.458621 7.341953 6.190982 4.958294 47 H 6.787667 7.948768 8.108527 7.150044 5.835144 48 H 7.844108 8.951467 8.957472 7.852878 6.568343 26 27 28 29 30 26 C 0.000000 27 C 1.392580 0.000000 28 C 2.402535 1.383634 0.000000 29 C 2.822818 2.427051 1.383068 0.000000 30 C 2.441776 2.784394 2.377682 1.388977 0.000000 31 C 1.392628 2.374689 2.713785 2.389293 1.382218 32 H 5.637610 5.633629 6.455789 7.213014 7.216917 33 H 3.146444 3.657702 4.060110 4.056081 3.590303 34 H 3.200458 3.615668 4.998283 5.880085 5.636860 35 H 2.762095 4.034545 4.987161 5.046178 4.096938 36 H 7.313931 8.324924 9.605826 10.032314 9.217230 37 H 8.340109 9.156614 10.521627 11.159302 10.507931 38 H 10.057003 10.648856 12.032190 12.851941 12.375460 39 H 8.160537 8.211419 9.499959 10.626460 10.595175 40 H 5.914088 6.153924 7.495203 8.499881 8.334323 41 H 2.145824 1.081306 2.143813 3.400113 3.865572 42 H 3.905692 3.401292 2.143895 1.083136 2.163159 43 H 3.407268 3.867106 3.375731 2.163420 1.083320 44 H 2.736406 3.985669 4.916481 4.968933 4.032054 45 H 3.460122 4.490480 5.708839 6.126955 5.418827 46 H 3.322932 3.648015 4.729519 5.439945 5.227284 47 H 4.008728 4.720182 5.631823 5.960161 5.413196 48 H 2.672104 3.188241 3.924200 4.240495 3.860756 31 32 33 34 35 31 C 0.000000 32 H 6.476924 0.000000 33 H 3.098423 4.160492 0.000000 34 H 4.435622 4.992003 4.952195 0.000000 35 H 2.831226 7.126672 4.791536 3.491614 0.000000 36 H 7.863168 8.791522 8.596358 5.253018 5.208097 37 H 9.131868 8.379402 9.273037 5.655380 6.802993 38 H 11.027515 9.099404 10.882832 7.037141 8.929242 39 H 9.446614 7.328485 9.464290 5.018219 8.083093 40 H 7.138785 6.433720 7.565343 2.763773 5.634306 41 H 3.363416 5.300257 4.219104 3.179640 4.516951 42 H 3.383812 7.993796 4.820470 6.932739 6.052620 43 H 2.132563 8.000516 4.094781 6.555373 4.567294 44 H 2.792340 5.158247 2.692907 3.641610 2.568025 45 H 4.094103 4.594347 3.790662 2.555431 3.027689 46 H 4.251172 7.407746 6.244322 2.666906 3.059647 47 H 4.436560 8.590370 6.837637 3.897313 2.513239 48 H 3.079293 7.888214 5.740358 3.763157 2.473609 36 37 38 39 40 36 H 0.000000 37 H 2.317791 0.000000 38 H 4.708558 2.456191 0.000000 39 H 6.281322 4.951719 4.298039 0.000000 40 H 4.743110 4.292295 4.950954 2.470327 0.000000 41 H 8.229369 8.833939 10.123889 7.374820 5.473080 42 H 11.093182 12.241649 13.923826 11.604721 9.519679 43 H 9.723287 11.144873 13.115939 11.552681 9.249851 44 H 6.069093 7.091469 9.033027 8.277659 6.099919 45 H 4.877316 5.518393 7.319621 6.642365 4.584039 46 H 5.797656 6.893924 8.481689 6.420221 4.082017 47 H 5.344120 6.964232 8.875348 7.572531 5.181239 48 H 6.687753 8.114436 9.937604 8.123159 5.735819 41 42 43 44 45 41 H 0.000000 42 H 4.282389 0.000000 43 H 4.948391 2.524476 0.000000 44 H 4.478503 5.967765 4.504402 0.000000 45 H 4.575931 7.184560 6.063042 1.770012 0.000000 46 H 3.484066 6.394168 6.063130 4.766395 4.410896 47 H 4.885011 6.873835 5.995136 4.914225 4.828549 48 H 3.545936 5.136171 4.559377 4.420322 4.743236 46 47 48 46 H 0.000000 47 H 1.773399 0.000000 48 H 1.772388 1.768101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304499 0.0724345 0.0653574 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9369310610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.009837 0.001082 0.002765 Rot= 1.000000 0.000123 -0.000204 0.000068 Ang= 0.03 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2803 2684. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77452323 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029953 0.000041380 -0.000094081 2 9 -0.000300974 -0.000144396 0.000068489 3 9 -0.000339494 0.000119315 0.000176458 4 8 -0.000625547 -0.000130136 0.000485202 5 7 -0.000336451 -0.000660276 0.000130811 6 7 -0.000026560 0.000080542 -0.000173148 7 7 -0.000327453 -0.000279440 0.000083307 8 7 0.000091378 0.000057993 -0.000247004 9 7 -0.000289646 0.000100685 -0.000127071 10 6 0.000162448 0.000162196 -0.000033473 11 6 0.000217735 0.000357499 0.000130583 12 6 0.000306186 0.000126295 0.000060888 13 6 0.000104582 0.000032219 0.000154621 14 6 0.000384460 0.000116323 0.000053947 15 6 -0.000005150 -0.000000845 0.000053765 16 6 -0.000042934 -0.000080529 0.000053705 17 6 -0.000026050 0.000095791 0.000068252 18 6 0.000151024 -0.000077324 -0.000166696 19 6 0.000484423 -0.000166795 0.000176649 20 6 0.000091672 -0.000018897 0.000006974 21 6 0.000128217 -0.000077554 -0.000180800 22 6 0.000048961 0.000007789 -0.000293569 23 6 -0.000057152 -0.000019531 0.000111980 24 6 -0.000269922 0.000086067 0.000147666 25 6 -0.000156856 0.000050950 0.000066177 26 6 0.000022258 -0.000060944 -0.000151730 27 6 -0.000054480 -0.000115960 -0.000017459 28 6 0.000297979 -0.000077775 -0.000249140 29 6 0.000068777 -0.000023435 -0.000031634 30 6 0.000007612 -0.000042397 0.000064902 31 6 0.000143087 0.000080059 -0.000100732 32 1 0.000005198 0.000003396 -0.000003645 33 1 0.000040883 -0.000008301 -0.000120524 34 1 0.000116859 0.000150272 -0.000164839 35 1 -0.000100754 0.000269621 -0.000153388 36 1 0.000019339 0.000003401 -0.000014955 37 1 -0.000049087 0.000060055 -0.000021699 38 1 0.000083996 -0.000038156 0.000026730 39 1 0.000020875 -0.000008469 0.000073586 40 1 -0.000047895 0.000053900 -0.000028296 41 1 -0.000012348 0.000078168 0.000049031 42 1 0.000034121 -0.000021437 0.000021055 43 1 -0.000040990 0.000005240 0.000028402 44 1 0.000034900 0.000010955 -0.000092835 45 1 0.000022740 -0.000067122 0.000146651 46 1 0.000023359 0.000036794 -0.000006512 47 1 -0.000026867 -0.000063745 0.000018273 48 1 0.000053490 -0.000003439 0.000015125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660276 RMS 0.000159773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697092 RMS 0.000131867 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-04 DEPred=-1.23D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.2426D-01 3.5523D-01 Trust test= 9.69D-01 RLast= 1.18D-01 DXMaxT set to 3.55D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00303 0.00628 0.00771 0.00862 Eigenvalues --- 0.01088 0.01115 0.01271 0.01509 0.01620 Eigenvalues --- 0.01657 0.01690 0.01808 0.01811 0.01988 Eigenvalues --- 0.02102 0.02126 0.02147 0.02177 0.02183 Eigenvalues --- 0.02211 0.02213 0.02220 0.02227 0.02238 Eigenvalues --- 0.02243 0.02245 0.02261 0.02264 0.02274 Eigenvalues --- 0.02282 0.02297 0.02301 0.02386 0.02484 Eigenvalues --- 0.02539 0.02574 0.02944 0.04180 0.04486 Eigenvalues --- 0.04991 0.05363 0.05385 0.05549 0.05609 Eigenvalues --- 0.05870 0.06710 0.07444 0.09587 0.12710 Eigenvalues --- 0.15674 0.15803 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16115 0.16688 Eigenvalues --- 0.17433 0.18898 0.20898 0.21971 0.22030 Eigenvalues --- 0.22365 0.22847 0.23164 0.23512 0.23684 Eigenvalues --- 0.23788 0.23978 0.24583 0.24781 0.24980 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25174 Eigenvalues --- 0.26120 0.26536 0.27606 0.28978 0.29523 Eigenvalues --- 0.30717 0.31124 0.32835 0.34478 0.34570 Eigenvalues --- 0.34665 0.34712 0.34878 0.34999 0.35259 Eigenvalues --- 0.35467 0.35522 0.35533 0.35577 0.35616 Eigenvalues --- 0.35649 0.35762 0.35871 0.35914 0.36100 Eigenvalues --- 0.37567 0.38285 0.40284 0.42161 0.42794 Eigenvalues --- 0.43335 0.43479 0.44324 0.46027 0.46066 Eigenvalues --- 0.46924 0.47082 0.47191 0.47223 0.47428 Eigenvalues --- 0.48226 0.48396 0.48583 0.50117 0.51837 Eigenvalues --- 0.52272 0.53196 0.54078 0.56038 0.59795 Eigenvalues --- 0.63168 0.65033 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.34672626D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59389 0.29388 0.02428 -0.14455 0.23250 Iteration 1 RMS(Cart)= 0.01654023 RMS(Int)= 0.00004974 Iteration 2 RMS(Cart)= 0.00009049 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28003 -0.00009 0.00033 -0.00076 -0.00042 3.27960 R2 3.24764 0.00009 0.00020 0.00020 0.00040 3.24804 R3 2.56476 0.00024 0.00025 0.00022 0.00047 2.56522 R4 2.54329 -0.00040 -0.00065 -0.00009 -0.00074 2.54255 R5 2.65869 -0.00036 -0.00064 -0.00003 -0.00068 2.65801 R6 1.84580 -0.00023 -0.00033 0.00008 -0.00025 1.84555 R7 2.55584 -0.00003 -0.00018 -0.00024 -0.00041 2.55543 R8 2.53955 0.00018 0.00054 0.00008 0.00061 2.54017 R9 2.73816 -0.00041 -0.00055 -0.00060 -0.00115 2.73701 R10 2.48944 0.00005 -0.00007 0.00012 0.00005 2.48949 R11 2.56736 -0.00016 -0.00002 -0.00030 -0.00032 2.56704 R12 2.49266 -0.00028 -0.00066 -0.00029 -0.00095 2.49171 R13 2.45707 -0.00020 -0.00011 -0.00014 -0.00025 2.45682 R14 2.61129 -0.00020 -0.00000 -0.00051 -0.00051 2.61078 R15 2.18708 -0.00031 -0.00008 -0.00019 -0.00027 2.18681 R16 2.04271 0.00000 -0.00009 -0.00004 -0.00013 2.04258 R17 2.04147 0.00006 0.00002 0.00013 0.00016 2.04162 R18 2.93311 -0.00015 0.00036 -0.00109 -0.00073 2.93238 R19 2.05920 0.00000 0.00005 0.00028 0.00033 2.05953 R20 2.05808 0.00016 -0.00005 0.00058 0.00053 2.05861 R21 2.95532 -0.00069 0.00073 -0.00264 -0.00190 2.95342 R22 2.88247 0.00006 -0.00023 0.00011 -0.00012 2.88235 R23 2.90100 -0.00002 -0.00006 0.00010 0.00004 2.90104 R24 2.84832 -0.00045 0.00043 -0.00173 -0.00130 2.84702 R25 2.06291 0.00027 0.00017 0.00040 0.00057 2.06348 R26 2.06209 -0.00000 -0.00009 0.00009 0.00000 2.06209 R27 2.06331 0.00006 0.00006 0.00019 0.00025 2.06356 R28 2.06216 -0.00002 0.00005 -0.00018 -0.00013 2.06203 R29 2.57659 0.00013 -0.00009 0.00033 0.00024 2.57683 R30 2.03954 -0.00002 -0.00004 -0.00007 -0.00011 2.03942 R31 2.78494 -0.00005 0.00005 -0.00014 -0.00009 2.78485 R32 2.70992 0.00019 0.00011 0.00048 0.00060 2.71051 R33 2.64397 -0.00021 -0.00013 -0.00044 -0.00057 2.64340 R34 2.64255 -0.00027 -0.00011 -0.00067 -0.00078 2.64176 R35 2.61461 0.00004 -0.00002 0.00019 0.00018 2.61479 R36 2.04822 0.00006 0.00006 0.00011 0.00017 2.04839 R37 2.64226 -0.00019 -0.00009 -0.00050 -0.00059 2.64167 R38 2.04777 0.00001 0.00003 -0.00001 0.00001 2.04779 R39 2.64069 -0.00015 -0.00011 -0.00032 -0.00042 2.64026 R40 2.61632 0.00006 -0.00001 0.00026 0.00025 2.61657 R41 2.04800 -0.00001 0.00002 -0.00008 -0.00006 2.04793 R42 2.04618 0.00002 -0.00000 0.00008 0.00007 2.04626 R43 2.63159 -0.00004 -0.00009 -0.00013 -0.00022 2.63138 R44 2.63169 0.00001 -0.00004 0.00009 0.00005 2.63173 R45 2.61469 0.00005 0.00007 -0.00004 0.00003 2.61472 R46 2.04337 -0.00003 0.00004 -0.00007 -0.00003 2.04335 R47 2.61362 -0.00005 0.00010 -0.00025 -0.00015 2.61347 R48 2.62479 0.00008 -0.00000 0.00024 0.00023 2.62502 R49 2.04683 -0.00002 0.00000 -0.00009 -0.00008 2.04675 R50 2.61201 -0.00007 -0.00003 -0.00010 -0.00013 2.61188 R51 2.04718 0.00002 0.00002 0.00005 0.00007 2.04724 A1 1.56231 -0.00020 0.00010 -0.00087 -0.00077 1.56154 A2 1.86377 0.00009 0.00027 0.00182 0.00210 1.86587 A3 1.91001 -0.00013 0.00005 0.00028 0.00033 1.91035 A4 2.10994 0.00016 -0.00082 0.00088 0.00006 2.11000 A5 2.26271 -0.00003 0.00074 -0.00108 -0.00033 2.26238 A6 1.79064 0.00008 -0.00044 -0.00057 -0.00100 1.78964 A7 1.78733 0.00017 -0.00027 -0.00027 -0.00054 1.78679 A8 1.96102 -0.00009 0.00044 -0.00064 -0.00021 1.96081 A9 2.00742 -0.00011 0.00054 0.00055 0.00109 2.00850 A10 2.12428 0.00006 -0.00024 -0.00030 -0.00054 2.12374 A11 2.15146 0.00005 -0.00030 -0.00023 -0.00054 2.15093 A12 1.92937 -0.00001 0.00012 0.00001 0.00012 1.92950 A13 2.14541 0.00006 0.00002 0.00059 0.00061 2.14602 A14 2.20834 -0.00005 -0.00014 -0.00057 -0.00071 2.20762 A15 1.96757 -0.00001 0.00012 0.00048 0.00059 1.96817 A16 1.89964 0.00000 0.00060 -0.00069 -0.00009 1.89955 A17 1.85498 -0.00001 -0.00077 0.00013 -0.00065 1.85433 A18 1.92687 -0.00001 -0.00009 -0.00012 -0.00021 1.92666 A19 1.91584 -0.00002 -0.00004 -0.00051 -0.00054 1.91530 A20 1.89648 0.00004 0.00017 0.00074 0.00091 1.89739 A21 1.91621 -0.00020 0.00039 -0.00117 -0.00078 1.91543 A22 1.92518 -0.00005 0.00128 -0.00214 -0.00085 1.92432 A23 1.86808 0.00021 -0.00107 0.00212 0.00105 1.86913 A24 1.91270 0.00007 0.00087 -0.00151 -0.00063 1.91206 A25 1.91298 0.00025 -0.00006 0.00178 0.00172 1.91471 A26 1.92826 -0.00028 -0.00146 0.00100 -0.00045 1.92780 A27 1.94733 0.00021 -0.00041 0.00069 0.00027 1.94760 A28 1.93493 -0.00040 0.00228 -0.00528 -0.00300 1.93193 A29 1.88245 -0.00001 -0.00094 0.00118 0.00025 1.88270 A30 1.90887 -0.00000 0.00011 -0.00122 -0.00112 1.90775 A31 1.90085 -0.00004 -0.00056 0.00215 0.00159 1.90244 A32 1.88802 0.00025 -0.00055 0.00273 0.00218 1.89020 A33 1.92374 -0.00006 -0.00034 -0.00020 -0.00054 1.92321 A34 1.92617 0.00005 0.00036 0.00024 0.00060 1.92676 A35 1.93320 -0.00000 -0.00020 0.00024 0.00005 1.93325 A36 1.89631 0.00000 0.00023 -0.00025 -0.00002 1.89630 A37 1.89550 -0.00001 -0.00017 -0.00030 -0.00046 1.89504 A38 1.88797 0.00001 0.00013 0.00025 0.00038 1.88834 A39 1.98277 0.00027 -0.00039 0.00125 0.00086 1.98363 A40 2.13830 0.00043 -0.00080 0.00210 0.00130 2.13960 A41 2.16167 -0.00070 0.00109 -0.00314 -0.00206 2.15961 A42 1.92831 0.00003 -0.00002 0.00048 0.00046 1.92878 A43 2.11001 -0.00001 0.00028 -0.00044 -0.00016 2.10985 A44 2.24466 -0.00003 -0.00029 -0.00001 -0.00030 2.24436 A45 1.99028 -0.00002 -0.00013 -0.00021 -0.00034 1.98994 A46 2.08641 -0.00003 0.00010 -0.00014 -0.00004 2.08638 A47 2.20641 0.00005 0.00003 0.00036 0.00038 2.20679 A48 2.11250 0.00005 0.00010 0.00022 0.00033 2.11283 A49 2.09396 0.00002 0.00005 0.00007 0.00012 2.09407 A50 2.07672 -0.00007 -0.00015 -0.00029 -0.00044 2.07628 A51 2.10756 0.00004 0.00007 0.00020 0.00027 2.10784 A52 2.09804 -0.00007 -0.00016 -0.00038 -0.00055 2.09749 A53 2.07746 0.00003 0.00008 0.00018 0.00026 2.07772 A54 2.08943 0.00010 0.00017 0.00035 0.00052 2.08995 A55 2.09947 0.00005 0.00019 0.00031 0.00050 2.09996 A56 2.09425 -0.00015 -0.00036 -0.00066 -0.00102 2.09323 A57 2.09290 0.00013 0.00014 0.00039 0.00053 2.09342 A58 2.09460 0.00009 0.00021 0.00039 0.00060 2.09520 A59 2.09569 -0.00022 -0.00034 -0.00078 -0.00113 2.09456 A60 2.08959 0.00015 0.00026 0.00058 0.00084 2.09043 A61 2.09410 -0.00015 -0.00035 -0.00068 -0.00102 2.09308 A62 2.09949 0.00000 0.00009 0.00010 0.00019 2.09968 A63 2.10733 -0.00001 -0.00002 -0.00005 -0.00007 2.10726 A64 2.08380 -0.00007 -0.00019 -0.00034 -0.00054 2.08327 A65 2.09203 0.00008 0.00021 0.00040 0.00061 2.09263 A66 2.10551 0.00009 -0.00023 -0.00000 -0.00023 2.10528 A67 2.13564 -0.00015 0.00005 -0.00017 -0.00012 2.13553 A68 2.04191 0.00005 0.00019 0.00016 0.00036 2.04227 A69 2.09189 -0.00002 0.00001 -0.00016 -0.00014 2.09175 A70 2.09066 -0.00003 -0.00026 0.00001 -0.00025 2.09042 A71 2.10063 0.00006 0.00025 0.00014 0.00039 2.10102 A72 2.06841 0.00006 0.00026 -0.00003 0.00023 2.06864 A73 2.07462 -0.00005 -0.00001 -0.00020 -0.00021 2.07441 A74 2.14015 -0.00001 -0.00025 0.00023 -0.00002 2.14013 A75 2.06170 0.00001 0.00022 -0.00018 0.00004 2.06174 A76 2.09909 -0.00004 -0.00039 0.00009 -0.00029 2.09880 A77 2.12240 0.00004 0.00017 0.00009 0.00025 2.12265 A78 2.07915 0.00001 -0.00006 0.00011 0.00006 2.07920 A79 2.12258 0.00004 0.00021 0.00008 0.00028 2.12286 A80 2.08146 -0.00005 -0.00015 -0.00019 -0.00034 2.08112 A81 2.07832 -0.00001 0.00013 0.00004 0.00017 2.07848 A82 2.05327 0.00005 -0.00001 0.00014 0.00014 2.05341 A83 2.15158 -0.00003 -0.00012 -0.00018 -0.00029 2.15129 A84 3.14329 -0.00021 -0.00245 -0.00342 -0.00587 3.13742 A85 3.14128 0.00008 0.00289 -0.00203 0.00087 3.14215 D1 -0.00019 0.00003 0.00232 -0.00419 -0.00187 -0.00206 D2 3.11041 0.00004 -0.00115 0.00297 0.00183 3.11224 D3 0.00768 -0.00004 -0.00186 0.00290 0.00104 0.00872 D4 -3.11434 -0.00001 -0.00049 0.00136 0.00087 -3.11347 D5 1.25425 -0.00018 -0.00802 0.00522 -0.00280 1.25144 D6 -0.85531 -0.00010 -0.01018 0.00921 -0.00097 -0.85628 D7 -2.95382 0.00013 -0.00850 0.00793 -0.00057 -2.95438 D8 0.00205 0.00000 -0.00022 0.00050 0.00028 0.00233 D9 3.11219 0.00003 -0.00076 0.00301 0.00224 3.11443 D10 -0.00314 0.00001 -0.00019 0.00030 0.00012 -0.00302 D11 -3.13338 -0.00005 -0.00026 -0.00136 -0.00161 -3.13499 D12 -3.10968 -0.00003 0.00047 -0.00254 -0.00208 -3.11176 D13 0.04327 -0.00008 0.00040 -0.00420 -0.00381 0.03946 D14 -1.57173 0.00002 -0.00138 0.00294 0.00157 -1.57016 D15 2.56745 0.00003 -0.00178 0.00327 0.00150 2.56895 D16 0.52780 -0.00002 -0.00186 0.00268 0.00082 0.52862 D17 1.53135 0.00005 -0.00207 0.00606 0.00398 1.53533 D18 -0.61266 0.00006 -0.00247 0.00638 0.00392 -0.60874 D19 -2.65231 0.00002 -0.00255 0.00579 0.00324 -2.64907 D20 -0.00037 -0.00001 0.00056 -0.00116 -0.00061 -0.00097 D21 3.13397 0.00000 -0.00006 0.00032 0.00027 3.13423 D22 -0.00144 0.00002 -0.00067 0.00134 0.00068 -0.00076 D23 -3.13564 0.00000 -0.00004 -0.00017 -0.00021 -3.13585 D24 0.00269 -0.00001 0.00049 -0.00094 -0.00045 0.00224 D25 3.13242 0.00004 0.00056 0.00081 0.00137 3.13378 D26 -0.00735 -0.00001 -0.00211 0.00427 0.00216 -0.00519 D27 -3.11747 -0.00005 0.00145 -0.00311 -0.00166 -3.11913 D28 0.01363 -0.00003 0.00063 -0.00199 -0.00135 0.01228 D29 -3.14097 -0.00001 0.00053 -0.00155 -0.00102 3.14119 D30 0.91602 0.00012 -0.00677 -0.00092 -0.00769 0.90833 D31 3.03309 -0.00002 -0.00437 -0.00527 -0.00964 3.02345 D32 -1.13126 -0.00016 -0.00566 -0.00385 -0.00952 -1.14077 D33 3.04473 0.00012 -0.00598 -0.00156 -0.00754 3.03719 D34 -1.12138 -0.00003 -0.00358 -0.00592 -0.00950 -1.13088 D35 0.99746 -0.00017 -0.00487 -0.00450 -0.00937 0.98809 D36 -1.14818 0.00015 -0.00585 -0.00104 -0.00689 -1.15507 D37 0.96889 0.00001 -0.00345 -0.00539 -0.00885 0.96005 D38 3.08773 -0.00013 -0.00474 -0.00398 -0.00872 3.07901 D39 -1.05156 -0.00009 -0.00354 -0.00006 -0.00360 -1.05515 D40 1.08065 -0.00022 -0.00208 -0.00488 -0.00695 1.07369 D41 -3.13849 -0.00016 -0.00201 -0.00386 -0.00587 3.13882 D42 3.11996 0.00015 -0.00540 0.00373 -0.00167 3.11829 D43 -1.03101 0.00001 -0.00394 -0.00109 -0.00503 -1.03604 D44 1.03303 0.00008 -0.00387 -0.00007 -0.00395 1.02908 D45 1.01035 -0.00003 -0.00496 0.00185 -0.00311 1.00724 D46 -3.14063 -0.00016 -0.00350 -0.00297 -0.00647 3.13609 D47 -1.07658 -0.00010 -0.00344 -0.00195 -0.00539 -1.08197 D48 -0.00484 -0.00015 -0.00934 -0.00308 -0.01242 -0.01726 D49 -3.12925 -0.00022 -0.01071 -0.00219 -0.01290 3.14103 D50 2.07237 -0.00013 -0.00953 -0.00228 -0.01180 2.06057 D51 -1.05204 -0.00020 -0.01090 -0.00139 -0.01229 -1.06433 D52 -2.10137 -0.00006 -0.00941 -0.00235 -0.01177 -2.11314 D53 1.05740 -0.00013 -0.01078 -0.00147 -0.01225 1.04515 D54 1.00540 -0.00017 0.00115 -0.00562 -0.00447 1.00093 D55 3.10006 -0.00017 0.00144 -0.00589 -0.00446 3.09561 D56 -1.09278 -0.00012 0.00170 -0.00527 -0.00357 -1.09635 D57 -1.14174 0.00019 -0.00155 0.00148 -0.00007 -1.14180 D58 0.95293 0.00019 -0.00126 0.00121 -0.00005 0.95288 D59 3.04327 0.00024 -0.00099 0.00183 0.00084 3.04411 D60 3.08142 -0.00008 -0.00062 -0.00235 -0.00298 3.07844 D61 -1.10710 -0.00008 -0.00033 -0.00263 -0.00296 -1.11007 D62 0.98324 -0.00003 -0.00007 -0.00201 -0.00208 0.98116 D63 2.39774 -0.00008 -0.00323 -0.00137 -0.00461 2.39313 D64 -0.77805 -0.00004 -0.00709 0.00662 -0.00047 -0.77852 D65 -1.73096 -0.00008 -0.00214 -0.00490 -0.00704 -1.73800 D66 1.37643 -0.00005 -0.00600 0.00309 -0.00290 1.37353 D67 0.33708 0.00001 -0.00307 -0.00143 -0.00450 0.33258 D68 -2.83871 0.00005 -0.00693 0.00656 -0.00036 -2.83907 D69 -0.01349 0.00004 0.00113 -0.00121 -0.00008 -0.01357 D70 -3.14102 0.00002 0.00123 -0.00167 -0.00044 -3.14145 D71 3.10661 0.00001 -0.00037 0.00048 0.00011 3.10672 D72 -0.02092 -0.00001 -0.00026 0.00001 -0.00025 -0.02117 D73 2.84298 -0.00000 -0.00036 0.00088 0.00052 2.84350 D74 -0.30075 -0.00000 -0.00060 0.00109 0.00049 -0.30025 D75 -0.31337 0.00002 -0.00048 0.00137 0.00089 -0.31248 D76 2.82608 0.00002 -0.00071 0.00158 0.00086 2.82695 D77 3.12887 -0.00000 -0.00031 0.00010 -0.00021 3.12866 D78 -0.03027 -0.00002 -0.00057 -0.00028 -0.00085 -0.03112 D79 -0.01061 -0.00001 -0.00008 -0.00010 -0.00018 -0.01079 D80 3.11344 -0.00002 -0.00033 -0.00048 -0.00082 3.11262 D81 -3.13206 0.00001 0.00033 -0.00005 0.00029 -3.13178 D82 0.00176 0.00002 0.00037 0.00043 0.00080 0.00256 D83 0.00744 0.00001 0.00010 0.00016 0.00026 0.00770 D84 3.14126 0.00002 0.00014 0.00063 0.00078 -3.14115 D85 0.00659 0.00000 -0.00001 -0.00006 -0.00007 0.00652 D86 3.13916 -0.00000 -0.00010 -0.00017 -0.00027 3.13889 D87 -3.11766 0.00001 0.00024 0.00032 0.00057 -3.11709 D88 0.01491 0.00001 0.00016 0.00021 0.00037 0.01528 D89 3.13897 0.00000 0.00010 0.00004 0.00013 3.13911 D90 0.00070 0.00000 0.00008 0.00017 0.00025 0.00096 D91 0.00637 0.00000 0.00018 0.00015 0.00033 0.00670 D92 -3.13190 0.00001 0.00016 0.00028 0.00044 -3.13145 D93 3.14109 0.00000 -0.00008 0.00002 -0.00006 3.14103 D94 0.00284 -0.00001 -0.00019 -0.00028 -0.00047 0.00237 D95 -0.00383 -0.00000 -0.00006 -0.00012 -0.00018 -0.00400 D96 3.14111 -0.00001 -0.00017 -0.00042 -0.00059 3.14052 D97 -0.00031 -0.00000 -0.00003 -0.00005 -0.00008 -0.00039 D98 -3.13409 -0.00001 -0.00007 -0.00052 -0.00059 -3.13469 D99 3.13793 0.00001 0.00008 0.00025 0.00033 3.13826 D100 0.00415 -0.00000 0.00004 -0.00022 -0.00018 0.00396 D101 -3.12546 -0.00001 -0.00025 0.00014 -0.00011 -3.12557 D102 0.01592 -0.00007 -0.00123 -0.00037 -0.00161 0.01431 D103 -0.00016 0.00005 0.00105 -0.00071 0.00035 0.00019 D104 3.14123 -0.00000 0.00007 -0.00122 -0.00115 3.14008 D105 -0.01150 -0.00012 -0.00103 -0.00103 -0.00205 -0.01355 D106 3.12494 0.00003 0.00028 0.00027 0.00056 3.12550 D107 -3.13650 -0.00018 -0.00235 -0.00017 -0.00252 -3.13901 D108 -0.00006 -0.00003 -0.00104 0.00113 0.00009 0.00003 D109 3.14137 -0.00002 -0.00027 0.00021 -0.00006 3.14130 D110 0.00011 -0.00003 -0.00036 -0.00007 -0.00043 -0.00032 D111 -0.00002 0.00003 0.00072 0.00073 0.00144 0.00143 D112 -3.14127 0.00003 0.00064 0.00045 0.00108 -3.14019 D113 -3.14110 -0.00002 -0.00051 0.00019 -0.00032 -3.14141 D114 -0.00007 0.00001 -0.00004 -0.00007 -0.00011 -0.00018 D115 0.00016 -0.00002 -0.00043 0.00047 0.00005 0.00021 D116 3.14118 0.00001 0.00005 0.00021 0.00026 3.14144 D117 -0.00037 0.00003 0.00046 -0.00008 0.00039 0.00002 D118 3.14145 0.00006 0.00085 -0.00004 0.00082 -3.14092 D119 -3.14139 0.00000 -0.00001 0.00019 0.00017 -3.14121 D120 0.00043 0.00003 0.00038 0.00023 0.00061 0.00104 D121 3.13684 0.00014 0.00157 0.00054 0.00211 3.13894 D122 0.00033 -0.00001 0.00028 -0.00074 -0.00047 -0.00014 D123 -0.00498 0.00011 0.00119 0.00050 0.00169 -0.00329 D124 -3.14148 -0.00003 -0.00010 -0.00078 -0.00089 3.14081 Item Value Threshold Converged? Maximum Force 0.000697 0.000002 NO RMS Force 0.000132 0.000001 NO Maximum Displacement 0.077464 0.000006 NO RMS Displacement 0.016549 0.000004 NO Predicted change in Energy=-2.106796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982087 7.917892 6.667648 2 9 0 -2.005699 10.808238 2.812736 3 9 0 2.364237 9.389911 -0.056457 4 8 0 1.077614 8.420317 4.462233 5 7 0 1.128238 11.185180 5.101944 6 7 0 2.123579 10.899243 5.971529 7 7 0 2.735496 12.581771 4.595841 8 7 0 -0.492193 7.388427 6.486695 9 7 0 3.777865 4.276094 11.991188 10 6 0 3.059390 11.760640 5.628385 11 6 0 1.514668 12.186483 4.292665 12 6 0 -0.107237 10.429356 5.111100 13 6 0 -0.061857 9.193074 4.174369 14 6 0 -1.357197 8.340768 4.369984 15 6 0 -1.376138 7.120117 3.439187 16 6 0 -1.480160 7.879486 5.798929 17 6 0 -2.194706 7.222238 8.027918 18 6 0 -0.873517 7.015565 7.761171 19 6 0 2.995629 4.740573 11.275995 20 6 0 0.124703 6.437657 8.678402 21 6 0 -0.111217 6.376164 10.055819 22 6 0 0.823681 5.818461 10.909938 23 6 0 2.022203 5.316828 10.394119 24 6 0 2.273056 5.380663 9.021138 25 6 0 1.329133 5.937522 8.174905 26 6 0 0.061287 9.650611 2.724554 27 6 0 1.173704 9.302279 1.962875 28 6 0 1.277949 9.741964 0.655090 29 6 0 0.311411 10.526927 0.053175 30 6 0 -0.803700 10.881678 0.801691 31 6 0 -0.905141 10.441311 2.107875 32 1 0 4.008348 11.803324 6.144113 33 1 0 0.881721 12.593054 3.517230 34 1 0 0.917588 7.988152 5.323286 35 1 0 -2.214598 8.976617 4.139963 36 1 0 -2.743976 6.991230 8.927721 37 1 0 -1.026605 6.782435 10.470525 38 1 0 0.634449 5.776864 11.976119 39 1 0 3.203092 4.992263 8.622859 40 1 0 1.518672 5.982222 7.109729 41 1 0 1.952122 8.690693 2.397869 42 1 0 0.432301 10.849869 -0.973559 43 1 0 -1.595226 11.493993 0.386703 44 1 0 -0.926220 11.090359 4.828038 45 1 0 -0.258956 10.105831 6.140196 46 1 0 -0.492039 6.503389 3.608777 47 1 0 -2.265435 6.514072 3.624401 48 1 0 -1.387594 7.431203 2.393353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916073 0.000000 3 F 8.715711 5.416666 0.000000 4 O 4.647307 4.234363 4.797299 0.000000 5 N 5.479176 3.899246 5.599981 2.838355 0.000000 6 N 5.953222 5.199730 6.218731 3.084978 1.352273 7 N 7.663870 5.366919 5.654174 4.481531 2.188581 8 N 2.551989 5.242498 7.414714 2.761800 4.354155 9 N 9.343432 12.663432 13.164165 9.008391 10.110276 10 C 7.235069 5.872825 6.198469 4.055256 2.082701 11 C 6.639444 4.059893 5.239985 3.795231 1.344199 12 C 4.122505 3.005027 5.821708 2.420979 1.448362 13 C 4.046019 2.870771 4.881042 1.406561 2.499041 14 C 2.845760 2.988977 5.877343 2.437857 3.847574 15 C 3.693030 3.793550 5.600170 2.959399 5.055827 16 C 1.735492 4.215581 7.165635 2.936233 4.268154 17 C 1.718790 6.331922 9.530996 4.985738 5.942069 18 C 2.540877 6.336657 8.788395 4.082063 5.335185 19 C 8.189341 11.552342 12.265377 7.977885 9.118060 20 C 3.985771 7.618834 9.488366 4.755530 6.028027 21 C 4.700906 8.700264 10.838297 6.072898 7.014539 22 C 6.073591 9.923102 11.635738 6.957517 7.913736 23 C 6.759810 10.191022 11.221476 6.761003 7.952599 24 C 6.292295 9.290348 9.923967 5.608226 7.096697 25 C 4.977982 7.974826 8.985865 4.473418 6.084518 26 C 5.273749 2.370719 3.620161 2.359253 3.024115 27 C 6.428220 3.619224 2.345795 2.652146 3.660756 28 C 7.591179 4.071207 1.345460 4.035000 4.677585 29 C 7.836163 3.614321 2.349238 4.946177 5.156605 30 C 6.923788 2.344034 3.605221 4.795540 4.724052 31 C 5.610069 1.357458 4.059386 3.682219 3.694918 32 H 8.014790 6.946729 6.853812 4.781491 3.124621 33 H 6.834565 3.466854 5.022869 4.282889 2.134057 34 H 4.125494 4.775076 5.744507 0.976620 3.211596 35 H 2.845896 2.271565 6.224668 3.354399 4.120401 36 H 2.454247 7.246215 10.609570 6.048754 6.871668 37 H 4.424369 8.706747 11.362838 6.573429 7.269743 38 H 6.770761 10.782054 12.681844 7.977639 8.760593 39 H 7.116080 9.732143 9.765937 5.794827 7.419844 40 H 4.919256 7.360419 7.980072 3.626027 5.590564 41 H 6.570742 4.507822 2.585046 2.258200 3.770049 42 H 8.868064 4.503510 2.589388 5.988905 6.124418 43 H 7.359493 2.554287 4.505652 5.762074 5.454000 44 H 4.204200 2.303543 6.130003 3.358317 2.074804 45 H 3.532807 3.823150 6.766994 2.728175 2.041389 46 H 4.190208 4.632124 5.470308 2.620460 5.174360 47 H 3.427193 4.377913 6.576704 3.938492 5.959815 48 H 4.587904 3.458656 4.890230 3.366877 5.268606 6 7 8 9 10 6 N 0.000000 7 N 2.257844 0.000000 8 N 4.408343 6.400322 0.000000 9 N 9.101596 11.169689 7.630167 0.000000 10 C 1.317382 1.358421 5.697955 9.849869 0.000000 11 C 2.201442 1.318556 5.644697 11.267812 2.086062 12 C 2.436734 3.602710 3.359717 10.014602 3.473821 13 C 3.304077 4.414305 2.964590 10.001141 4.295200 14 C 4.607227 5.898072 2.477025 10.048542 5.725848 15 C 5.739561 6.933473 3.184440 10.382145 6.782400 16 C 4.704854 6.428892 1.300093 8.886807 5.974944 17 C 6.032966 8.050505 2.302507 7.749766 7.345773 18 C 5.221911 7.350302 1.381566 6.858068 6.521677 19 C 8.174781 10.304198 6.489486 1.157210 9.010045 20 C 5.588239 7.825195 2.467408 5.384468 6.800673 21 C 6.491069 8.742121 3.729405 4.825029 7.658166 22 C 7.203608 9.448027 4.874566 3.503598 8.258492 23 C 7.122705 9.322457 5.087403 2.591546 8.081503 24 C 6.306915 8.464812 4.254541 3.507951 7.268645 25 C 5.486773 7.676822 2.876179 4.829145 6.586901 26 C 4.044129 4.386891 4.424650 11.338823 4.676866 27 C 4.418355 4.486287 5.186809 11.515696 4.799512 28 C 5.506261 5.071338 6.533006 12.830918 5.655285 29 C 6.200765 5.543861 7.203204 13.914215 6.336908 30 C 5.941085 5.460019 6.679753 13.777856 6.244438 31 C 4.930585 4.901610 5.353942 12.554693 5.463709 32 H 2.097499 2.150181 6.313759 9.534181 1.080889 33 H 3.230293 2.144764 6.147642 12.221597 3.145175 34 H 3.216999 4.993525 1.923713 8.149938 4.348801 35 H 5.086345 6.140716 3.316049 10.938294 6.146636 36 H 6.906861 8.946728 3.344682 7.700078 8.204386 37 H 6.863871 9.071802 4.064938 5.628240 8.057555 38 H 8.031897 10.256200 5.830972 3.483332 9.054261 39 H 6.564093 8.604426 4.894888 3.491261 7.402598 40 H 5.083159 7.166194 2.531632 5.643002 6.161032 41 H 4.204538 4.537097 4.938530 10.716987 4.592042 42 H 7.148224 6.270758 8.275969 14.916165 7.163572 43 H 6.735986 6.136388 7.435204 14.684422 7.015110 44 H 3.262725 3.960605 4.079684 10.948668 4.120063 45 H 2.516828 4.181155 2.749317 9.193251 3.743229 46 H 5.634499 6.952554 3.010931 9.667355 6.658089 47 H 6.633414 7.922751 3.478738 10.560926 7.739263 48 H 6.095816 6.955514 4.190348 11.347031 6.998937 11 12 13 14 15 11 C 0.000000 12 C 2.527432 0.000000 13 C 3.385251 1.551747 0.000000 14 C 4.800324 2.544376 1.562881 0.000000 15 C 5.895189 3.918732 2.562221 1.535165 0.000000 16 C 5.457843 2.976551 2.525132 1.506580 2.481097 17 C 7.235696 4.811544 4.825254 3.915739 4.662288 18 C 6.668761 4.389081 4.273815 3.672909 4.352368 19 C 10.315121 8.944046 8.922224 8.921967 9.283864 20 C 7.363131 5.358460 5.283317 4.937644 5.492508 21 C 8.343696 6.393639 6.521416 6.143358 6.777412 22 C 9.209641 7.466825 7.585518 7.340931 7.895925 23 C 9.202038 7.653936 7.619309 7.540209 7.948059 24 C 8.321827 6.814946 6.593744 6.601075 6.892060 25 C 7.359058 5.623756 5.342075 5.241125 5.580686 26 C 3.316917 2.516038 1.525277 2.536775 2.996713 27 C 3.723280 3.580843 2.535595 3.622725 3.666473 28 C 4.389039 4.716702 3.805481 4.765269 4.655047 29 C 4.709058 5.076160 4.347727 5.118436 5.091096 30 C 4.389105 4.388697 3.844043 4.415347 4.629623 31 C 3.697892 3.107435 2.557268 3.119899 3.608956 32 H 3.129395 4.460151 5.221098 6.627662 7.631628 33 H 1.080380 2.863573 3.589155 4.880766 5.920900 34 H 4.364020 2.656080 1.931620 2.491539 3.092651 35 H 4.922803 2.737613 2.163870 1.091948 2.154228 36 H 8.161522 5.774053 5.885256 4.951502 5.657879 37 H 8.592308 6.547419 6.810543 6.305100 7.048114 38 H 10.044575 8.326119 8.545328 8.270039 8.872767 39 H 8.564939 7.269987 6.935112 7.077830 7.236544 40 H 6.813863 5.139562 4.628604 4.619477 4.811196 41 H 4.000271 3.824334 2.732115 3.868240 3.824705 42 H 5.539961 6.122990 5.430499 6.168577 6.054240 43 H 5.040587 5.066309 4.689548 5.085864 5.338206 44 H 2.728745 1.089855 2.184972 2.820603 4.230148 45 H 3.299732 1.089370 2.176339 2.730427 4.178281 46 H 6.065652 4.221168 2.781969 2.168847 1.091212 47 H 6.849234 4.711427 3.512161 2.172006 1.091991 48 H 5.885847 4.244335 2.834393 2.176075 1.091180 16 17 18 19 20 16 C 0.000000 17 C 2.431243 0.000000 18 C 2.228177 1.363601 0.000000 19 C 7.738457 6.606682 5.700865 0.000000 20 C 3.598030 2.533447 1.473680 4.227269 0.000000 21 C 4.717530 3.028060 2.501068 3.717053 1.398827 22 C 5.973100 4.403100 3.772038 2.452182 2.419035 23 C 6.320564 5.197289 4.266533 1.434341 2.792928 24 C 5.541966 4.933435 3.763156 2.452796 2.418703 25 C 4.160363 3.753604 2.486970 3.718421 1.397961 26 C 3.868427 6.253972 5.760629 10.288148 6.765752 27 C 4.876745 7.242755 6.560520 10.529139 7.375959 28 C 6.126587 8.530355 7.909391 11.864568 8.753397 29 C 6.575132 8.988777 8.552598 12.908858 9.547331 30 C 5.868827 8.218561 7.961537 12.722386 9.091415 31 C 4.529622 6.860927 6.610333 11.479061 7.762838 32 H 6.755692 7.938069 7.026388 8.788871 7.091946 33 H 5.744767 7.658745 7.224976 11.239595 8.068438 34 H 2.446883 4.193808 3.177620 7.092233 3.780146 35 H 2.120203 4.265493 4.330979 9.798647 5.702287 36 H 3.489351 1.079216 2.204551 6.597190 2.932221 37 H 4.820066 2.743030 2.723670 4.582177 2.157796 38 H 6.859320 5.067694 4.644795 2.671936 3.401680 39 H 6.184133 5.870517 4.631954 2.673110 3.401284 40 H 3.782962 4.021180 2.686027 4.591391 2.147395 41 H 4.899574 7.144928 6.289301 9.773100 6.918145 42 H 7.638538 10.054225 9.628217 13.926439 10.617089 43 H 6.509231 8.774704 8.657942 13.611073 9.862908 44 H 3.399880 5.177899 5.020956 9.862902 6.130039 45 H 2.562111 3.952939 3.543302 8.108930 4.477185 46 H 2.768897 4.790055 4.201217 8.605672 5.107425 47 H 2.685067 4.460657 4.393382 9.453623 5.591201 48 H 3.436200 5.695912 5.408373 10.264183 6.540337 21 22 23 24 25 21 C 0.000000 22 C 1.383687 0.000000 23 C 2.405851 1.397912 0.000000 24 C 2.783226 2.420727 1.397168 0.000000 25 C 2.409326 2.783893 2.406349 1.384627 0.000000 26 C 8.031140 9.070123 9.024915 7.922837 6.715713 27 C 8.701087 9.607780 9.364275 8.149032 7.066475 28 C 10.081275 10.989184 10.723079 9.486936 8.427575 29 C 10.837912 11.844889 11.705001 10.524089 9.384077 30 C 10.315913 11.421961 11.444122 10.357939 9.130057 31 C 8.962452 10.091377 10.173077 9.138069 7.879401 32 H 7.856610 8.286964 8.005120 7.248385 6.760913 33 H 9.076827 10.027493 10.076495 9.178638 8.135737 34 H 5.104293 5.993919 5.836908 4.723389 3.536409 35 H 6.795875 8.064593 8.393986 7.542930 6.170486 36 H 2.929561 4.246499 5.260266 5.270034 4.274020 37 H 1.083961 2.132109 3.383647 3.866969 3.396063 38 H 2.145398 1.083642 2.154117 3.402046 3.867509 39 H 3.866938 3.402195 2.153417 1.083720 2.146136 40 H 3.389864 3.866707 3.388733 2.141134 1.082832 41 H 8.261877 9.054194 8.679164 7.411275 6.429792 42 H 11.914555 12.910683 12.742308 11.540995 10.422565 43 H 11.040210 12.198412 12.304126 11.264541 10.004116 44 H 7.086434 8.236782 8.544478 7.772907 6.545217 45 H 5.409653 6.504159 6.799566 6.085896 4.902741 46 H 6.459533 7.450316 7.332817 6.180608 4.948374 47 H 6.784012 7.943902 8.102241 7.141939 5.827558 48 H 7.839364 8.945552 8.950393 7.844272 6.560338 26 27 28 29 30 26 C 0.000000 27 C 1.392466 0.000000 28 C 2.402352 1.383652 0.000000 29 C 2.822545 2.426987 1.382991 0.000000 30 C 2.441542 2.784417 2.377752 1.389100 0.000000 31 C 1.392653 2.374872 2.713956 2.389377 1.382147 32 H 5.648615 5.636771 6.467895 7.238513 7.248911 33 H 3.155854 3.651092 4.059255 4.073550 3.625411 34 H 3.201629 3.617304 4.999777 5.881063 5.637388 35 H 2.763568 4.040589 4.992794 5.048369 4.094380 36 H 7.308973 8.318548 9.600982 10.029662 9.215889 37 H 8.331267 9.141721 10.507737 11.150457 10.504276 38 H 10.046188 10.629412 12.012569 12.838382 12.369124 39 H 8.146236 8.188409 9.473710 10.603481 10.578765 40 H 5.900069 6.134483 7.473685 8.479786 8.318018 41 H 2.145559 1.081292 2.144052 3.400188 3.865586 42 H 3.905369 3.401082 2.143612 1.083092 2.163382 43 H 3.406998 3.867157 3.375911 2.163730 1.083355 44 H 2.733623 3.976943 4.908160 4.964727 4.033613 45 H 3.460693 4.488678 5.707966 6.128171 5.422022 46 H 3.315573 3.649312 4.727102 5.429244 5.210208 47 H 4.007648 4.728895 5.638410 5.957919 5.401883 48 H 2.671090 3.201013 3.932721 4.236338 3.844489 31 32 33 34 35 31 C 0.000000 32 H 6.502974 0.000000 33 H 3.131956 4.159325 0.000000 34 H 4.436124 4.978162 4.946538 0.000000 35 H 2.826551 7.122637 4.801417 3.491118 0.000000 36 H 7.860958 8.746348 8.590665 5.233818 5.210050 37 H 9.128857 8.323335 9.260308 5.632735 6.804540 38 H 11.023141 9.039563 10.866204 7.016420 8.930892 39 H 9.434762 7.292679 9.446070 5.008600 8.082253 40 H 7.125790 6.404384 7.550818 2.752533 5.632337 41 H 3.363438 5.286860 4.198469 3.181492 4.525285 42 H 3.383919 8.022372 4.838166 6.933627 6.055019 43 H 2.132320 8.040118 4.140458 6.555532 4.561553 44 H 2.796604 5.156582 2.691647 3.642607 2.569294 45 H 4.097526 4.592536 3.790432 2.556592 3.016719 46 H 4.234453 7.400725 6.243365 2.670414 3.060429 47 H 4.424190 8.584026 6.846174 3.897533 2.516450 48 H 3.061864 7.893024 5.749573 3.769424 2.474447 36 37 38 39 40 36 H 0.000000 37 H 2.318017 0.000000 38 H 4.709689 2.457049 0.000000 39 H 6.281435 4.950649 4.296263 0.000000 40 H 4.742716 4.291121 4.950331 2.471205 0.000000 41 H 8.220735 8.813741 10.097997 7.348049 5.452093 42 H 11.091130 12.232721 13.909364 11.579295 9.498091 43 H 9.723347 11.144755 13.113793 11.538224 9.234449 44 H 6.075729 7.099714 9.042343 8.284846 6.105463 45 H 4.862752 5.512349 7.320937 6.655673 4.593921 46 H 5.796583 6.888193 8.474033 6.409253 4.070778 47 H 5.346203 6.962480 8.871528 7.563418 5.172025 48 H 6.688147 8.111221 9.932517 8.113543 5.726266 41 42 43 44 45 41 H 0.000000 42 H 4.282338 0.000000 43 H 4.948430 2.525089 0.000000 44 H 4.466428 5.963384 4.509539 0.000000 45 H 4.571269 7.185885 6.067561 1.770959 0.000000 46 H 3.496358 6.383110 6.041929 4.766068 4.409082 47 H 4.902025 6.871546 5.977582 4.917789 4.822439 48 H 3.569319 5.131802 4.536080 4.419274 4.739862 46 47 48 46 H 0.000000 47 H 1.773497 0.000000 48 H 1.772036 1.768393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299132 0.0726654 0.0655309 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2182046468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.005177 0.001941 -0.003028 Rot= 1.000000 -0.000115 0.000065 -0.000108 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2428 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 2235. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77452560 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000191438 -0.000232069 -0.000021323 2 9 0.000070779 0.000080523 0.000072303 3 9 -0.000049980 0.000026629 0.000028662 4 8 0.000094471 0.000231189 -0.000480382 5 7 -0.000456284 -0.000295107 -0.000315676 6 7 0.000032238 0.000486926 -0.000353447 7 7 -0.000091322 -0.000272516 0.000290594 8 7 -0.000152296 -0.000300348 0.000202384 9 7 0.000085374 -0.000044838 -0.000102098 10 6 0.000806034 0.000004248 0.000321047 11 6 -0.000322290 0.000023820 -0.000075389 12 6 -0.000025372 0.000198288 0.000042723 13 6 0.000344374 -0.000253992 0.000122430 14 6 0.000025501 -0.000057678 0.000060905 15 6 -0.000053544 0.000008637 -0.000031614 16 6 -0.000259989 0.000255333 -0.000029882 17 6 0.000039319 0.000070852 0.000206711 18 6 -0.000136292 -0.000007224 0.000056510 19 6 -0.000222640 0.000104938 0.000179499 20 6 -0.000057234 0.000014526 -0.000000185 21 6 0.000001602 -0.000019778 0.000136404 22 6 -0.000143813 0.000061522 0.000049221 23 6 0.000165277 -0.000070271 -0.000152405 24 6 -0.000029786 0.000038418 -0.000103327 25 6 0.000145859 -0.000052909 -0.000034363 26 6 0.000099313 0.000083988 0.000046398 27 6 0.000030686 0.000034130 0.000025368 28 6 0.000088948 -0.000044252 -0.000131883 29 6 -0.000042015 0.000025452 0.000043176 30 6 -0.000002600 -0.000004623 0.000020325 31 6 0.000053362 0.000046138 -0.000058095 32 1 0.000064905 0.000011844 0.000040286 33 1 -0.000076148 -0.000094105 -0.000028075 34 1 -0.000136299 -0.000000271 0.000018600 35 1 0.000029014 -0.000112789 -0.000003512 36 1 -0.000005629 -0.000002577 0.000026629 37 1 0.000006477 -0.000009489 0.000022474 38 1 -0.000030981 0.000008049 0.000016130 39 1 0.000022199 -0.000010207 -0.000038779 40 1 0.000028253 -0.000030792 0.000002137 41 1 -0.000033573 -0.000004581 0.000019771 42 1 0.000007577 -0.000002073 -0.000009657 43 1 -0.000003748 0.000000040 0.000001567 44 1 -0.000044696 -0.000017735 -0.000029695 45 1 -0.000086423 0.000078403 -0.000026140 46 1 0.000015134 0.000037079 0.000024444 47 1 0.000025747 0.000023692 -0.000006007 48 1 -0.000010923 -0.000014438 -0.000044762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806034 RMS 0.000149228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602886 RMS 0.000133578 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.37D-06 DEPred=-2.11D-05 R= 1.12D-01 Trust test= 1.12D-01 RLast= 4.71D-02 DXMaxT set to 3.55D-01 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00261 0.00301 0.00600 0.00805 0.00857 Eigenvalues --- 0.01080 0.01115 0.01282 0.01505 0.01604 Eigenvalues --- 0.01648 0.01747 0.01811 0.01865 0.01995 Eigenvalues --- 0.02107 0.02127 0.02168 0.02177 0.02183 Eigenvalues --- 0.02212 0.02214 0.02220 0.02227 0.02239 Eigenvalues --- 0.02243 0.02249 0.02263 0.02272 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02390 0.02480 Eigenvalues --- 0.02524 0.02566 0.03250 0.04359 0.04460 Eigenvalues --- 0.04989 0.05363 0.05435 0.05538 0.05610 Eigenvalues --- 0.05880 0.06903 0.07925 0.09589 0.12736 Eigenvalues --- 0.15425 0.15885 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16044 0.16182 0.17058 Eigenvalues --- 0.18651 0.18979 0.20802 0.21945 0.22008 Eigenvalues --- 0.22371 0.22780 0.23085 0.23540 0.23612 Eigenvalues --- 0.23770 0.23846 0.24556 0.24935 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25181 0.25282 Eigenvalues --- 0.26314 0.27517 0.28974 0.29499 0.29910 Eigenvalues --- 0.30674 0.32697 0.32901 0.34434 0.34575 Eigenvalues --- 0.34686 0.34712 0.34842 0.34969 0.35338 Eigenvalues --- 0.35462 0.35532 0.35551 0.35576 0.35616 Eigenvalues --- 0.35648 0.35832 0.35898 0.36057 0.36137 Eigenvalues --- 0.37900 0.39642 0.40236 0.42165 0.42788 Eigenvalues --- 0.43310 0.43571 0.44166 0.46062 0.46182 Eigenvalues --- 0.46943 0.47080 0.47186 0.47285 0.47429 Eigenvalues --- 0.48191 0.48500 0.48574 0.50514 0.52156 Eigenvalues --- 0.52528 0.53173 0.54062 0.55781 0.59739 Eigenvalues --- 0.63581 0.64990 1.29657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.10480638D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41031 0.57681 0.03117 0.00028 -0.05899 RFO-DIIS coefs: 0.04042 Iteration 1 RMS(Cart)= 0.01063436 RMS(Int)= 0.00002082 Iteration 2 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27960 -0.00001 0.00022 -0.00033 -0.00011 3.27949 R2 3.24804 0.00000 -0.00020 0.00022 0.00002 3.24807 R3 2.56522 0.00000 -0.00024 0.00029 0.00005 2.56527 R4 2.54255 -0.00006 0.00038 -0.00047 -0.00009 2.54246 R5 2.65801 -0.00026 0.00035 -0.00066 -0.00031 2.65770 R6 1.84555 0.00004 0.00018 -0.00017 0.00001 1.84555 R7 2.55543 0.00027 0.00016 0.00006 0.00021 2.55564 R8 2.54017 -0.00021 -0.00027 0.00010 -0.00017 2.54000 R9 2.73701 -0.00011 0.00062 -0.00084 -0.00022 2.73679 R10 2.48949 0.00006 -0.00004 0.00011 0.00007 2.48957 R11 2.56704 -0.00003 0.00017 -0.00024 -0.00006 2.56698 R12 2.49171 0.00039 0.00042 -0.00016 0.00025 2.49196 R13 2.45682 0.00019 0.00017 -0.00006 0.00010 2.45692 R14 2.61078 0.00015 0.00029 -0.00022 0.00007 2.61085 R15 2.18681 0.00001 0.00014 -0.00017 -0.00003 2.18678 R16 2.04258 0.00008 0.00005 0.00005 0.00010 2.04268 R17 2.04162 0.00003 -0.00009 0.00015 0.00006 2.04168 R18 2.93238 0.00002 0.00047 -0.00053 -0.00006 2.93232 R19 2.05953 0.00003 -0.00017 0.00019 0.00003 2.05955 R20 2.05861 -0.00004 -0.00032 0.00033 0.00001 2.05862 R21 2.95342 0.00050 0.00132 -0.00093 0.00038 2.95380 R22 2.88235 0.00004 -0.00004 0.00012 0.00008 2.88243 R23 2.90104 -0.00001 -0.00002 -0.00001 -0.00002 2.90102 R24 2.84702 0.00050 0.00087 -0.00042 0.00045 2.84748 R25 2.06348 -0.00009 -0.00031 0.00031 0.00000 2.06349 R26 2.06209 -0.00000 -0.00001 0.00001 -0.00000 2.06209 R27 2.06356 -0.00003 -0.00013 0.00011 -0.00002 2.06354 R28 2.06203 0.00004 0.00008 -0.00003 0.00004 2.06207 R29 2.57683 -0.00014 -0.00016 0.00009 -0.00007 2.57676 R30 2.03942 0.00003 0.00005 -0.00003 0.00002 2.03945 R31 2.78485 -0.00003 0.00007 -0.00012 -0.00005 2.78480 R32 2.71051 -0.00007 -0.00031 0.00030 -0.00001 2.71050 R33 2.64340 0.00010 0.00030 -0.00026 0.00003 2.64343 R34 2.64176 0.00014 0.00041 -0.00036 0.00005 2.64182 R35 2.61479 -0.00012 -0.00009 -0.00001 -0.00009 2.61470 R36 2.04839 -0.00000 -0.00009 0.00011 0.00002 2.04841 R37 2.64167 0.00014 0.00030 -0.00023 0.00007 2.64174 R38 2.04779 0.00002 -0.00001 0.00004 0.00003 2.04782 R39 2.64026 0.00007 0.00021 -0.00019 0.00003 2.64029 R40 2.61657 -0.00011 -0.00012 0.00005 -0.00008 2.61649 R41 2.04793 0.00004 0.00003 0.00001 0.00004 2.04797 R42 2.04626 0.00000 -0.00004 0.00005 0.00001 2.04626 R43 2.63138 0.00002 0.00009 -0.00008 0.00001 2.63139 R44 2.63173 -0.00004 -0.00003 -0.00000 -0.00003 2.63170 R45 2.61472 0.00008 -0.00003 0.00011 0.00009 2.61481 R46 2.04335 -0.00001 0.00003 -0.00006 -0.00003 2.04331 R47 2.61347 0.00003 0.00009 -0.00008 0.00000 2.61348 R48 2.62502 -0.00001 -0.00012 0.00014 0.00002 2.62504 R49 2.04675 0.00001 0.00004 -0.00004 0.00000 2.04675 R50 2.61188 -0.00004 0.00008 -0.00013 -0.00006 2.61182 R51 2.04724 0.00000 -0.00004 0.00005 0.00001 2.04725 A1 1.56154 0.00030 0.00048 -0.00006 0.00042 1.56195 A2 1.86587 -0.00023 -0.00110 0.00045 -0.00066 1.86521 A3 1.91035 -0.00025 -0.00007 -0.00044 -0.00051 1.90984 A4 2.11000 0.00036 -0.00017 0.00098 0.00081 2.11081 A5 2.26238 -0.00010 0.00021 -0.00049 -0.00028 2.26211 A6 1.78964 0.00054 0.00030 0.00076 0.00106 1.79070 A7 1.78679 0.00040 0.00010 0.00077 0.00086 1.78765 A8 1.96081 0.00017 0.00025 0.00001 0.00026 1.96107 A9 2.00850 -0.00060 -0.00030 -0.00093 -0.00123 2.00727 A10 2.12374 0.00031 0.00015 0.00048 0.00063 2.12436 A11 2.15093 0.00030 0.00015 0.00044 0.00060 2.15153 A12 1.92950 -0.00009 -0.00002 -0.00016 -0.00018 1.92932 A13 2.14602 -0.00007 -0.00030 0.00015 -0.00015 2.14587 A14 2.20762 0.00015 0.00031 0.00003 0.00034 2.20796 A15 1.96817 -0.00024 -0.00019 -0.00032 -0.00052 1.96765 A16 1.89955 0.00005 0.00007 -0.00054 -0.00047 1.89907 A17 1.85433 0.00014 0.00018 0.00067 0.00085 1.85518 A18 1.92666 -0.00001 0.00017 -0.00066 -0.00049 1.92616 A19 1.91530 0.00014 0.00023 0.00048 0.00071 1.91601 A20 1.89739 -0.00006 -0.00046 0.00044 -0.00002 1.89737 A21 1.91543 0.00023 0.00049 0.00018 0.00067 1.91610 A22 1.92432 0.00002 0.00098 -0.00044 0.00054 1.92487 A23 1.86913 -0.00014 -0.00096 0.00069 -0.00026 1.86887 A24 1.91206 -0.00003 0.00054 -0.00044 0.00009 1.91216 A25 1.91471 -0.00030 -0.00100 0.00001 -0.00099 1.91371 A26 1.92780 0.00021 -0.00009 0.00003 -0.00006 1.92774 A27 1.94760 -0.00024 -0.00015 0.00000 -0.00014 1.94746 A28 1.93193 0.00055 0.00243 -0.00096 0.00147 1.93340 A29 1.88270 -0.00009 -0.00044 -0.00017 -0.00062 1.88208 A30 1.90775 -0.00013 0.00063 -0.00066 -0.00003 1.90772 A31 1.90244 0.00011 -0.00110 0.00073 -0.00036 1.90208 A32 1.89020 -0.00019 -0.00150 0.00114 -0.00036 1.88984 A33 1.92321 -0.00007 0.00028 -0.00055 -0.00026 1.92295 A34 1.92676 -0.00000 -0.00028 0.00034 0.00005 1.92682 A35 1.93325 0.00005 -0.00007 0.00022 0.00015 1.93340 A36 1.89630 0.00003 0.00003 0.00001 0.00004 1.89633 A37 1.89504 0.00001 0.00024 -0.00027 -0.00003 1.89500 A38 1.88834 -0.00002 -0.00020 0.00025 0.00005 1.88839 A39 1.98363 -0.00036 -0.00060 0.00015 -0.00045 1.98318 A40 2.13960 -0.00012 -0.00088 0.00099 0.00011 2.13971 A41 2.15961 0.00048 0.00139 -0.00113 0.00027 2.15988 A42 1.92878 -0.00016 -0.00024 -0.00006 -0.00031 1.92847 A43 2.10985 0.00009 0.00010 0.00004 0.00014 2.10999 A44 2.24436 0.00007 0.00013 -0.00000 0.00013 2.24449 A45 1.98994 0.00006 0.00011 -0.00001 0.00010 1.99004 A46 2.08638 -0.00001 0.00008 -0.00012 -0.00004 2.08634 A47 2.20679 -0.00004 -0.00019 0.00013 -0.00006 2.20673 A48 2.11283 -0.00004 -0.00018 0.00013 -0.00005 2.11278 A49 2.09407 -0.00002 -0.00003 0.00002 -0.00001 2.09406 A50 2.07628 0.00006 0.00021 -0.00014 0.00007 2.07635 A51 2.10784 -0.00003 -0.00013 0.00010 -0.00003 2.10781 A52 2.09749 0.00004 0.00028 -0.00023 0.00005 2.09754 A53 2.07772 -0.00001 -0.00014 0.00012 -0.00002 2.07770 A54 2.08995 -0.00004 -0.00027 0.00025 -0.00001 2.08994 A55 2.09996 -0.00001 -0.00026 0.00025 -0.00000 2.09996 A56 2.09323 0.00005 0.00052 -0.00051 0.00002 2.09325 A57 2.09342 -0.00009 -0.00027 0.00018 -0.00009 2.09333 A58 2.09520 0.00002 -0.00031 0.00038 0.00007 2.09526 A59 2.09456 0.00007 0.00058 -0.00056 0.00002 2.09459 A60 2.09043 -0.00004 -0.00043 0.00044 0.00001 2.09044 A61 2.09308 0.00005 0.00053 -0.00052 0.00001 2.09309 A62 2.09968 -0.00001 -0.00009 0.00007 -0.00002 2.09966 A63 2.10726 -0.00003 0.00004 -0.00010 -0.00006 2.10721 A64 2.08327 0.00005 0.00029 -0.00019 0.00009 2.08336 A65 2.09263 -0.00003 -0.00033 0.00029 -0.00004 2.09259 A66 2.10528 0.00009 0.00003 0.00020 0.00023 2.10551 A67 2.13553 -0.00008 0.00012 -0.00035 -0.00023 2.13529 A68 2.04227 -0.00001 -0.00015 0.00015 -0.00000 2.04226 A69 2.09175 -0.00000 0.00007 -0.00008 -0.00001 2.09173 A70 2.09042 -0.00003 0.00012 -0.00023 -0.00011 2.09030 A71 2.10102 0.00004 -0.00018 0.00031 0.00013 2.10115 A72 2.06864 0.00003 -0.00011 0.00017 0.00005 2.06870 A73 2.07441 0.00001 0.00012 -0.00014 -0.00002 2.07439 A74 2.14013 -0.00004 -0.00000 -0.00003 -0.00003 2.14010 A75 2.06174 0.00002 -0.00001 0.00003 0.00002 2.06176 A76 2.09880 -0.00002 0.00014 -0.00019 -0.00005 2.09875 A77 2.12265 -0.00000 -0.00013 0.00016 0.00002 2.12267 A78 2.07920 -0.00001 -0.00003 0.00001 -0.00002 2.07918 A79 2.12286 0.00001 -0.00014 0.00019 0.00005 2.12291 A80 2.08112 0.00000 0.00018 -0.00020 -0.00003 2.08110 A81 2.07848 -0.00007 -0.00006 -0.00008 -0.00014 2.07835 A82 2.05341 0.00003 -0.00007 0.00017 0.00009 2.05350 A83 2.15129 0.00004 0.00013 -0.00008 0.00004 2.15133 A84 3.13742 0.00030 0.00309 0.00297 0.00606 3.14348 A85 3.14215 0.00002 -0.00001 0.00155 0.00154 3.14368 D1 -0.00206 0.00011 0.00148 0.00181 0.00329 0.00123 D2 3.11224 0.00005 -0.00162 0.00244 0.00082 3.11306 D3 0.00872 -0.00010 -0.00086 -0.00210 -0.00296 0.00576 D4 -3.11347 -0.00003 -0.00060 -0.00050 -0.00110 -3.11457 D5 1.25144 0.00018 0.00105 0.00032 0.00137 1.25281 D6 -0.85628 0.00004 -0.00056 0.00103 0.00047 -0.85581 D7 -2.95438 -0.00014 -0.00043 0.00083 0.00040 -2.95399 D8 0.00233 -0.00003 -0.00023 -0.00037 -0.00060 0.00174 D9 3.11443 -0.00002 -0.00125 0.00142 0.00017 3.11460 D10 -0.00302 0.00001 -0.00011 0.00051 0.00040 -0.00262 D11 -3.13499 -0.00001 0.00097 -0.00139 -0.00042 -3.13541 D12 -3.11176 -0.00001 0.00105 -0.00152 -0.00047 -3.11223 D13 0.03946 -0.00004 0.00212 -0.00341 -0.00129 0.03817 D14 -1.57016 -0.00010 -0.00084 -0.00020 -0.00104 -1.57120 D15 2.56895 0.00004 -0.00097 0.00125 0.00028 2.56924 D16 0.52862 0.00001 -0.00056 0.00065 0.00009 0.52872 D17 1.53533 -0.00009 -0.00211 0.00200 -0.00011 1.53522 D18 -0.60874 0.00005 -0.00224 0.00345 0.00122 -0.60753 D19 -2.64907 0.00003 -0.00182 0.00285 0.00103 -2.64805 D20 -0.00097 0.00004 0.00049 0.00013 0.00062 -0.00035 D21 3.13423 -0.00000 -0.00014 0.00012 -0.00002 3.13421 D22 -0.00076 -0.00003 -0.00056 0.00016 -0.00039 -0.00115 D23 -3.13585 0.00001 0.00009 0.00017 0.00026 -3.13559 D24 0.00224 0.00001 0.00038 -0.00039 -0.00002 0.00222 D25 3.13378 0.00004 -0.00075 0.00159 0.00084 3.13462 D26 -0.00519 -0.00010 -0.00167 -0.00100 -0.00267 -0.00786 D27 -3.11913 -0.00002 0.00151 -0.00168 -0.00016 -3.11930 D28 0.01228 0.00002 0.00100 -0.00068 0.00032 0.01259 D29 3.14119 0.00002 0.00074 0.00007 0.00081 -3.14118 D30 0.90833 -0.00001 0.00256 0.00455 0.00712 0.91545 D31 3.02345 0.00015 0.00443 0.00384 0.00827 3.03172 D32 -1.14077 0.00020 0.00402 0.00360 0.00763 -1.13315 D33 3.03719 -0.00012 0.00263 0.00315 0.00578 3.04297 D34 -1.13088 0.00004 0.00450 0.00244 0.00694 -1.12394 D35 0.98809 0.00008 0.00409 0.00220 0.00629 0.99438 D36 -1.15507 -0.00012 0.00231 0.00359 0.00590 -1.14917 D37 0.96005 0.00004 0.00418 0.00288 0.00706 0.96710 D38 3.07901 0.00009 0.00377 0.00264 0.00641 3.08542 D39 -1.05515 0.00011 0.00212 0.00107 0.00319 -1.05196 D40 1.07369 0.00017 0.00453 -0.00044 0.00409 1.07778 D41 3.13882 0.00019 0.00384 0.00028 0.00412 -3.14025 D42 3.11829 -0.00017 0.00054 0.00142 0.00195 3.12025 D43 -1.03604 -0.00012 0.00295 -0.00010 0.00285 -1.03320 D44 1.02908 -0.00010 0.00226 0.00062 0.00288 1.03196 D45 1.00724 0.00008 0.00149 0.00167 0.00317 1.01040 D46 3.13609 0.00014 0.00390 0.00016 0.00406 3.14015 D47 -1.08197 0.00016 0.00321 0.00088 0.00409 -1.07788 D48 -0.01726 0.00009 0.00600 -0.00108 0.00492 -0.01234 D49 3.14103 0.00014 0.00612 -0.00065 0.00548 -3.13668 D50 2.06057 0.00013 0.00548 -0.00046 0.00502 2.06559 D51 -1.06433 0.00017 0.00561 -0.00003 0.00558 -1.05875 D52 -2.11314 0.00003 0.00544 -0.00098 0.00446 -2.10868 D53 1.04515 0.00008 0.00557 -0.00055 0.00502 1.05017 D54 1.00093 0.00021 0.00296 -0.00259 0.00038 1.00130 D55 3.09561 0.00020 0.00300 -0.00271 0.00029 3.09590 D56 -1.09635 0.00021 0.00252 -0.00204 0.00049 -1.09586 D57 -1.14180 -0.00023 -0.00046 -0.00091 -0.00137 -1.14317 D58 0.95288 -0.00024 -0.00042 -0.00104 -0.00146 0.95142 D59 3.04411 -0.00023 -0.00090 -0.00036 -0.00126 3.04285 D60 3.07844 0.00002 0.00162 -0.00233 -0.00071 3.07773 D61 -1.11007 0.00001 0.00166 -0.00245 -0.00080 -1.11086 D62 0.98116 0.00002 0.00118 -0.00178 -0.00060 0.98056 D63 2.39313 0.00004 0.00192 -0.00436 -0.00244 2.39069 D64 -0.77852 -0.00005 -0.00153 -0.00365 -0.00517 -0.78369 D65 -1.73800 0.00001 0.00379 -0.00545 -0.00166 -1.73966 D66 1.37353 -0.00007 0.00034 -0.00473 -0.00439 1.36914 D67 0.33258 -0.00004 0.00196 -0.00428 -0.00232 0.33026 D68 -2.83907 -0.00013 -0.00148 -0.00357 -0.00505 -2.84413 D69 -0.01357 0.00007 0.00013 0.00203 0.00216 -0.01141 D70 -3.14145 0.00006 0.00040 0.00122 0.00163 -3.13983 D71 3.10672 -0.00001 -0.00015 0.00027 0.00012 3.10683 D72 -0.02117 -0.00001 0.00012 -0.00053 -0.00042 -0.02158 D73 2.84350 -0.00000 -0.00033 0.00014 -0.00019 2.84331 D74 -0.30025 -0.00001 -0.00035 0.00010 -0.00025 -0.30051 D75 -0.31248 0.00000 -0.00062 0.00098 0.00037 -0.31211 D76 2.82695 -0.00000 -0.00063 0.00094 0.00031 2.82725 D77 3.12866 -0.00000 0.00011 -0.00018 -0.00008 3.12858 D78 -0.03112 -0.00000 0.00042 -0.00051 -0.00009 -0.03120 D79 -0.01079 -0.00000 0.00012 -0.00014 -0.00002 -0.01081 D80 3.11262 0.00000 0.00044 -0.00047 -0.00003 3.11259 D81 -3.13178 0.00000 -0.00014 0.00019 0.00005 -3.13173 D82 0.00256 -0.00001 -0.00044 0.00040 -0.00004 0.00252 D83 0.00770 -0.00000 -0.00016 0.00014 -0.00001 0.00769 D84 -3.14115 -0.00001 -0.00045 0.00035 -0.00010 -3.14125 D85 0.00652 0.00000 0.00003 -0.00000 0.00002 0.00654 D86 3.13889 0.00000 0.00012 -0.00009 0.00004 3.13893 D87 -3.11709 -0.00000 -0.00029 0.00033 0.00003 -3.11706 D88 0.01528 0.00000 -0.00019 0.00024 0.00005 0.01533 D89 3.13911 0.00000 -0.00008 0.00014 0.00006 3.13917 D90 0.00096 -0.00000 -0.00014 0.00014 -0.00000 0.00095 D91 0.00670 0.00000 -0.00018 0.00022 0.00004 0.00674 D92 -3.13145 -0.00000 -0.00024 0.00022 -0.00002 -3.13147 D93 3.14103 -0.00001 0.00005 -0.00014 -0.00009 3.14095 D94 0.00237 0.00000 0.00026 -0.00027 -0.00001 0.00236 D95 -0.00400 -0.00000 0.00011 -0.00013 -0.00002 -0.00403 D96 3.14052 0.00001 0.00032 -0.00027 0.00005 3.14057 D97 -0.00039 0.00000 0.00004 -0.00001 0.00003 -0.00036 D98 -3.13469 0.00001 0.00034 -0.00022 0.00012 -3.13457 D99 3.13826 -0.00000 -0.00017 0.00013 -0.00004 3.13822 D100 0.00396 0.00000 0.00013 -0.00008 0.00004 0.00401 D101 -3.12557 0.00000 0.00005 -0.00009 -0.00004 -3.12561 D102 0.01431 0.00003 0.00078 -0.00060 0.00018 0.01449 D103 0.00019 -0.00004 -0.00006 -0.00050 -0.00057 -0.00038 D104 3.14008 -0.00002 0.00066 -0.00102 -0.00035 3.13972 D105 -0.01355 0.00005 0.00109 -0.00098 0.00010 -0.01344 D106 3.12550 -0.00001 -0.00029 0.00023 -0.00006 3.12544 D107 -3.13901 0.00010 0.00121 -0.00057 0.00064 -3.13837 D108 0.00003 0.00003 -0.00017 0.00065 0.00048 0.00051 D109 3.14130 0.00002 0.00001 0.00016 0.00016 3.14147 D110 -0.00032 0.00003 0.00017 0.00017 0.00035 0.00003 D111 0.00143 -0.00001 -0.00073 0.00067 -0.00005 0.00137 D112 -3.14019 -0.00000 -0.00056 0.00069 0.00013 -3.14006 D113 -3.14141 0.00002 0.00012 0.00008 0.00019 -3.14122 D114 -0.00018 0.00000 0.00004 0.00005 0.00009 -0.00008 D115 0.00021 0.00000 -0.00005 0.00006 0.00001 0.00021 D116 3.14144 -0.00001 -0.00013 0.00004 -0.00009 3.14135 D117 0.00002 -0.00002 -0.00017 0.00006 -0.00011 -0.00009 D118 -3.14092 -0.00003 -0.00039 0.00024 -0.00015 -3.14107 D119 -3.14121 -0.00000 -0.00009 0.00008 -0.00001 -3.14122 D120 0.00104 -0.00001 -0.00031 0.00026 -0.00005 0.00099 D121 3.13894 -0.00007 -0.00107 0.00077 -0.00030 3.13864 D122 -0.00014 -0.00000 0.00029 -0.00043 -0.00014 -0.00028 D123 -0.00329 -0.00006 -0.00086 0.00060 -0.00026 -0.00355 D124 3.14081 0.00001 0.00050 -0.00060 -0.00010 3.14071 Item Value Threshold Converged? Maximum Force 0.000603 0.000002 NO RMS Force 0.000134 0.000001 NO Maximum Displacement 0.054911 0.000006 NO RMS Displacement 0.010637 0.000004 NO Predicted change in Energy=-1.051998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979007 7.918100 6.667235 2 9 0 -1.998354 10.816201 2.822648 3 9 0 2.358154 9.389316 -0.062636 4 8 0 1.084655 8.420630 4.460025 5 7 0 1.128043 11.190579 5.093827 6 7 0 2.131819 10.912081 5.956278 7 7 0 2.722749 12.596983 4.575769 8 7 0 -0.490374 7.383459 6.489469 9 7 0 3.770040 4.261826 11.994692 10 6 0 3.060238 11.778731 5.606199 11 6 0 1.502125 12.193969 4.281487 12 6 0 -0.102753 10.427550 5.112306 13 6 0 -0.056431 9.191762 4.175020 14 6 0 -1.350658 8.337497 4.371083 15 6 0 -1.367055 7.115829 3.441594 16 6 0 -1.476053 7.877575 5.800508 17 6 0 -2.194292 7.224266 8.029989 18 6 0 -0.873693 7.013022 7.764096 19 6 0 2.986185 4.730478 11.284031 20 6 0 0.122223 6.433243 8.682602 21 6 0 -0.114793 6.374106 10.059952 22 6 0 0.817829 5.814579 10.915287 23 6 0 2.015178 5.308705 10.400787 24 6 0 2.267115 5.370180 9.027883 25 6 0 1.325458 5.928869 8.180400 26 6 0 0.064196 9.651566 2.725667 27 6 0 1.173385 9.301422 1.960114 28 6 0 1.275126 9.743298 0.652822 29 6 0 0.309318 10.532556 0.055367 30 6 0 -0.802374 10.889489 0.807940 31 6 0 -0.901338 10.446829 2.113506 32 1 0 4.012649 11.827846 6.115055 33 1 0 0.861068 12.595656 3.510137 34 1 0 0.925883 7.986851 5.320503 35 1 0 -2.208520 8.971948 4.138919 36 1 0 -2.744867 6.996008 8.929711 37 1 0 -1.029198 6.783659 10.473622 38 1 0 0.627778 5.774780 11.981406 39 1 0 3.196220 4.978450 8.630636 40 1 0 1.515821 5.971631 7.115286 41 1 0 1.951090 8.686577 2.391734 42 1 0 0.428219 10.857142 -0.971080 43 1 0 -1.593115 11.505286 0.396608 44 1 0 -0.927233 11.083790 4.834107 45 1 0 -0.246162 10.103709 6.142501 46 1 0 -0.482099 6.500770 3.612755 47 1 0 -2.255538 6.508597 3.626767 48 1 0 -1.378019 7.425617 2.395346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913402 0.000000 3 F 8.714409 5.416643 0.000000 4 O 4.651630 4.233758 4.797354 0.000000 5 N 5.482024 3.882367 5.598824 2.841866 0.000000 6 N 5.965729 5.185283 6.212677 3.089118 1.352386 7 N 7.666563 5.341670 5.651270 4.487613 2.188480 8 N 2.551615 5.244359 7.420758 2.770394 4.365919 9 N 9.343435 12.663356 13.178154 9.015440 10.129644 10 C 7.245878 5.853543 6.191761 4.061217 2.083705 11 C 6.637423 4.034825 5.241208 3.800558 1.344108 12 C 4.121648 2.997814 5.823574 2.421391 1.448244 13 C 4.046579 2.870327 4.881288 1.406395 2.498490 14 C 2.846002 2.993515 5.875327 2.438354 3.847907 15 C 3.694156 3.804521 5.596923 2.958140 5.055588 16 C 1.735433 4.216156 7.166796 2.940924 4.272787 17 C 1.718802 6.329043 9.534295 4.992737 5.948999 18 C 2.540594 6.336161 8.794847 4.090645 5.346893 19 C 8.188971 11.553209 12.281939 7.987496 9.138064 20 C 3.985491 7.618808 9.498260 4.765097 6.043445 21 C 4.700869 8.698194 10.847753 6.081622 7.028901 22 C 6.073443 9.921588 11.647581 6.966571 7.930133 23 C 6.759456 10.191621 11.236202 6.770717 7.971654 24 C 6.291769 9.292917 9.939783 5.618611 7.116975 25 C 4.977462 7.977421 8.999378 4.484201 6.103400 26 C 5.272755 2.370631 3.620173 2.358927 3.018031 27 C 6.427513 3.619178 2.345830 2.652022 3.659389 28 C 7.589609 4.071233 1.345412 4.034913 4.673198 29 C 7.833598 3.614367 2.349181 4.945946 5.146784 30 C 6.920854 2.344097 3.605185 4.795192 4.710201 31 C 5.607818 1.357484 4.059336 3.681820 3.681557 32 H 8.029587 6.927881 6.844534 4.787629 3.125695 33 H 6.825905 3.437354 5.028577 4.287554 2.133915 34 H 4.131172 4.774480 5.744257 0.976624 3.218092 35 H 2.845457 2.275523 6.219467 3.354409 4.119080 36 H 2.454358 7.242056 10.612777 6.055814 6.878071 37 H 4.424624 8.702762 11.369975 6.581140 7.281265 38 H 6.770756 10.779394 12.693227 7.986266 8.776097 39 H 7.115471 9.736307 9.784226 5.805283 7.441567 40 H 4.918635 7.365190 7.994539 3.637845 5.610177 41 H 6.570869 4.507670 2.585241 2.258155 3.774750 42 H 8.865157 4.503588 2.589292 5.988689 6.114248 43 H 7.355907 2.554355 4.505636 5.761676 5.437611 44 H 4.194250 2.294531 6.135397 3.358579 2.074371 45 H 3.538457 3.820896 6.767314 2.726638 2.041921 46 H 4.192042 4.641793 5.469848 2.618864 5.174982 47 H 3.428492 4.389556 6.572395 3.937902 5.960019 48 H 4.588544 3.473249 4.884340 3.364180 5.266600 6 7 8 9 10 6 N 0.000000 7 N 2.256966 0.000000 8 N 4.428472 6.416170 0.000000 9 N 9.130833 11.207679 7.629102 0.000000 10 C 1.317421 1.358389 5.718866 9.890426 0.000000 11 C 2.201062 1.318691 5.655638 11.294063 2.086863 12 C 2.437287 3.602468 3.363528 10.019077 3.474785 13 C 3.304665 4.413612 2.968996 10.004670 4.295847 14 C 4.611829 5.897267 2.477466 10.047490 5.729188 15 C 5.742585 6.932236 3.182725 10.377407 6.784474 16 C 4.716909 6.434496 1.300147 8.886115 5.986210 17 C 6.051073 8.060707 2.302581 7.750366 7.363965 18 C 5.244423 7.367526 1.381605 6.857935 6.545557 19 C 8.205310 10.341763 6.489421 1.157196 9.051029 20 C 5.615275 7.849873 2.467391 5.384381 6.831576 21 C 6.517717 8.766533 3.729371 4.826683 7.689390 22 C 7.232073 9.477300 4.874489 3.505952 8.293728 23 C 7.152978 9.356841 5.087318 2.591530 8.120435 24 C 6.337645 8.500330 4.254478 3.505594 7.307975 25 C 5.516280 7.707758 2.876165 4.827404 6.622451 26 C 4.037425 4.377928 4.429228 11.344487 4.668892 27 C 4.413858 4.483626 5.192469 11.525315 4.794914 28 C 5.497874 5.062474 6.538523 12.841696 5.644958 29 C 6.187592 5.524540 7.207911 13.922863 6.319196 30 C 5.925823 5.434940 6.683515 13.783190 6.223650 31 C 4.917661 4.880565 5.357442 12.558418 5.446737 32 H 2.097941 2.150538 6.337979 9.585074 1.080941 33 H 3.229989 2.145094 6.153846 12.243468 3.145979 34 H 3.227299 5.003665 1.932964 8.155357 4.360670 35 H 5.089740 6.135889 3.316686 10.938080 6.147418 36 H 6.925243 8.956704 3.344793 7.701549 8.223102 37 H 6.887837 9.091562 4.064919 5.630806 8.084926 38 H 8.059539 10.284688 5.830908 3.487551 9.088870 39 H 6.594932 8.643388 4.894859 3.487075 7.443758 40 H 5.111830 7.197298 2.531743 5.640349 6.195561 41 H 4.206127 4.544969 4.944724 10.728645 4.596130 42 H 7.133971 6.249756 8.280705 14.925723 7.144049 43 H 6.718404 6.106052 7.438310 14.688319 6.990586 44 H 3.262904 3.959654 4.077196 10.948860 4.120557 45 H 2.518518 4.181566 2.753141 9.192693 3.745076 46 H 5.637759 6.954298 3.009101 9.661802 6.661744 47 H 6.638237 7.921640 3.475090 10.553565 7.742734 48 H 6.095459 6.950796 4.189455 11.342818 6.996949 11 12 13 14 15 11 C 0.000000 12 C 2.527079 0.000000 13 C 3.384328 1.551716 0.000000 14 C 4.797788 2.544602 1.563084 0.000000 15 C 5.892802 3.918831 2.562254 1.535152 0.000000 16 C 5.459691 2.976903 2.526782 1.506821 2.481253 17 C 7.239662 4.811282 4.827243 3.916452 4.663631 18 C 6.679467 4.391508 4.277416 3.673454 4.351782 19 C 10.341264 8.949209 8.927407 8.922311 9.281402 20 C 7.379695 5.362100 5.287688 4.938093 5.491088 21 C 8.359180 6.396073 6.524953 6.143737 6.776502 22 C 9.228877 7.470044 7.589525 7.341257 7.894496 23 C 9.225828 7.658736 7.624295 7.540541 7.945790 24 C 8.347310 6.820924 6.599518 6.601442 6.889203 25 C 7.381342 5.629486 5.347818 5.241563 5.578063 26 C 3.309384 2.515168 1.525318 2.536924 2.998499 27 C 3.723395 3.582319 2.535800 3.621148 3.664073 28 C 4.384578 4.717388 3.805669 4.764083 4.654241 29 C 4.695016 5.074787 4.347763 5.118516 5.094190 30 C 4.367828 4.385252 3.843949 4.416930 4.636325 31 C 3.678216 3.103371 2.557128 3.122150 3.616112 32 H 3.130295 4.461263 5.222077 6.632423 7.634901 33 H 1.080410 2.862967 3.587530 4.874923 5.915888 34 H 4.371664 2.656774 1.931031 2.491383 3.089748 35 H 4.916363 2.738707 2.163587 1.091950 2.153950 36 H 8.164663 5.773112 5.886944 4.952222 5.659696 37 H 8.603579 6.548278 6.813048 6.305453 7.047972 38 H 10.062764 8.328654 8.548893 8.270354 8.871650 39 H 8.593530 7.276988 6.941488 7.078213 7.233121 40 H 6.837257 5.146545 4.635340 4.620030 4.807929 41 H 4.009306 3.827632 2.732300 3.865387 3.818316 42 H 5.525381 6.121607 5.430536 6.168607 6.057402 43 H 5.014686 5.061670 4.689370 5.088234 5.346997 44 H 2.727575 1.089869 2.184597 2.817056 4.228150 45 H 3.299858 1.089376 2.176838 2.734472 4.180757 46 H 6.066041 4.220445 2.781865 2.168645 1.091211 47 H 6.846323 4.711635 3.512268 2.172024 1.091980 48 H 5.881321 4.244971 2.834273 2.176192 1.091202 16 17 18 19 20 16 C 0.000000 17 C 2.431720 0.000000 18 C 2.228445 1.363563 0.000000 19 C 7.738527 6.606444 5.700755 0.000000 20 C 3.598201 2.533350 1.473651 4.227188 0.000000 21 C 4.717659 3.027844 2.501019 3.716981 1.398845 22 C 5.973174 4.402844 3.771938 2.452145 2.418986 23 C 6.320629 5.197085 4.266429 1.434336 2.792852 24 C 5.542047 4.933313 3.763079 2.452852 2.418653 25 C 4.160506 3.753574 2.486959 3.718424 1.397989 26 C 3.869634 6.255268 5.764314 10.295665 6.770971 27 C 4.878062 7.245633 6.566088 10.541119 7.383985 28 C 6.127690 8.532583 7.914673 11.877655 8.761451 29 C 6.575950 8.989295 8.556350 12.919466 9.553458 30 C 5.869516 8.217621 7.963680 12.729300 9.095236 31 C 4.530491 6.860132 6.612183 11.484251 7.765924 32 H 6.769744 7.961534 7.055367 8.839941 7.129478 33 H 5.741797 7.656116 7.229894 11.261020 8.079333 34 H 2.451866 4.202183 3.187157 7.100175 3.789892 35 H 2.120151 4.265562 4.331404 9.799370 5.702845 36 H 3.489836 1.079229 2.204595 6.596999 2.932230 37 H 4.820200 2.742795 2.723659 4.582097 2.157849 38 H 6.859399 5.067424 4.644714 2.671887 3.401657 39 H 6.184229 5.870442 4.631908 2.673221 3.401262 40 H 3.783196 4.021282 2.686117 4.591390 2.147482 41 H 4.900973 7.149298 6.296226 9.787497 6.928008 42 H 7.639272 10.054580 9.632006 13.937967 10.623469 43 H 6.509695 8.772517 8.658977 13.616313 9.865380 44 H 3.393369 5.168658 5.015861 9.863109 6.126978 45 H 2.566177 3.955883 3.546225 8.108946 4.478855 46 H 2.769440 4.792390 4.201116 8.602988 5.106184 47 H 2.684557 4.461423 4.391063 9.448336 5.587566 48 H 3.436423 5.697021 5.408147 10.262493 6.539505 21 22 23 24 25 21 C 0.000000 22 C 1.383637 0.000000 23 C 2.405832 1.397950 0.000000 24 C 2.783257 2.420788 1.397181 0.000000 25 C 2.409414 2.783946 2.406332 1.384586 0.000000 26 C 8.035267 9.075258 9.031846 7.931018 6.723345 27 C 8.708384 9.616632 9.375253 8.161144 7.077372 28 C 10.088480 10.998279 10.734808 9.499992 8.439007 29 C 10.842707 11.851403 11.714362 10.535138 9.393755 30 C 10.318003 11.425334 11.450174 10.365906 9.137210 31 C 8.963913 10.093791 10.177692 9.144401 7.885290 32 H 7.895649 8.331175 8.053358 7.296089 6.803277 33 H 9.086257 10.040972 10.095181 9.199456 8.153102 34 H 5.113349 6.002671 5.845368 4.731865 3.545979 35 H 6.796404 8.065168 8.394639 7.543607 6.171135 36 H 2.929419 4.246303 5.260141 5.270001 4.274084 37 H 1.083971 2.132063 3.383640 3.867009 3.396165 38 H 2.145365 1.083658 2.154173 3.402121 3.867576 39 H 3.866990 3.402276 2.153454 1.083741 2.146103 40 H 3.389977 3.866764 3.388708 2.141078 1.082837 41 H 8.271455 9.065518 8.692472 7.425419 6.442440 42 H 11.919570 12.917622 12.752370 11.552816 10.432761 43 H 11.040592 12.199976 12.308574 11.271194 10.010091 44 H 7.081712 8.233504 8.543847 7.774121 6.545648 45 H 5.410511 6.504476 6.799906 6.086731 4.904316 46 H 6.458894 7.449003 7.330402 6.177380 4.945474 47 H 6.781353 7.940388 8.097290 7.135996 5.821958 48 H 7.838852 8.944640 8.948865 7.842345 6.558650 26 27 28 29 30 26 C 0.000000 27 C 1.392470 0.000000 28 C 2.402385 1.383697 0.000000 29 C 2.822539 2.427007 1.382992 0.000000 30 C 2.441532 2.784437 2.377777 1.389110 0.000000 31 C 1.392638 2.374861 2.713954 2.389345 1.382116 32 H 5.640427 5.630965 6.455646 7.218882 7.227063 33 H 3.149295 3.654051 4.058527 4.061557 3.602766 34 H 3.201086 3.616844 4.999432 5.880681 5.636968 35 H 2.761232 4.036462 4.988351 5.044839 4.092632 36 H 7.309787 8.321233 9.602856 10.029416 9.213883 37 H 8.333739 9.147148 10.512730 11.152842 10.504033 38 H 10.050662 10.637725 12.021024 12.843997 12.371416 39 H 8.155749 8.202183 9.488936 10.616851 10.588849 40 H 5.909136 6.146590 7.486444 8.491180 8.327183 41 H 2.145479 1.081274 2.144155 3.400244 3.865591 42 H 3.905364 3.401093 2.143585 1.083092 2.163404 43 H 3.406975 3.867182 3.375952 2.163770 1.083361 44 H 2.734907 3.981114 4.912275 4.966817 4.032786 45 H 3.460564 4.489001 5.707958 6.127451 5.420735 46 H 3.318566 3.649041 4.728957 5.434763 5.218278 47 H 4.008915 4.726004 5.636774 5.960337 5.408298 48 H 2.672817 3.196519 3.930294 4.239773 3.853523 31 32 33 34 35 31 C 0.000000 32 H 6.485898 0.000000 33 H 3.110324 4.160239 0.000000 34 H 4.435657 4.991260 4.952040 0.000000 35 H 2.826004 7.124901 4.790511 3.491567 0.000000 36 H 7.859225 8.771144 8.586653 5.242381 5.209961 37 H 9.128346 8.358298 9.265125 5.641334 6.804989 38 H 11.024595 9.083558 10.878473 7.024939 8.931465 39 H 9.442782 7.342270 9.470706 5.016163 8.082992 40 H 7.133572 6.444367 7.569908 2.762316 5.633061 41 H 3.363367 5.289681 4.209498 3.180936 4.520669 42 H 3.383895 8.000232 4.826085 6.933271 6.051317 43 H 2.132282 8.014317 4.111689 6.555111 4.560857 44 H 2.794291 5.157216 2.690103 3.641655 2.566099 45 H 4.096314 4.594656 3.790131 2.555476 3.024247 46 H 4.242038 7.405539 6.241976 2.665943 3.060081 47 H 4.430969 8.589304 6.839526 3.895563 2.516467 48 H 3.071543 7.891461 5.743307 3.765566 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.317817 0.000000 38 H 4.709456 2.456994 0.000000 39 H 6.281441 4.950711 4.296359 0.000000 40 H 4.742884 4.291262 4.950404 2.471121 0.000000 41 H 8.225277 8.821572 10.108983 7.363726 5.465559 42 H 11.090649 12.235135 13.915356 11.593696 9.510016 43 H 9.719772 11.142620 13.114062 11.547145 9.242698 44 H 6.065289 7.092648 9.038116 8.288044 6.107902 45 H 4.865169 5.513120 7.320943 6.656507 4.596190 46 H 5.799603 6.888457 8.473087 6.405203 4.066866 47 H 5.347731 6.961250 8.868596 7.556568 5.165389 48 H 6.689601 8.111247 9.931819 8.111173 5.724178 41 42 43 44 45 41 H 0.000000 42 H 4.282406 0.000000 43 H 4.948438 2.525164 0.000000 44 H 4.471751 5.965636 4.506934 0.000000 45 H 4.572136 7.185087 6.065805 1.770963 0.000000 46 H 3.491282 6.388912 6.051706 4.763813 4.408678 47 H 4.895367 6.874052 5.986621 4.914718 4.826110 48 H 3.559915 5.135239 4.548068 4.419615 4.742831 46 47 48 46 H 0.000000 47 H 1.773511 0.000000 48 H 1.772032 1.768435 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302217 0.0724882 0.0654470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6056143227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.007148 0.001643 -0.001725 Rot= 1.000000 -0.000038 -0.000058 0.000172 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3154 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 2411 2233. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453536 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000085241 0.000087454 0.000084054 2 9 -0.000011240 0.000027345 -0.000005715 3 9 -0.000036391 0.000015403 0.000026132 4 8 -0.000030380 0.000016716 0.000021834 5 7 -0.000005875 -0.000127724 -0.000021425 6 7 -0.000005648 0.000072136 -0.000099492 7 7 -0.000037391 -0.000046863 0.000034397 8 7 0.000110122 -0.000005719 0.000004245 9 7 -0.000009823 0.000037005 0.000116747 10 6 0.000149625 0.000012499 0.000076347 11 6 -0.000030469 0.000095388 -0.000025546 12 6 -0.000025482 0.000134778 0.000049901 13 6 0.000105499 -0.000088531 0.000079488 14 6 -0.000057038 -0.000050040 0.000003590 15 6 0.000010375 0.000002723 -0.000025173 16 6 -0.000135433 -0.000049052 -0.000032282 17 6 -0.000040459 -0.000096077 0.000028168 18 6 -0.000045001 0.000096120 -0.000021824 19 6 0.000018179 -0.000074013 -0.000260095 20 6 -0.000045643 0.000023930 0.000007808 21 6 -0.000022731 -0.000005293 0.000107685 22 6 -0.000102069 0.000051053 0.000022251 23 6 -0.000007255 0.000034013 0.000096812 24 6 0.000042755 -0.000004662 -0.000071315 25 6 0.000105846 -0.000047061 -0.000022183 26 6 0.000047269 0.000037096 0.000003550 27 6 -0.000016917 0.000005029 0.000008624 28 6 0.000079020 -0.000035159 -0.000081795 29 6 -0.000047592 0.000030210 0.000049831 30 6 -0.000009394 0.000011161 -0.000004362 31 6 0.000013009 -0.000040163 -0.000073673 32 1 0.000008447 -0.000003620 0.000010392 33 1 -0.000003997 -0.000030981 0.000007410 34 1 -0.000041773 0.000014794 -0.000070732 35 1 0.000014052 -0.000065956 0.000007294 36 1 -0.000013910 -0.000017150 0.000004071 37 1 0.000007722 -0.000011668 0.000010679 38 1 -0.000027063 0.000009583 0.000007120 39 1 0.000013595 -0.000004622 -0.000026627 40 1 0.000014967 -0.000010072 0.000004673 41 1 -0.000009145 -0.000003831 0.000006593 42 1 0.000004294 -0.000000117 -0.000008382 43 1 0.000003373 0.000000277 -0.000001762 44 1 0.000001627 -0.000049895 0.000027276 45 1 -0.000037792 0.000018902 -0.000028388 46 1 -0.000000778 0.000006259 0.000008208 47 1 0.000023684 0.000025606 -0.000004568 48 1 -0.000002017 0.000002788 -0.000029838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260095 RMS 0.000053798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228530 RMS 0.000035476 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.76D-06 DEPred=-1.05D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.9743D-01 8.9104D-02 Trust test= 9.28D-01 RLast= 2.97D-02 DXMaxT set to 3.55D-01 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00302 0.00506 0.00757 0.00851 Eigenvalues --- 0.01089 0.01115 0.01283 0.01498 0.01604 Eigenvalues --- 0.01659 0.01780 0.01811 0.01982 0.02034 Eigenvalues --- 0.02125 0.02129 0.02177 0.02183 0.02212 Eigenvalues --- 0.02213 0.02214 0.02226 0.02238 0.02243 Eigenvalues --- 0.02245 0.02262 0.02263 0.02273 0.02282 Eigenvalues --- 0.02297 0.02302 0.02388 0.02459 0.02496 Eigenvalues --- 0.02556 0.02836 0.03379 0.04425 0.04652 Eigenvalues --- 0.05091 0.05405 0.05490 0.05586 0.05611 Eigenvalues --- 0.05878 0.06870 0.08018 0.09578 0.12728 Eigenvalues --- 0.15701 0.15927 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16059 0.16302 0.17577 Eigenvalues --- 0.18629 0.19009 0.20774 0.21989 0.22015 Eigenvalues --- 0.22368 0.22879 0.23028 0.23546 0.23661 Eigenvalues --- 0.23780 0.24092 0.24558 0.24903 0.24991 Eigenvalues --- 0.24999 0.24999 0.25138 0.25163 0.25251 Eigenvalues --- 0.26404 0.27738 0.28972 0.29443 0.29952 Eigenvalues --- 0.30618 0.31898 0.32990 0.34563 0.34644 Eigenvalues --- 0.34695 0.34713 0.34937 0.35015 0.35311 Eigenvalues --- 0.35466 0.35531 0.35535 0.35577 0.35619 Eigenvalues --- 0.35649 0.35830 0.35921 0.36026 0.36125 Eigenvalues --- 0.38329 0.39466 0.40366 0.42172 0.42791 Eigenvalues --- 0.43412 0.43466 0.44008 0.46064 0.46671 Eigenvalues --- 0.46945 0.47081 0.47205 0.47296 0.47436 Eigenvalues --- 0.48210 0.48532 0.48605 0.50410 0.52205 Eigenvalues --- 0.52564 0.53227 0.54060 0.55979 0.60017 Eigenvalues --- 0.63909 0.65023 1.29905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.26174831D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22738 -0.26470 0.15057 -0.02750 -0.02557 RFO-DIIS coefs: -0.06109 0.00091 Iteration 1 RMS(Cart)= 0.00410629 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27949 0.00001 -0.00019 0.00002 -0.00017 3.27932 R2 3.24807 -0.00002 0.00001 0.00003 0.00004 3.24811 R3 2.56527 0.00001 -0.00002 0.00014 0.00012 2.56539 R4 2.54246 -0.00005 0.00010 -0.00030 -0.00020 2.54226 R5 2.65770 -0.00009 0.00007 -0.00044 -0.00037 2.65733 R6 1.84555 -0.00006 0.00017 -0.00025 -0.00007 1.84548 R7 2.55564 0.00002 -0.00006 0.00007 0.00001 2.55565 R8 2.54000 0.00002 -0.00005 0.00011 0.00006 2.54006 R9 2.73679 0.00005 0.00005 -0.00024 -0.00019 2.73660 R10 2.48957 0.00002 0.00002 0.00005 0.00007 2.48963 R11 2.56698 0.00001 -0.00002 -0.00005 -0.00007 2.56691 R12 2.49196 0.00005 0.00002 -0.00003 -0.00001 2.49196 R13 2.45692 0.00005 0.00010 -0.00001 0.00009 2.45701 R14 2.61085 0.00003 0.00001 -0.00003 -0.00002 2.61084 R15 2.18678 0.00005 -0.00000 -0.00003 -0.00003 2.18675 R16 2.04268 0.00001 -0.00001 0.00004 0.00004 2.04272 R17 2.04168 -0.00001 0.00000 0.00002 0.00002 2.04170 R18 2.93232 0.00008 -0.00004 0.00008 0.00004 2.93236 R19 2.05955 -0.00004 0.00004 -0.00003 0.00001 2.05956 R20 2.05862 -0.00003 -0.00001 0.00004 0.00003 2.05865 R21 2.95380 0.00008 0.00029 -0.00012 0.00017 2.95397 R22 2.88243 0.00009 -0.00013 0.00033 0.00020 2.88263 R23 2.90102 0.00000 0.00002 -0.00001 0.00001 2.90103 R24 2.84748 0.00006 0.00020 -0.00004 0.00016 2.84764 R25 2.06349 -0.00005 -0.00002 -0.00001 -0.00003 2.06346 R26 2.06209 -0.00000 0.00000 -0.00001 -0.00001 2.06208 R27 2.06354 -0.00003 0.00001 -0.00005 -0.00003 2.06351 R28 2.06207 0.00003 -0.00001 0.00006 0.00006 2.06213 R29 2.57676 -0.00000 -0.00003 0.00003 -0.00000 2.57676 R30 2.03945 0.00001 -0.00001 0.00002 0.00002 2.03946 R31 2.78480 -0.00001 0.00001 -0.00006 -0.00005 2.78474 R32 2.71050 -0.00007 0.00002 -0.00004 -0.00001 2.71049 R33 2.64343 0.00008 -0.00001 0.00005 0.00003 2.64347 R34 2.64182 0.00012 -0.00003 0.00009 0.00006 2.64188 R35 2.61470 -0.00007 0.00002 -0.00012 -0.00011 2.61459 R36 2.04841 -0.00001 -0.00000 0.00003 0.00002 2.04843 R37 2.64174 0.00012 -0.00003 0.00014 0.00011 2.64185 R38 2.04782 0.00001 -0.00001 0.00004 0.00004 2.04785 R39 2.64029 0.00005 -0.00002 0.00003 0.00001 2.64030 R40 2.61649 -0.00007 0.00003 -0.00011 -0.00009 2.61640 R41 2.04797 0.00002 -0.00001 0.00006 0.00005 2.04802 R42 2.04626 -0.00000 0.00000 0.00001 0.00001 2.04628 R43 2.63139 0.00001 -0.00004 -0.00000 -0.00004 2.63135 R44 2.63170 0.00004 0.00001 0.00007 0.00008 2.63178 R45 2.61481 0.00004 -0.00002 0.00012 0.00010 2.61491 R46 2.04331 -0.00000 0.00001 -0.00003 -0.00002 2.04330 R47 2.61348 0.00002 -0.00003 0.00003 -0.00000 2.61347 R48 2.62504 -0.00003 0.00004 -0.00003 0.00001 2.62505 R49 2.04675 0.00001 -0.00001 0.00001 -0.00000 2.04675 R50 2.61182 -0.00001 -0.00001 -0.00007 -0.00008 2.61175 R51 2.04725 -0.00000 0.00000 0.00001 0.00001 2.04727 A1 1.56195 0.00006 0.00013 0.00010 0.00022 1.56218 A2 1.86521 -0.00007 -0.00006 -0.00021 -0.00027 1.86494 A3 1.90984 -0.00006 0.00011 -0.00037 -0.00026 1.90957 A4 2.11081 0.00005 0.00018 0.00039 0.00057 2.11138 A5 2.26211 0.00001 -0.00028 0.00001 -0.00026 2.26184 A6 1.79070 0.00011 -0.00018 0.00066 0.00048 1.79118 A7 1.78765 0.00007 -0.00015 0.00056 0.00041 1.78806 A8 1.96107 -0.00003 0.00017 -0.00013 0.00004 1.96111 A9 2.00727 -0.00011 0.00020 -0.00075 -0.00055 2.00673 A10 2.12436 0.00005 -0.00012 0.00036 0.00024 2.12460 A11 2.15153 0.00006 -0.00008 0.00039 0.00031 2.15183 A12 1.92932 -0.00001 0.00003 -0.00010 -0.00008 1.92924 A13 2.14587 -0.00002 0.00006 -0.00009 -0.00003 2.14584 A14 2.20796 0.00003 -0.00008 0.00020 0.00011 2.20807 A15 1.96765 -0.00004 0.00014 -0.00026 -0.00011 1.96754 A16 1.89907 0.00003 -0.00029 0.00023 -0.00006 1.89901 A17 1.85518 0.00003 0.00006 0.00034 0.00040 1.85558 A18 1.92616 0.00001 -0.00000 -0.00023 -0.00023 1.92593 A19 1.91601 -0.00000 0.00002 0.00008 0.00011 1.91612 A20 1.89737 -0.00002 0.00007 -0.00014 -0.00008 1.89729 A21 1.91610 0.00001 0.00009 0.00009 0.00018 1.91628 A22 1.92487 -0.00004 0.00065 -0.00066 -0.00000 1.92486 A23 1.86887 -0.00000 -0.00040 0.00020 -0.00020 1.86867 A24 1.91216 0.00003 0.00011 0.00012 0.00022 1.91238 A25 1.91371 -0.00001 -0.00025 0.00010 -0.00016 1.91356 A26 1.92774 0.00001 -0.00021 0.00016 -0.00005 1.92769 A27 1.94746 -0.00006 0.00011 -0.00038 -0.00027 1.94719 A28 1.93340 -0.00002 0.00097 -0.00065 0.00032 1.93372 A29 1.88208 0.00004 -0.00041 0.00031 -0.00010 1.88198 A30 1.90772 0.00008 -0.00010 0.00015 0.00005 1.90776 A31 1.90208 -0.00001 -0.00026 0.00018 -0.00008 1.90199 A32 1.88984 -0.00002 -0.00034 0.00043 0.00009 1.88993 A33 1.92295 -0.00001 0.00002 -0.00027 -0.00026 1.92269 A34 1.92682 -0.00001 0.00001 0.00007 0.00008 1.92690 A35 1.93340 0.00001 0.00001 0.00014 0.00015 1.93355 A36 1.89633 0.00001 -0.00003 0.00005 0.00002 1.89636 A37 1.89500 0.00000 -0.00001 -0.00006 -0.00007 1.89493 A38 1.88839 -0.00000 -0.00000 0.00008 0.00008 1.88848 A39 1.98318 -0.00003 -0.00017 0.00001 -0.00016 1.98301 A40 2.13971 0.00008 0.00004 0.00055 0.00059 2.14030 A41 2.15988 -0.00005 0.00010 -0.00048 -0.00039 2.15949 A42 1.92847 -0.00006 -0.00001 -0.00023 -0.00024 1.92823 A43 2.10999 0.00002 -0.00005 0.00015 0.00010 2.11009 A44 2.24449 0.00003 0.00005 0.00010 0.00015 2.24465 A45 1.99004 0.00006 -0.00012 0.00024 0.00013 1.99016 A46 2.08634 -0.00004 0.00008 -0.00020 -0.00012 2.08623 A47 2.20673 -0.00002 0.00003 -0.00005 -0.00002 2.20672 A48 2.11278 -0.00001 -0.00003 0.00004 0.00000 2.11278 A49 2.09406 -0.00004 0.00005 -0.00013 -0.00008 2.09398 A50 2.07635 0.00004 -0.00002 0.00010 0.00007 2.07642 A51 2.10781 -0.00003 0.00002 -0.00008 -0.00006 2.10774 A52 2.09754 0.00003 -0.00001 0.00005 0.00005 2.09759 A53 2.07770 0.00000 -0.00001 0.00003 0.00002 2.07772 A54 2.08994 -0.00002 0.00000 0.00002 0.00002 2.08996 A55 2.09996 -0.00002 -0.00000 -0.00001 -0.00001 2.09995 A56 2.09325 0.00004 -0.00000 -0.00001 -0.00001 2.09324 A57 2.09333 0.00002 -0.00001 0.00013 0.00012 2.09345 A58 2.09526 -0.00008 0.00002 -0.00014 -0.00011 2.09515 A59 2.09459 0.00006 -0.00001 0.00001 -0.00000 2.09458 A60 2.09044 -0.00005 0.00001 -0.00000 0.00001 2.09045 A61 2.09309 0.00004 -0.00000 -0.00001 -0.00001 2.09307 A62 2.09966 0.00000 -0.00001 0.00001 0.00001 2.09966 A63 2.10721 -0.00000 0.00000 -0.00005 -0.00004 2.10717 A64 2.08336 0.00002 0.00004 0.00001 0.00005 2.08341 A65 2.09259 -0.00002 -0.00005 0.00004 -0.00001 2.09258 A66 2.10551 -0.00001 -0.00010 0.00005 -0.00005 2.10546 A67 2.13529 0.00005 0.00005 0.00003 0.00008 2.13537 A68 2.04226 -0.00004 0.00004 -0.00007 -0.00003 2.04223 A69 2.09173 0.00002 -0.00004 0.00007 0.00003 2.09176 A70 2.09030 -0.00002 0.00002 -0.00019 -0.00017 2.09013 A71 2.10115 0.00000 0.00002 0.00012 0.00015 2.10130 A72 2.06870 0.00001 -0.00004 0.00013 0.00008 2.06878 A73 2.07439 0.00001 -0.00001 -0.00001 -0.00001 2.07438 A74 2.14010 -0.00002 0.00005 -0.00012 -0.00007 2.14003 A75 2.06176 0.00002 -0.00004 0.00009 0.00006 2.06182 A76 2.09875 -0.00001 0.00006 -0.00016 -0.00010 2.09866 A77 2.12267 -0.00000 -0.00003 0.00007 0.00004 2.12271 A78 2.07918 -0.00001 0.00001 -0.00004 -0.00002 2.07916 A79 2.12291 -0.00000 -0.00002 0.00008 0.00006 2.12297 A80 2.08110 0.00001 0.00001 -0.00005 -0.00004 2.08106 A81 2.07835 0.00001 0.00000 0.00003 0.00003 2.07838 A82 2.05350 -0.00004 0.00003 -0.00010 -0.00007 2.05343 A83 2.15133 0.00003 -0.00003 0.00007 0.00003 2.15137 A84 3.14348 -0.00023 0.00183 -0.01066 -0.00883 3.13464 A85 3.14368 -0.00008 0.00028 -0.00323 -0.00295 3.14073 D1 0.00123 -0.00006 0.00076 -0.00222 -0.00146 -0.00023 D2 3.11306 -0.00002 -0.00062 0.00039 -0.00023 3.11283 D3 0.00576 0.00006 -0.00055 0.00212 0.00156 0.00732 D4 -3.11457 0.00002 -0.00027 0.00107 0.00079 -3.11378 D5 1.25281 0.00003 0.00178 -0.00004 0.00174 1.25455 D6 -0.85581 0.00002 0.00117 0.00018 0.00135 -0.85446 D7 -2.95399 0.00002 0.00129 0.00024 0.00153 -2.95245 D8 0.00174 -0.00000 -0.00018 -0.00014 -0.00032 0.00142 D9 3.11460 0.00001 0.00037 0.00076 0.00114 3.11574 D10 -0.00262 0.00000 0.00007 0.00021 0.00028 -0.00234 D11 -3.13541 -0.00000 0.00007 -0.00056 -0.00049 -3.13590 D12 -3.11223 -0.00001 -0.00056 -0.00080 -0.00135 -3.11358 D13 0.03817 -0.00002 -0.00055 -0.00157 -0.00212 0.03604 D14 -1.57120 0.00001 0.00032 0.00046 0.00078 -1.57042 D15 2.56924 0.00001 0.00044 0.00076 0.00120 2.57043 D16 0.52872 0.00000 0.00047 0.00063 0.00110 0.52982 D17 1.53522 0.00003 0.00101 0.00155 0.00256 1.53778 D18 -0.60753 0.00002 0.00112 0.00185 0.00298 -0.60455 D19 -2.64805 0.00002 0.00116 0.00173 0.00289 -2.64516 D20 -0.00035 0.00000 0.00024 0.00002 0.00026 -0.00009 D21 3.13421 -0.00000 0.00004 -0.00000 0.00004 3.13425 D22 -0.00115 0.00000 -0.00020 0.00010 -0.00010 -0.00125 D23 -3.13559 0.00000 0.00000 0.00012 0.00012 -3.13547 D24 0.00222 -0.00000 0.00007 -0.00018 -0.00011 0.00211 D25 3.13462 0.00000 0.00007 0.00063 0.00069 3.13531 D26 -0.00786 0.00004 -0.00075 0.00168 0.00093 -0.00693 D27 -3.11930 0.00000 0.00066 -0.00098 -0.00033 -3.11963 D28 0.01259 0.00001 0.00031 0.00002 0.00032 0.01292 D29 -3.14118 -0.00001 0.00032 -0.00064 -0.00032 -3.14150 D30 0.91545 0.00000 0.00026 0.00176 0.00202 0.91747 D31 3.03172 -0.00002 0.00120 0.00107 0.00227 3.03399 D32 -1.13315 0.00001 0.00085 0.00140 0.00225 -1.13090 D33 3.04297 0.00002 -0.00002 0.00171 0.00170 3.04467 D34 -1.12394 0.00000 0.00092 0.00103 0.00195 -1.12199 D35 0.99438 0.00003 0.00057 0.00136 0.00192 0.99630 D36 -1.14917 -0.00000 0.00008 0.00144 0.00152 -1.14765 D37 0.96710 -0.00003 0.00101 0.00076 0.00177 0.96887 D38 3.08542 -0.00000 0.00066 0.00109 0.00175 3.08717 D39 -1.05196 -0.00001 0.00100 0.00009 0.00109 -1.05087 D40 1.07778 0.00003 0.00162 -0.00043 0.00119 1.07897 D41 -3.14025 0.00002 0.00152 -0.00010 0.00142 -3.13882 D42 3.12025 -0.00002 0.00040 0.00033 0.00073 3.12098 D43 -1.03320 0.00002 0.00102 -0.00020 0.00082 -1.03237 D44 1.03196 0.00001 0.00092 0.00013 0.00106 1.03302 D45 1.01040 -0.00003 0.00078 0.00004 0.00081 1.01122 D46 3.14015 0.00001 0.00140 -0.00049 0.00091 3.14106 D47 -1.07788 -0.00000 0.00130 -0.00016 0.00114 -1.07674 D48 -0.01234 -0.00001 0.00257 -0.00073 0.00184 -0.01050 D49 -3.13668 -0.00002 0.00296 -0.00125 0.00170 -3.13498 D50 2.06559 -0.00000 0.00231 -0.00045 0.00186 2.06745 D51 -1.05875 -0.00001 0.00270 -0.00098 0.00172 -1.05703 D52 -2.10868 0.00003 0.00214 -0.00014 0.00200 -2.10668 D53 1.05017 0.00002 0.00253 -0.00067 0.00186 1.05203 D54 1.00130 -0.00000 0.00051 -0.00065 -0.00014 1.00116 D55 3.09590 -0.00001 0.00049 -0.00072 -0.00023 3.09567 D56 -1.09586 -0.00001 0.00050 -0.00048 0.00002 -1.09584 D57 -1.14317 0.00001 -0.00072 0.00033 -0.00040 -1.14357 D58 0.95142 0.00001 -0.00074 0.00026 -0.00049 0.95093 D59 3.04285 0.00001 -0.00073 0.00050 -0.00023 3.04261 D60 3.07773 0.00000 -0.00010 -0.00038 -0.00048 3.07725 D61 -1.11086 -0.00000 -0.00012 -0.00045 -0.00057 -1.11143 D62 0.98056 0.00000 -0.00011 -0.00021 -0.00032 0.98025 D63 2.39069 -0.00000 -0.00098 -0.00332 -0.00431 2.38639 D64 -0.78369 0.00003 -0.00251 -0.00044 -0.00295 -0.78664 D65 -1.73966 -0.00005 -0.00027 -0.00413 -0.00440 -1.74406 D66 1.36914 -0.00001 -0.00180 -0.00125 -0.00305 1.36609 D67 0.33026 -0.00003 -0.00084 -0.00358 -0.00443 0.32583 D68 -2.84413 0.00001 -0.00237 -0.00070 -0.00307 -2.84720 D69 -0.01141 -0.00005 0.00027 -0.00168 -0.00141 -0.01282 D70 -3.13983 -0.00004 0.00025 -0.00096 -0.00071 -3.14054 D71 3.10683 -0.00001 -0.00004 -0.00052 -0.00056 3.10627 D72 -0.02158 0.00001 -0.00005 0.00019 0.00014 -0.02145 D73 2.84331 0.00002 0.00002 0.00099 0.00101 2.84432 D74 -0.30051 0.00002 0.00002 0.00092 0.00094 -0.29956 D75 -0.31211 -0.00000 0.00004 0.00024 0.00028 -0.31184 D76 2.82725 -0.00000 0.00003 0.00018 0.00021 2.82747 D77 3.12858 -0.00000 0.00005 -0.00015 -0.00009 3.12849 D78 -0.03120 0.00000 0.00004 -0.00015 -0.00010 -0.03131 D79 -0.01081 -0.00000 0.00006 -0.00008 -0.00003 -0.01084 D80 3.11259 0.00000 0.00005 -0.00009 -0.00004 3.11255 D81 -3.13173 0.00000 -0.00005 0.00013 0.00008 -3.13165 D82 0.00252 -0.00000 -0.00008 0.00018 0.00010 0.00262 D83 0.00769 -0.00000 -0.00005 0.00007 0.00001 0.00770 D84 -3.14125 -0.00000 -0.00008 0.00011 0.00003 -3.14121 D85 0.00654 -0.00000 -0.00002 -0.00001 -0.00003 0.00652 D86 3.13893 0.00000 -0.00002 0.00008 0.00006 3.13899 D87 -3.11706 -0.00000 -0.00001 -0.00001 -0.00002 -3.11708 D88 0.01533 -0.00000 -0.00001 0.00008 0.00007 0.01540 D89 3.13917 0.00001 -0.00003 0.00029 0.00026 3.13942 D90 0.00095 0.00000 -0.00002 0.00012 0.00010 0.00105 D91 0.00674 0.00000 -0.00003 0.00020 0.00016 0.00691 D92 -3.13147 -0.00000 -0.00002 0.00003 0.00001 -3.13146 D93 3.14095 -0.00001 0.00004 -0.00031 -0.00027 3.14068 D94 0.00236 -0.00000 0.00004 -0.00023 -0.00020 0.00216 D95 -0.00403 -0.00000 0.00003 -0.00014 -0.00011 -0.00414 D96 3.14057 0.00000 0.00003 -0.00007 -0.00004 3.14052 D97 -0.00036 0.00000 0.00001 0.00005 0.00006 -0.00030 D98 -3.13457 0.00000 0.00004 -0.00000 0.00004 -3.13453 D99 3.13822 -0.00000 0.00001 -0.00003 -0.00002 3.13821 D100 0.00401 -0.00000 0.00004 -0.00007 -0.00004 0.00397 D101 -3.12561 -0.00000 0.00009 -0.00029 -0.00021 -3.12582 D102 0.01449 -0.00000 0.00023 -0.00047 -0.00024 0.01426 D103 -0.00038 0.00001 -0.00028 0.00021 -0.00007 -0.00045 D104 3.13972 0.00001 -0.00013 0.00003 -0.00010 3.13962 D105 -0.01344 0.00001 0.00025 0.00018 0.00043 -0.01301 D106 3.12544 -0.00000 -0.00009 0.00018 0.00009 3.12554 D107 -3.13837 0.00000 0.00063 -0.00033 0.00030 -3.13808 D108 0.00051 -0.00001 0.00029 -0.00033 -0.00004 0.00047 D109 3.14147 -0.00000 0.00010 -0.00007 0.00003 3.14150 D110 0.00003 0.00000 0.00009 0.00010 0.00019 0.00022 D111 0.00137 -0.00000 -0.00005 0.00011 0.00006 0.00143 D112 -3.14006 0.00000 -0.00006 0.00028 0.00022 -3.13984 D113 -3.14122 -0.00000 0.00010 -0.00013 -0.00002 -3.14125 D114 -0.00008 0.00000 -0.00002 0.00008 0.00006 -0.00002 D115 0.00021 -0.00001 0.00011 -0.00030 -0.00018 0.00003 D116 3.14135 -0.00000 -0.00001 -0.00009 -0.00010 3.14125 D117 -0.00009 0.00000 -0.00011 0.00018 0.00007 -0.00002 D118 -3.14107 0.00000 -0.00021 0.00025 0.00004 -3.14103 D119 -3.14122 -0.00000 0.00001 -0.00003 -0.00002 -3.14124 D120 0.00099 -0.00000 -0.00008 0.00004 -0.00005 0.00094 D121 3.13864 -0.00001 -0.00043 0.00014 -0.00029 3.13835 D122 -0.00028 0.00001 -0.00009 0.00014 0.00004 -0.00024 D123 -0.00355 -0.00001 -0.00033 0.00007 -0.00026 -0.00382 D124 3.14071 0.00001 0.00000 0.00007 0.00007 3.14078 Item Value Threshold Converged? Maximum Force 0.000229 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.019077 0.000006 NO RMS Displacement 0.004106 0.000004 NO Predicted change in Energy=-2.117557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976871 7.923377 6.669800 2 9 0 -1.995984 10.818950 2.824065 3 9 0 2.356981 9.386296 -0.063671 4 8 0 1.086332 8.421782 4.460400 5 7 0 1.127092 11.193413 5.091264 6 7 0 2.133798 10.917181 5.951030 7 7 0 2.716591 12.604880 4.571126 8 7 0 -0.489961 7.382176 6.490308 9 7 0 3.762439 4.257225 12.001388 10 6 0 3.059206 11.786646 5.599827 11 6 0 1.496394 12.198864 4.279230 12 6 0 -0.102158 10.428156 5.112448 13 6 0 -0.055154 9.192036 4.175597 14 6 0 -1.348846 8.336823 4.371787 15 6 0 -1.363412 7.114448 3.443187 16 6 0 -1.475044 7.877891 5.801551 17 6 0 -2.193309 7.227122 8.032009 18 6 0 -0.873253 7.013399 7.765415 19 6 0 2.984067 4.723232 11.283032 20 6 0 0.122040 6.431831 8.683422 21 6 0 -0.114503 6.372929 10.060881 22 6 0 0.817490 5.811623 10.915644 23 6 0 2.013733 5.303640 10.400492 24 6 0 2.265186 5.364953 9.027488 25 6 0 1.324170 5.925417 8.180541 26 6 0 0.065137 9.651643 2.726042 27 6 0 1.173461 9.300131 1.959899 28 6 0 1.274901 9.741573 0.652381 29 6 0 0.309642 10.531891 0.055444 30 6 0 -0.801214 10.890212 0.808601 31 6 0 -0.899894 10.447881 2.114258 32 1 0 4.012670 11.837941 6.106533 33 1 0 0.852574 12.599207 3.509468 34 1 0 0.927206 7.987008 5.320268 35 1 0 -2.207025 8.970338 4.138317 36 1 0 -2.743938 7.000111 8.932024 37 1 0 -1.027989 6.784063 10.475045 38 1 0 0.627839 5.771942 11.981859 39 1 0 3.193440 4.971624 8.629759 40 1 0 1.514153 5.968023 7.115346 41 1 0 1.950689 8.684585 2.391356 42 1 0 0.428349 10.856134 -0.971134 43 1 0 -1.591517 11.506859 0.397684 44 1 0 -0.928291 11.082678 4.835089 45 1 0 -0.243547 10.104616 6.143032 46 1 0 -0.477783 6.500675 3.615458 47 1 0 -2.251236 6.506279 3.628343 48 1 0 -1.374008 7.423304 2.396629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912857 0.000000 3 F 8.713767 5.416624 0.000000 4 O 4.651825 4.233755 4.797088 0.000000 5 N 5.479728 3.877372 5.599254 2.842814 0.000000 6 N 5.966441 5.180989 6.210479 3.089689 1.352390 7 N 7.663968 5.333866 5.654197 4.490915 2.188444 8 N 2.551439 5.246033 7.421335 2.772365 4.370093 9 N 9.342634 12.666449 13.185156 9.020620 10.139309 10 C 7.245958 5.847754 6.191123 4.063599 2.084137 11 C 6.633605 4.027203 5.245182 3.803594 1.344141 12 C 4.118646 2.995996 5.824520 2.421408 1.448144 13 C 4.045612 2.870593 4.881344 1.406200 2.498332 14 C 2.846448 2.995862 5.874337 2.438270 3.848119 15 C 3.697114 3.808779 5.594700 2.957211 5.055366 16 C 1.735341 4.217420 7.166626 2.941964 4.274144 17 C 1.718824 6.329522 9.534527 4.993961 5.950169 18 C 2.540402 6.337167 8.795433 4.092266 5.350232 19 C 8.188749 11.554774 12.283528 7.989303 9.146015 20 C 3.985302 7.620033 9.499235 4.766936 6.048669 21 C 4.700688 8.699343 10.848740 6.083189 7.033898 22 C 6.073209 9.922832 11.648762 6.968168 7.936177 23 C 6.759232 10.193072 11.237642 6.772561 7.978939 24 C 6.291533 9.294412 9.941266 5.620692 7.124609 25 C 4.977262 7.978842 9.000633 4.486407 6.110176 26 C 5.271996 2.370745 3.620146 2.358686 3.016467 27 C 6.426809 3.619251 2.345843 2.651715 3.659523 28 C 7.588988 4.071319 1.345307 4.034652 4.672618 29 C 7.832958 3.614357 2.349080 4.945650 5.144445 30 C 6.920206 2.344067 3.605110 4.794958 4.706537 31 C 5.607131 1.357546 4.059258 3.681652 3.677914 32 H 8.030863 6.922199 6.842753 4.789921 3.126139 33 H 6.820244 3.428319 5.035212 4.290664 2.133939 34 H 4.131235 4.774512 5.743610 0.976587 3.220781 35 H 2.845558 2.277974 6.217706 3.354229 4.119042 36 H 2.454452 7.242246 10.613000 6.057024 6.878960 37 H 4.424485 8.703725 11.370759 6.582434 7.285043 38 H 6.770567 10.780627 12.694418 7.987753 8.781907 39 H 7.115267 9.737938 9.785945 5.807499 7.449926 40 H 4.918457 7.366658 7.995826 3.640426 5.617066 41 H 6.570036 4.507658 2.585465 2.257680 3.776510 42 H 8.864562 4.503588 2.589119 5.988370 6.111846 43 H 7.355269 2.554239 4.505583 5.761445 5.433118 44 H 4.188559 2.292103 6.137473 3.358492 2.074244 45 H 3.536431 3.820582 6.767709 2.726126 2.042143 46 H 4.195060 4.645292 5.467969 2.617448 5.174496 47 H 3.432954 4.394446 6.569713 3.937109 5.960072 48 H 4.591213 3.478501 4.881259 3.362942 5.265954 6 7 8 9 10 6 N 0.000000 7 N 2.256571 0.000000 8 N 4.435222 6.421983 0.000000 9 N 9.144087 11.224346 7.630218 0.000000 10 C 1.317457 1.358351 5.726159 9.907912 0.000000 11 C 2.200889 1.318686 5.659943 11.306473 2.087170 12 C 2.437594 3.602291 3.365544 10.023623 3.475234 13 C 3.304512 4.414354 2.970276 10.008467 4.296472 14 C 4.613140 5.897781 2.477330 10.048839 5.730644 15 C 5.742868 6.932786 3.181123 10.376941 6.785285 16 C 4.720527 6.436473 1.300196 8.886982 5.989866 17 C 6.055647 8.062575 2.302668 7.749012 7.368425 18 C 5.251082 7.372592 1.381596 6.857813 6.552701 19 C 8.216946 10.355751 6.489149 1.157179 9.066216 20 C 5.624189 7.858067 2.467276 5.384266 6.841751 21 C 6.526557 8.774378 3.729415 4.824154 7.699465 22 C 7.242014 9.487245 4.874388 3.502531 8.305666 23 C 7.164075 9.369292 5.087075 2.591491 8.134419 24 C 6.348943 8.513487 4.254092 3.508977 7.322395 25 C 5.526655 7.718933 2.875779 4.829793 6.635091 26 C 4.035033 4.376774 4.430385 11.349090 4.667047 27 C 4.412055 4.485657 5.193277 11.531055 4.794566 28 C 5.495038 5.062959 6.539333 12.847797 5.642986 29 C 6.183359 5.521057 7.208852 13.928347 6.314642 30 C 5.921115 5.428778 6.684683 13.787746 6.217900 31 C 4.913690 4.875224 5.358769 12.562521 5.442055 32 H 2.098128 2.150695 6.346244 9.606206 1.080960 33 H 3.229856 2.145160 6.156721 12.254334 3.146280 34 H 3.231043 5.008778 1.934729 8.160098 4.365871 35 H 5.091058 6.135081 3.316991 10.939645 6.148235 36 H 6.929795 8.958138 3.344901 7.699179 8.227450 37 H 6.895380 9.097255 4.065138 5.626974 8.093130 38 H 8.069218 10.294216 5.830906 3.481446 9.100469 39 H 6.606669 8.658319 4.894431 3.493138 7.459426 40 H 5.121890 7.208799 2.531200 5.644026 6.208089 41 H 4.205864 4.550463 4.945144 10.734835 4.598465 42 H 7.129421 6.245864 8.281594 14.931447 7.138963 43 H 6.713073 6.097792 7.439523 14.692447 6.983538 44 H 3.263296 3.958780 4.077450 10.951969 4.120744 45 H 2.519701 4.181462 2.755540 9.195665 3.745995 46 H 5.637444 6.955476 3.006984 9.661076 6.662545 47 H 6.639236 7.922189 3.472769 10.551323 7.744018 48 H 6.094722 6.950551 4.188250 11.342775 6.996615 11 12 13 14 15 11 C 0.000000 12 C 2.526861 0.000000 13 C 3.385123 1.551738 0.000000 14 C 4.797845 2.544894 1.563176 0.000000 15 C 5.893110 3.918911 2.562096 1.535159 0.000000 16 C 5.460560 2.977169 2.527211 1.506907 2.481368 17 C 7.239853 4.810756 4.827474 3.916858 4.664624 18 C 6.682646 4.392425 4.278147 3.673466 4.351107 19 C 10.351400 8.952489 8.928758 8.921741 9.278020 20 C 7.385420 5.364023 5.288726 4.937884 5.489317 21 C 8.364448 6.397813 6.525907 6.143799 6.775212 22 C 9.235786 7.472296 7.590582 7.341097 7.892484 23 C 9.234804 7.661663 7.625565 7.540054 7.942810 24 C 8.356992 6.824066 6.600863 6.600665 6.885628 25 C 7.389588 5.632252 5.349104 5.240849 5.574892 26 C 3.308961 2.515132 1.525423 2.537041 2.998735 27 C 3.726424 3.583045 2.535842 3.620387 3.662387 28 C 4.386499 4.718038 3.805796 4.763544 4.653072 29 C 4.693352 5.074803 4.347867 5.118567 5.094589 30 C 4.363122 4.384663 3.844095 4.417691 4.638266 31 C 3.673587 3.102566 2.557313 3.123230 3.618381 32 H 3.130646 4.461782 5.222693 6.634231 7.635906 33 H 1.080422 2.862606 3.588385 4.874193 5.915875 34 H 4.375782 2.657440 1.930647 2.490461 3.087350 35 H 4.915135 2.739458 2.163582 1.091935 2.153884 36 H 8.164309 5.772319 5.887079 4.952660 5.660942 37 H 8.607015 6.549354 6.813794 6.305852 7.047602 38 H 10.069270 8.330788 8.549927 8.270374 8.869968 39 H 8.604654 7.280535 6.942968 7.077235 7.228910 40 H 6.845966 5.149452 4.636714 4.618992 4.804105 41 H 4.015048 3.828650 2.732111 3.863932 3.815094 42 H 5.523583 6.121648 5.430638 6.168643 6.057792 43 H 5.008040 5.060710 4.689503 5.089353 5.349803 44 H 2.726527 1.089873 2.184451 2.816245 4.227715 45 H 3.299550 1.089392 2.176947 2.735706 4.181432 46 H 6.066904 4.219856 2.781330 2.168461 1.091207 47 H 6.846452 4.711924 3.512201 2.172075 1.091963 48 H 5.881272 4.245281 2.834169 2.176327 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431943 0.000000 18 C 2.228511 1.363560 0.000000 19 C 7.738358 6.606348 5.700650 0.000000 20 C 3.598187 2.533311 1.473624 4.227112 0.000000 21 C 4.717825 3.027771 2.501013 3.717027 1.398862 22 C 5.973200 4.402714 3.771845 2.452269 2.418909 23 C 6.320490 5.196989 4.266332 1.434328 2.792785 24 C 5.541737 4.933236 3.762977 2.452769 2.418612 25 C 4.160210 3.753552 2.486906 3.718327 1.398021 26 C 3.870027 6.255571 5.765084 10.297158 6.772061 27 C 4.878077 7.245897 6.566750 10.542632 7.385012 28 C 6.127761 8.532869 7.915349 11.879214 8.762483 29 C 6.576213 8.989542 8.557026 12.920983 9.554460 30 C 5.870066 8.217894 7.964430 12.730817 9.096284 31 C 4.531201 6.860466 6.613014 11.485781 7.767041 32 H 6.774217 7.967514 7.064017 8.858513 7.141666 33 H 5.741278 7.654415 7.231377 11.269540 8.083317 34 H 2.452416 4.203401 3.188779 7.101933 3.791790 35 H 2.120279 4.266126 4.331790 9.799607 5.703205 36 H 3.490050 1.079237 2.204680 6.597079 2.932332 37 H 4.820567 2.742753 2.723716 4.582189 2.157903 38 H 6.859544 5.067320 4.644662 2.672071 3.401613 39 H 6.183842 5.870404 4.631839 2.673086 3.401262 40 H 3.782718 4.021302 2.686095 4.591269 2.147547 41 H 4.900595 7.149397 6.296668 9.788875 6.928850 42 H 7.639509 10.054820 9.632657 13.939468 10.624441 43 H 6.510357 8.772755 8.659709 13.617796 9.866390 44 H 3.391703 5.165838 5.014865 9.865347 6.127255 45 H 2.567392 3.955980 3.547433 8.111497 4.480691 46 H 2.769522 4.793399 4.200170 8.598569 5.103801 47 H 2.684515 4.462650 4.389917 9.443617 5.584962 48 H 3.436619 5.698004 5.407647 10.259208 6.537962 21 22 23 24 25 21 C 0.000000 22 C 1.383581 0.000000 23 C 2.405848 1.398007 0.000000 24 C 2.783314 2.420841 1.397187 0.000000 25 C 2.409508 2.783965 2.406302 1.384539 0.000000 26 C 8.036298 9.076418 9.033236 7.932474 6.724692 27 C 8.709378 9.617784 9.376653 8.162616 7.078685 28 C 10.089503 10.999468 10.736238 9.501467 8.440300 29 C 10.843691 11.852543 11.715740 10.536554 9.395002 30 C 10.319016 11.426486 11.451554 10.367323 9.138487 31 C 8.964981 10.094983 10.179102 9.145853 7.886630 32 H 7.908020 8.345851 8.070374 7.313361 6.818172 33 H 9.089707 10.046092 10.102465 9.207521 8.159705 34 H 5.115058 6.004379 5.847194 4.733797 3.548083 35 H 6.797201 8.065812 8.394898 7.543438 6.170937 36 H 2.929437 4.246294 5.260213 5.270121 4.274248 37 H 1.083983 2.132032 3.383679 3.867078 3.396274 38 H 2.145324 1.083677 2.154235 3.402184 3.867616 39 H 3.867073 3.402353 2.153472 1.083768 2.146087 40 H 3.390080 3.866789 3.388683 2.141034 1.082842 41 H 8.272266 9.066506 8.693735 7.426783 6.443616 42 H 11.920535 12.918746 12.753726 11.554197 10.433964 43 H 11.041566 12.201086 12.309912 11.272563 10.011323 44 H 7.081870 8.234374 8.545555 7.776045 6.546982 45 H 5.412178 6.506413 6.802254 6.089189 4.906616 46 H 6.456916 7.446156 7.326475 6.172828 4.941451 47 H 6.779450 7.937529 8.093102 7.131020 5.817511 48 H 7.837754 8.942806 8.946038 7.838930 6.555720 26 27 28 29 30 26 C 0.000000 27 C 1.392451 0.000000 28 C 2.402434 1.383750 0.000000 29 C 2.822537 2.427008 1.382990 0.000000 30 C 2.441556 2.784455 2.377820 1.389115 0.000000 31 C 1.392681 2.374860 2.713980 2.389299 1.382076 32 H 5.638318 5.629934 6.452744 7.213450 7.220785 33 H 3.149912 3.658966 4.062927 4.061878 3.598661 34 H 3.200653 3.616216 4.998856 5.880152 5.636592 35 H 2.760691 4.035090 4.987019 5.043998 4.092582 36 H 7.309975 8.321456 9.603081 10.029531 9.213961 37 H 8.334566 9.147934 10.513558 11.153635 10.504858 38 H 10.051808 10.638867 12.022218 12.845145 12.372573 39 H 8.157373 8.203860 9.490615 10.618463 10.590442 40 H 5.910558 6.147980 7.487780 8.492465 8.328500 41 H 2.145349 1.081266 2.144283 3.400303 3.865602 42 H 3.905360 3.401072 2.143524 1.083091 2.163433 43 H 3.406990 3.867205 3.376012 2.163815 1.083368 44 H 2.735478 3.982657 4.914027 4.967983 4.033088 45 H 3.460678 4.489289 5.708304 6.127586 5.420730 46 H 3.318799 3.647525 4.728123 5.435480 5.220258 47 H 4.009120 4.724179 5.635346 5.960643 5.410396 48 H 2.673040 3.194184 3.928548 4.240181 3.856083 31 32 33 34 35 31 C 0.000000 32 H 6.481034 0.000000 33 H 3.105794 4.160586 0.000000 34 H 4.435391 4.996797 4.955497 0.000000 35 H 2.826400 7.126122 4.788036 3.491039 0.000000 36 H 7.859361 8.777229 8.584223 5.243667 5.210538 37 H 9.129224 8.368622 9.266697 5.642835 6.806178 38 H 11.025784 9.097960 10.883173 7.026587 8.932376 39 H 9.444392 7.360986 9.480351 5.018076 8.082561 40 H 7.134959 6.458810 7.577113 2.764618 5.632385 41 H 3.363305 5.291310 4.216669 3.180040 4.518862 42 H 3.383865 7.994040 4.826393 6.932711 6.050447 43 H 2.132229 8.006714 4.104876 6.554781 4.561263 44 H 2.794047 5.157527 2.688607 3.641627 2.565664 45 H 4.096296 4.595773 3.789475 2.555752 3.026668 46 H 4.244080 7.406485 6.242850 2.662622 3.059884 47 H 4.433374 8.590958 6.838972 3.893284 2.516667 48 H 3.074505 7.891052 5.743348 3.763112 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.317773 0.000000 38 H 4.709434 2.456958 0.000000 39 H 6.281606 4.950806 4.296439 0.000000 40 H 4.743085 4.291385 4.950449 2.471085 0.000000 41 H 8.225406 8.822161 10.109953 7.365336 5.466841 42 H 11.090756 12.235918 13.916495 11.595272 9.511244 43 H 9.719764 11.143409 13.115179 11.548687 9.243965 44 H 6.062079 7.092048 9.038904 8.290547 6.109403 45 H 4.865016 5.514323 7.322791 6.659152 4.598511 46 H 5.800928 6.887450 8.470544 6.399929 4.062111 47 H 5.349361 6.960663 8.866202 7.550750 5.160142 48 H 6.690829 8.111052 9.930308 8.107048 5.720630 41 42 43 44 45 41 H 0.000000 42 H 4.282463 0.000000 43 H 4.948453 2.525265 0.000000 44 H 4.473389 5.966911 4.506702 0.000000 45 H 4.572334 7.185234 6.065668 1.770931 0.000000 46 H 3.487888 6.389673 6.054449 4.762899 4.408161 47 H 4.891965 6.874344 5.989841 4.914250 4.827267 48 H 3.555906 5.135624 4.551759 4.419929 4.743723 46 47 48 46 H 0.000000 47 H 1.773508 0.000000 48 H 1.772007 1.768498 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724165 0.0654322 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.3973356767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.005880 0.000697 0.000434 Rot= 1.000000 0.000007 -0.000044 0.000148 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2450 1407. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453426 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037632 -0.000021966 0.000018882 2 9 -0.000003766 -0.000029428 -0.000024395 3 9 0.000026615 -0.000009731 -0.000006904 4 8 0.000008765 -0.000070441 0.000158833 5 7 0.000181648 0.000050642 0.000032887 6 7 -0.000011651 -0.000095192 0.000042403 7 7 0.000029145 0.000076981 -0.000082213 8 7 0.000121733 0.000005106 -0.000054287 9 7 0.000185565 -0.000149796 -0.000142516 10 6 -0.000142287 -0.000023049 -0.000010286 11 6 0.000047691 0.000053214 -0.000012723 12 6 -0.000062315 0.000028102 0.000048870 13 6 0.000009449 0.000014800 -0.000006924 14 6 -0.000110702 -0.000025532 -0.000032378 15 6 0.000037067 -0.000002729 -0.000013039 16 6 -0.000001413 0.000065069 0.000031122 17 6 -0.000004637 0.000045416 -0.000002120 18 6 -0.000027541 0.000001380 -0.000063161 19 6 -0.000369150 0.000285220 0.000328893 20 6 -0.000025088 0.000001270 -0.000011591 21 6 -0.000012018 0.000013777 0.000060149 22 6 -0.000029016 -0.000011065 0.000123522 23 6 0.000175311 -0.000121774 -0.000246830 24 6 0.000014527 -0.000006747 -0.000046784 25 6 0.000074288 -0.000015810 -0.000043095 26 6 -0.000022703 0.000046226 0.000005836 27 6 -0.000019741 0.000009308 -0.000018398 28 6 0.000016413 -0.000007198 0.000000297 29 6 -0.000051931 0.000017200 0.000036633 30 6 -0.000005274 0.000017350 -0.000025628 31 6 -0.000000393 -0.000050068 -0.000016513 32 1 -0.000013010 -0.000008925 -0.000003215 33 1 0.000008059 -0.000001692 0.000030280 34 1 0.000012846 -0.000010112 -0.000044136 35 1 -0.000005690 -0.000037581 0.000014382 36 1 -0.000007744 0.000004085 0.000001665 37 1 0.000017307 -0.000016504 0.000007053 38 1 -0.000019487 0.000004488 -0.000004592 39 1 -0.000004025 -0.000001179 -0.000022582 40 1 -0.000000878 -0.000002453 0.000009303 41 1 0.000003686 -0.000007463 -0.000011050 42 1 -0.000001156 0.000004250 -0.000009374 43 1 0.000011409 -0.000000087 -0.000004210 44 1 0.000029244 -0.000041775 0.000044670 45 1 -0.000017766 0.000003086 -0.000028913 46 1 -0.000011112 -0.000014384 -0.000002688 47 1 0.000013906 0.000023994 -0.000002859 48 1 -0.000006548 0.000011717 -0.000002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369150 RMS 0.000071768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547197 RMS 0.000049658 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.10D-06 DEPred=-2.12D-06 R=-5.21D-01 Trust test=-5.21D-01 RLast= 1.72D-02 DXMaxT set to 1.78D-01 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00296 0.00338 0.00762 0.00916 Eigenvalues --- 0.01090 0.01115 0.01287 0.01559 0.01565 Eigenvalues --- 0.01728 0.01784 0.01811 0.01998 0.02118 Eigenvalues --- 0.02127 0.02177 0.02183 0.02203 0.02213 Eigenvalues --- 0.02213 0.02226 0.02237 0.02240 0.02244 Eigenvalues --- 0.02257 0.02262 0.02272 0.02275 0.02286 Eigenvalues --- 0.02300 0.02305 0.02384 0.02475 0.02534 Eigenvalues --- 0.02579 0.03214 0.04406 0.04529 0.05064 Eigenvalues --- 0.05408 0.05423 0.05571 0.05611 0.05873 Eigenvalues --- 0.06811 0.07488 0.07977 0.09562 0.12738 Eigenvalues --- 0.15575 0.15931 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16022 0.16082 0.16298 0.17930 Eigenvalues --- 0.18637 0.19170 0.20800 0.21951 0.22027 Eigenvalues --- 0.22333 0.22813 0.23017 0.23442 0.23632 Eigenvalues --- 0.23803 0.24322 0.24547 0.24874 0.24992 Eigenvalues --- 0.24999 0.25018 0.25147 0.25237 0.25799 Eigenvalues --- 0.26397 0.27799 0.28977 0.29500 0.30276 Eigenvalues --- 0.30669 0.31935 0.33000 0.34559 0.34651 Eigenvalues --- 0.34713 0.34744 0.35011 0.35035 0.35341 Eigenvalues --- 0.35468 0.35524 0.35535 0.35579 0.35622 Eigenvalues --- 0.35654 0.35831 0.35935 0.36066 0.36132 Eigenvalues --- 0.38171 0.39949 0.40485 0.42170 0.42791 Eigenvalues --- 0.43203 0.43443 0.43856 0.46079 0.46920 Eigenvalues --- 0.47023 0.47091 0.47230 0.47355 0.47518 Eigenvalues --- 0.48215 0.48556 0.48895 0.50509 0.52309 Eigenvalues --- 0.52522 0.53313 0.54125 0.55864 0.60060 Eigenvalues --- 0.64034 0.65086 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.23444622D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55548 0.73156 -0.05385 -0.14462 -0.03132 RFO-DIIS coefs: -0.01020 -0.02592 -0.02113 Iteration 1 RMS(Cart)= 0.00211402 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27932 0.00002 -0.00021 0.00018 -0.00003 3.27929 R2 3.24811 -0.00003 0.00006 -0.00009 -0.00004 3.24807 R3 2.56539 -0.00002 0.00002 -0.00002 -0.00001 2.56538 R4 2.54226 0.00003 0.00006 -0.00004 0.00002 2.54228 R5 2.65733 0.00009 0.00009 -0.00005 0.00004 2.65737 R6 1.84548 -0.00004 0.00013 -0.00014 -0.00001 1.84547 R7 2.55565 -0.00007 -0.00008 0.00003 -0.00005 2.55560 R8 2.54006 0.00006 -0.00002 0.00005 0.00004 2.54010 R9 2.73660 0.00011 -0.00010 0.00023 0.00012 2.73672 R10 2.48963 -0.00002 0.00002 -0.00001 0.00000 2.48964 R11 2.56691 0.00005 -0.00006 0.00009 0.00003 2.56694 R12 2.49196 -0.00005 -0.00007 0.00006 -0.00001 2.49195 R13 2.45701 0.00002 -0.00000 0.00005 0.00004 2.45706 R14 2.61084 -0.00001 -0.00009 0.00009 -0.00000 2.61084 R15 2.18675 0.00010 -0.00004 0.00007 0.00003 2.18678 R16 2.04272 -0.00001 -0.00002 0.00001 -0.00001 2.04271 R17 2.04170 -0.00003 0.00003 -0.00006 -0.00003 2.04167 R18 2.93236 0.00007 -0.00026 0.00037 0.00011 2.93247 R19 2.05956 -0.00006 0.00008 -0.00014 -0.00006 2.05950 R20 2.05865 -0.00003 0.00011 -0.00014 -0.00004 2.05862 R21 2.95397 -0.00001 -0.00038 0.00044 0.00006 2.95404 R22 2.88263 0.00006 -0.00016 0.00027 0.00011 2.88274 R23 2.90103 -0.00000 0.00002 -0.00001 0.00001 2.90104 R24 2.84764 -0.00008 -0.00022 0.00019 -0.00004 2.84761 R25 2.06346 -0.00002 0.00012 -0.00018 -0.00005 2.06340 R26 2.06208 -0.00000 0.00002 -0.00002 0.00000 2.06208 R27 2.06351 -0.00003 0.00007 -0.00011 -0.00004 2.06347 R28 2.06213 0.00001 -0.00006 0.00008 0.00002 2.06215 R29 2.57676 0.00003 0.00003 -0.00002 0.00002 2.57677 R30 2.03946 0.00000 -0.00003 0.00004 0.00001 2.03947 R31 2.78474 0.00002 -0.00000 0.00002 0.00001 2.78476 R32 2.71049 -0.00006 0.00014 -0.00022 -0.00007 2.71041 R33 2.64347 0.00007 -0.00013 0.00021 0.00008 2.64354 R34 2.64188 0.00007 -0.00020 0.00029 0.00009 2.64197 R35 2.61459 -0.00002 0.00009 -0.00012 -0.00004 2.61455 R36 2.04843 -0.00002 0.00002 -0.00004 -0.00002 2.04841 R37 2.64185 0.00005 -0.00018 0.00026 0.00008 2.64193 R38 2.04785 -0.00000 -0.00002 0.00002 0.00000 2.04786 R39 2.64030 0.00006 -0.00009 0.00015 0.00006 2.64036 R40 2.61640 -0.00002 0.00010 -0.00013 -0.00003 2.61637 R41 2.04802 0.00001 -0.00004 0.00005 0.00001 2.04804 R42 2.04628 -0.00001 0.00001 -0.00002 -0.00001 2.04627 R43 2.63135 0.00002 -0.00004 0.00005 0.00001 2.63136 R44 2.63178 0.00000 -0.00002 0.00005 0.00003 2.63182 R45 2.61491 0.00000 -0.00005 0.00006 0.00002 2.61492 R46 2.04330 0.00000 -0.00000 0.00001 0.00000 2.04330 R47 2.61347 0.00003 -0.00007 0.00008 0.00001 2.61349 R48 2.62505 -0.00004 0.00008 -0.00010 -0.00003 2.62502 R49 2.04675 0.00001 -0.00003 0.00004 0.00001 2.04676 R50 2.61175 0.00001 -0.00000 0.00000 -0.00000 2.61174 R51 2.04727 -0.00001 0.00001 -0.00002 -0.00001 2.04726 A1 1.56218 -0.00004 -0.00014 0.00014 -0.00001 1.56217 A2 1.86494 0.00003 0.00039 -0.00041 -0.00002 1.86492 A3 1.90957 0.00005 0.00017 -0.00012 0.00005 1.90963 A4 2.11138 -0.00009 0.00012 -0.00012 -0.00001 2.11137 A5 2.26184 0.00004 -0.00027 0.00024 -0.00003 2.26181 A6 1.79118 -0.00009 -0.00033 0.00024 -0.00009 1.79109 A7 1.78806 -0.00009 -0.00023 0.00014 -0.00009 1.78797 A8 1.96111 -0.00008 0.00003 -0.00013 -0.00010 1.96101 A9 2.00673 0.00011 0.00035 -0.00023 0.00011 2.00684 A10 2.12460 -0.00006 -0.00017 0.00009 -0.00009 2.12452 A11 2.15183 -0.00005 -0.00017 0.00015 -0.00003 2.15181 A12 1.92924 0.00001 0.00004 -0.00002 0.00001 1.92925 A13 2.14584 -0.00001 0.00017 -0.00018 -0.00002 2.14582 A14 2.20807 -0.00000 -0.00020 0.00021 0.00000 2.20808 A15 1.96754 0.00002 0.00018 -0.00011 0.00007 1.96761 A16 1.89901 0.00001 -0.00033 0.00047 0.00014 1.89915 A17 1.85558 -0.00000 -0.00007 0.00005 -0.00002 1.85556 A18 1.92593 0.00002 0.00002 0.00011 0.00013 1.92606 A19 1.91612 -0.00003 -0.00006 -0.00014 -0.00020 1.91592 A20 1.89729 -0.00001 0.00026 -0.00040 -0.00014 1.89716 A21 1.91628 -0.00006 -0.00018 0.00002 -0.00017 1.91612 A22 1.92486 -0.00002 0.00017 -0.00034 -0.00017 1.92469 A23 1.86867 0.00005 0.00019 -0.00009 0.00010 1.86877 A24 1.91238 0.00002 -0.00026 0.00033 0.00006 1.91244 A25 1.91356 0.00006 0.00023 -0.00001 0.00022 1.91378 A26 1.92769 -0.00006 -0.00013 0.00008 -0.00005 1.92765 A27 1.94719 0.00001 0.00028 -0.00037 -0.00009 1.94710 A28 1.93372 -0.00015 -0.00025 -0.00007 -0.00033 1.93340 A29 1.88198 0.00006 -0.00017 0.00039 0.00022 1.88220 A30 1.90776 0.00010 -0.00036 0.00052 0.00015 1.90792 A31 1.90199 -0.00004 0.00024 -0.00025 -0.00001 1.90199 A32 1.88993 0.00001 0.00029 -0.00023 0.00005 1.88998 A33 1.92269 0.00003 0.00001 0.00005 0.00006 1.92275 A34 1.92690 -0.00002 0.00007 -0.00013 -0.00006 1.92684 A35 1.93355 -0.00002 -0.00000 -0.00000 -0.00000 1.93354 A36 1.89636 -0.00000 -0.00005 0.00004 -0.00001 1.89635 A37 1.89493 0.00000 -0.00006 0.00009 0.00003 1.89496 A38 1.88848 0.00001 0.00004 -0.00006 -0.00001 1.88846 A39 1.98301 0.00007 0.00014 -0.00008 0.00006 1.98308 A40 2.14030 0.00005 0.00019 0.00001 0.00020 2.14050 A41 2.15949 -0.00012 -0.00035 0.00010 -0.00025 2.15924 A42 1.92823 0.00002 0.00016 -0.00019 -0.00003 1.92820 A43 2.11009 -0.00002 -0.00013 0.00011 -0.00002 2.11007 A44 2.24465 -0.00000 -0.00004 0.00010 0.00005 2.24470 A45 1.99016 0.00003 -0.00018 0.00025 0.00007 1.99023 A46 2.08623 -0.00001 0.00008 -0.00012 -0.00004 2.08619 A47 2.20672 -0.00002 0.00010 -0.00014 -0.00003 2.20668 A48 2.11278 -0.00001 0.00003 -0.00005 -0.00002 2.11276 A49 2.09398 -0.00001 0.00009 -0.00013 -0.00003 2.09395 A50 2.07642 0.00002 -0.00012 0.00017 0.00006 2.07648 A51 2.10774 0.00000 0.00009 -0.00011 -0.00002 2.10772 A52 2.09759 0.00002 -0.00012 0.00018 0.00006 2.09765 A53 2.07772 -0.00002 0.00003 -0.00007 -0.00004 2.07768 A54 2.08996 -0.00004 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-0.00008 0.00202 D25 3.13531 -0.00001 0.00010 -0.00024 -0.00014 3.13517 D26 -0.00693 -0.00000 -0.00062 0.00115 0.00052 -0.00640 D27 -3.11963 -0.00001 -0.00002 -0.00023 -0.00025 -3.11987 D28 0.01292 -0.00001 -0.00028 0.00025 -0.00003 0.01289 D29 -3.14150 -0.00000 0.00021 -0.00036 -0.00016 3.14153 D30 0.91747 0.00001 -0.00071 -0.00016 -0.00086 0.91660 D31 3.03399 -0.00003 -0.00078 -0.00036 -0.00114 3.03285 D32 -1.13090 -0.00005 -0.00097 -0.00005 -0.00102 -1.13191 D33 3.04467 0.00005 -0.00100 0.00045 -0.00054 3.04412 D34 -1.12199 0.00001 -0.00107 0.00025 -0.00082 -1.12281 D35 0.99630 -0.00001 -0.00125 0.00056 -0.00070 0.99561 D36 -1.14765 0.00003 -0.00069 -0.00006 -0.00076 -1.14841 D37 0.96887 -0.00002 -0.00077 -0.00026 -0.00103 0.96784 D38 3.08717 -0.00004 -0.00095 0.00004 -0.00091 3.08627 D39 -1.05087 -0.00004 -0.00011 -0.00019 -0.00029 -1.05116 D40 1.07897 -0.00001 -0.00056 0.00017 -0.00039 1.07858 D41 -3.13882 -0.00004 -0.00045 0.00008 -0.00037 -3.13920 D42 3.12098 0.00002 0.00018 -0.00020 -0.00002 3.12095 D43 -1.03237 0.00006 -0.00027 0.00015 -0.00012 -1.03249 D44 1.03302 0.00003 -0.00017 0.00006 -0.00010 1.03292 D45 1.01122 -0.00003 0.00016 -0.00046 -0.00030 1.01091 D46 3.14106 0.00001 -0.00029 -0.00010 -0.00040 3.14066 D47 -1.07674 -0.00002 -0.00019 -0.00019 -0.00038 -1.07712 D48 -0.01050 -0.00003 -0.00124 -0.00022 -0.00146 -0.01196 D49 -3.13498 -0.00005 -0.00100 -0.00098 -0.00198 -3.13696 D50 2.06745 -0.00003 -0.00123 -0.00025 -0.00148 2.06597 D51 -1.05703 -0.00006 -0.00098 -0.00102 -0.00200 -1.05903 D52 -2.10668 -0.00000 -0.00149 0.00020 -0.00129 -2.10797 D53 1.05203 -0.00003 -0.00125 -0.00056 -0.00181 1.05021 D54 1.00116 -0.00005 -0.00068 0.00083 0.00014 1.00130 D55 3.09567 -0.00005 -0.00070 0.00083 0.00013 3.09580 D56 -1.09584 -0.00006 -0.00061 0.00068 0.00007 -1.09577 D57 -1.14357 0.00006 -0.00030 0.00081 0.00051 -1.14306 D58 0.95093 0.00006 -0.00032 0.00081 0.00050 0.95143 D59 3.04261 0.00005 -0.00022 0.00066 0.00044 3.04305 D60 3.07725 0.00001 -0.00057 0.00093 0.00036 3.07761 D61 -1.11143 0.00001 -0.00059 0.00094 0.00035 -1.11109 D62 0.98025 -0.00000 -0.00050 0.00078 0.00029 0.98053 D63 2.38639 0.00000 0.00023 -0.00090 -0.00067 2.38572 D64 -0.78664 0.00002 -0.00043 0.00060 0.00016 -0.78648 D65 -1.74406 -0.00001 0.00016 -0.00106 -0.00090 -1.74496 D66 1.36609 -0.00000 -0.00050 0.00044 -0.00006 1.36603 D67 0.32583 0.00000 0.00041 -0.00119 -0.00079 0.32504 D68 -2.84720 0.00002 -0.00025 0.00030 0.00005 -2.84715 D69 -0.01282 0.00002 0.00104 -0.00151 -0.00047 -0.01329 D70 -3.14054 0.00001 0.00052 -0.00085 -0.00033 -3.14087 D71 3.10627 0.00000 0.00033 -0.00043 -0.00010 3.10618 D72 -0.02145 -0.00000 -0.00020 0.00024 0.00004 -0.02141 D73 2.84432 0.00000 -0.00032 0.00069 0.00037 2.84469 D74 -0.29956 0.00000 -0.00028 0.00067 0.00039 -0.29917 D75 -0.31184 0.00001 0.00023 -0.00000 0.00023 -0.31161 D76 2.82747 0.00001 0.00027 -0.00002 0.00025 2.82772 D77 3.12849 0.00000 0.00006 -0.00005 0.00001 3.12850 D78 -0.03131 0.00000 -0.00006 0.00015 0.00009 -0.03122 D79 -0.01084 -0.00000 0.00002 -0.00003 -0.00001 -0.01085 D80 3.11255 0.00000 -0.00010 0.00017 0.00007 3.11262 D81 -3.13165 -0.00000 -0.00004 0.00001 -0.00002 -3.13167 D82 0.00262 -0.00000 0.00003 -0.00007 -0.00004 0.00258 D83 0.00770 0.00000 0.00000 -0.00001 -0.00000 0.00770 D84 -3.14121 -0.00000 0.00007 -0.00009 -0.00002 -3.14123 D85 0.00652 0.00000 -0.00001 0.00004 0.00003 0.00655 D86 3.13899 0.00000 -0.00009 0.00013 0.00004 3.13904 D87 -3.11708 -0.00000 0.00011 -0.00016 -0.00005 -3.11713 D88 0.01540 -0.00000 0.00003 -0.00007 -0.00004 0.01536 D89 3.13942 -0.00001 -0.00012 0.00007 -0.00005 3.13937 D90 0.00105 -0.00000 -0.00002 -0.00002 -0.00004 0.00101 D91 0.00691 -0.00001 -0.00004 -0.00002 -0.00006 0.00685 D92 -3.13146 -0.00000 0.00006 -0.00011 -0.00005 -3.13151 D93 3.14068 0.00001 0.00014 -0.00010 0.00004 3.14072 D94 0.00216 0.00001 0.00003 0.00002 0.00005 0.00221 D95 -0.00414 0.00000 0.00004 -0.00001 0.00003 -0.00411 D96 3.14052 0.00000 -0.00007 0.00011 0.00004 3.14056 D97 -0.00030 -0.00000 -0.00003 0.00002 -0.00001 -0.00031 D98 -3.13453 -0.00000 -0.00010 0.00011 0.00001 -3.13452 D99 3.13821 -0.00000 0.00007 -0.00009 -0.00002 3.13819 D100 0.00397 0.00000 0.00000 -0.00000 -0.00000 0.00397 D101 -3.12582 -0.00000 0.00009 -0.00026 -0.00017 -3.12599 D102 0.01426 -0.00001 -0.00005 -0.00013 -0.00018 0.01407 D103 -0.00045 0.00002 -0.00015 0.00047 0.00032 -0.00013 D104 3.13962 0.00001 -0.00029 0.00060 0.00031 3.13994 D105 -0.01301 -0.00001 -0.00048 0.00068 0.00020 -0.01281 D106 3.12554 0.00000 0.00007 0.00008 0.00015 3.12569 D107 -3.13808 -0.00003 -0.00024 -0.00006 -0.00031 -3.13838 D108 0.00047 -0.00002 0.00031 -0.00066 -0.00035 0.00012 D109 3.14150 -0.00001 0.00004 -0.00015 -0.00011 3.14139 D110 0.00022 -0.00001 -0.00009 -0.00001 -0.00010 0.00012 D111 0.00143 -0.00000 0.00018 -0.00028 -0.00010 0.00133 D112 -3.13984 -0.00000 0.00005 -0.00014 -0.00009 -3.13993 D113 -3.14125 -0.00001 0.00005 -0.00016 -0.00011 -3.14136 D114 -0.00002 0.00000 -0.00003 0.00005 0.00002 -0.00000 D115 0.00003 -0.00000 0.00018 -0.00030 -0.00012 -0.00010 D116 3.14125 0.00000 0.00010 -0.00010 0.00001 3.14126 D117 -0.00002 0.00001 -0.00002 0.00013 0.00010 0.00008 D118 -3.14103 0.00001 0.00002 0.00011 0.00013 -3.14089 D119 -3.14124 -0.00000 0.00005 -0.00008 -0.00003 -3.14127 D120 0.00094 0.00000 0.00009 -0.00009 -0.00000 0.00094 D121 3.13835 0.00002 0.00032 -0.00022 0.00009 3.13845 D122 -0.00024 0.00001 -0.00022 0.00036 0.00014 -0.00010 D123 -0.00382 0.00002 0.00028 -0.00021 0.00007 -0.00375 D124 3.14078 0.00000 -0.00026 0.00037 0.00011 3.14089 Item Value Threshold Converged? Maximum Force 0.000547 0.000002 NO RMS Force 0.000050 0.000001 NO Maximum Displacement 0.014358 0.000006 NO RMS Displacement 0.002115 0.000004 NO Predicted change in Energy=-2.577042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977250 7.924964 6.670372 2 9 0 -1.997975 10.815705 2.821494 3 9 0 2.359215 9.387299 -0.061957 4 8 0 1.085260 8.421653 4.461138 5 7 0 1.127176 11.192669 5.092659 6 7 0 2.133048 10.914897 5.952861 7 7 0 2.717871 12.603778 4.575110 8 7 0 -0.490548 7.382872 6.489905 9 7 0 3.767585 4.256218 11.993790 10 6 0 3.059161 11.784252 5.603240 11 6 0 1.497638 12.198790 4.281952 12 6 0 -0.102805 10.428429 5.112444 13 6 0 -0.055888 9.192191 4.175647 14 6 0 -1.349801 8.337192 4.371575 15 6 0 -1.364259 7.114837 3.442940 16 6 0 -1.475902 7.878436 5.801384 17 6 0 -2.193457 7.228322 8.032227 18 6 0 -0.873498 7.014460 7.765220 19 6 0 2.984612 4.724576 11.281968 20 6 0 0.122022 6.432912 8.683006 21 6 0 -0.114263 6.373969 10.060548 22 6 0 0.817929 5.812705 10.915091 23 6 0 2.014122 5.304856 10.399580 24 6 0 2.265349 5.366182 9.026504 25 6 0 1.324112 5.926596 8.179798 26 6 0 0.064969 9.651375 2.725944 27 6 0 1.174249 9.300764 1.960763 28 6 0 1.276121 9.741604 0.653067 29 6 0 0.310296 10.530366 0.054971 30 6 0 -0.801643 10.887569 0.807034 31 6 0 -0.900736 10.445817 2.112853 32 1 0 4.012282 11.834401 6.110695 33 1 0 0.854563 12.600356 3.512227 34 1 0 0.925219 7.986397 5.320587 35 1 0 -2.207950 8.970675 4.138041 36 1 0 -2.743850 7.001512 8.932444 37 1 0 -1.027701 6.784952 10.474941 38 1 0 0.628446 5.772967 11.981336 39 1 0 3.193534 4.972927 8.628520 40 1 0 1.513868 5.969223 7.114569 41 1 0 1.951906 8.686381 2.393108 42 1 0 0.429347 10.854189 -0.971705 43 1 0 -1.592467 11.502875 0.395118 44 1 0 -0.928176 11.083598 4.834472 45 1 0 -0.245515 10.104845 6.142813 46 1 0 -0.478837 6.500843 3.615490 47 1 0 -2.252269 6.506886 3.627798 48 1 0 -1.374470 7.423726 2.396378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912151 0.000000 3 F 8.714387 5.416617 0.000000 4 O 4.650957 4.233941 4.797272 0.000000 5 N 5.478447 3.881605 5.598870 2.842377 0.000000 6 N 5.964031 5.184655 6.209890 3.088586 1.352363 7 N 7.662625 5.339623 5.654800 4.490944 2.188469 8 N 2.551494 5.245372 7.420631 2.770945 4.368511 9 N 9.342980 12.664895 13.177729 9.015907 10.134680 10 C 7.243695 5.852420 6.191104 4.062973 2.084041 11 C 6.632855 4.033010 5.245602 3.803804 1.344161 12 C 4.117876 2.998350 5.824081 2.421332 1.448209 13 C 4.045228 2.870754 4.881401 1.406220 2.498492 14 C 2.846575 2.994313 5.875009 2.438171 3.848263 15 C 3.697887 3.805814 5.595770 2.957133 5.055446 16 C 1.735324 4.216617 7.166838 2.941241 4.273459 17 C 1.718805 6.329239 9.534349 4.992665 5.948421 18 C 2.540370 6.336745 8.794629 4.090707 5.348150 19 C 8.188595 11.554551 12.280747 7.987468 9.142967 20 C 3.985272 7.619749 9.497779 4.765196 6.046173 21 C 4.700593 8.699500 10.847274 6.081551 7.031427 22 C 6.073109 9.922985 11.646839 6.966462 7.933496 23 C 6.759123 10.192829 11.235176 6.770694 7.975991 24 C 6.291547 9.293836 9.938728 5.618815 7.121694 25 C 4.977304 7.978162 8.998579 4.484506 6.107434 26 C 5.272012 2.370766 3.620178 2.358836 3.017485 27 C 6.427145 3.619241 2.345853 2.651910 3.659275 28 C 7.589421 4.071299 1.345319 4.034861 4.673089 29 C 7.833237 3.614302 2.349116 4.945861 5.146284 30 C 6.920190 2.344019 3.605132 4.795166 4.709566 31 C 5.606923 1.357542 4.059254 3.681829 3.680959 32 H 8.028106 6.926743 6.842702 4.789086 3.126028 33 H 6.820261 3.434976 5.036120 4.291295 2.133932 34 H 4.129764 4.774465 5.743749 0.976583 3.220702 35 H 2.845705 2.276295 6.218726 3.354259 4.119663 36 H 2.454426 7.242106 10.612846 6.055697 6.877106 37 H 4.424377 8.704232 11.369680 6.580974 7.282885 38 H 6.770411 10.781002 12.692512 7.986088 8.779281 39 H 7.115296 9.737113 9.783003 5.805653 7.446969 40 H 4.918574 7.365591 7.993771 3.638519 5.614450 41 H 6.570489 4.507670 2.585445 2.257854 3.774817 42 H 8.864909 4.503524 2.589170 5.988592 6.113759 43 H 7.355126 2.554200 4.505594 5.761655 5.436872 44 H 4.188819 2.295281 6.136724 3.358459 2.074374 45 H 3.534483 3.821989 6.767471 2.726193 2.042172 46 H 4.195532 4.642871 5.468984 2.617448 5.174412 47 H 3.434210 4.390981 6.570910 3.936990 5.960120 48 H 4.592077 3.474911 4.882564 3.362939 5.266222 6 7 8 9 10 6 N 0.000000 7 N 2.256665 0.000000 8 N 4.432479 6.420145 0.000000 9 N 9.137973 11.216973 7.628919 0.000000 10 C 1.317458 1.358365 5.723526 9.900116 0.000000 11 C 2.200924 1.318683 5.658711 11.300866 2.087103 12 C 2.437621 3.602373 3.364991 10.021429 3.475222 13 C 3.304186 4.415001 2.969572 10.005306 4.296549 14 C 4.612512 5.898402 2.477169 10.046898 5.730459 15 C 5.742065 6.933547 3.181070 10.374226 6.785055 16 C 4.718852 6.435864 1.300219 8.885973 5.988443 17 C 6.052540 8.060294 2.302725 7.749930 7.365220 18 C 5.247606 7.369885 1.381596 6.857722 6.549112 19 C 8.212467 10.350600 6.489001 1.157194 9.060493 20 C 5.620152 7.854479 2.467256 5.384183 6.837293 21 C 6.522540 8.770493 3.729473 4.826079 7.694763 22 C 7.237791 9.482817 4.874402 3.505242 8.300497 23 C 7.159610 9.364507 5.086951 2.591483 8.128933 24 C 6.344527 8.508965 4.253979 3.506212 7.317137 25 C 5.522389 7.714993 2.875668 4.827760 6.630323 26 C 4.035645 4.378811 4.429685 11.345046 4.668317 27 C 4.411526 4.486366 5.192590 11.525384 4.794605 28 C 5.495340 5.064890 6.538610 12.841685 5.644100 29 C 6.185095 5.525135 7.208082 13.923117 6.317577 30 C 5.923909 5.434220 6.683915 13.783911 6.222013 31 C 4.916253 4.879941 5.358029 12.559350 5.445640 32 H 2.098075 2.150688 6.343137 9.596852 1.080955 33 H 3.229860 2.145146 6.156138 12.249378 3.146207 34 H 3.230284 5.008947 1.932858 8.156281 4.365467 35 H 5.090957 6.136301 3.316905 10.938278 6.148616 36 H 6.926516 8.955565 3.344966 7.701121 8.223936 37 H 6.891733 9.093737 4.065286 5.629935 8.088813 38 H 8.065097 10.289698 5.830931 3.486385 9.095275 39 H 6.602332 8.653686 4.894279 3.488302 7.454161 40 H 5.117874 7.205262 2.531065 5.640960 6.203757 41 H 4.203682 4.549048 4.944539 10.728287 4.596496 42 H 7.131332 6.250245 8.280814 14.925854 7.142188 43 H 6.716672 6.104370 7.438756 14.689227 6.988659 44 H 3.263487 3.958772 4.077665 10.950759 4.120773 45 H 2.519887 4.181390 2.754932 9.194855 3.745988 46 H 5.636410 6.955979 3.006721 9.657451 6.662056 47 H 6.638334 7.922865 3.473135 10.549596 7.743658 48 H 6.094221 6.951767 4.188072 11.339495 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.526918 0.000000 13 C 3.385910 1.551796 0.000000 14 C 4.798738 2.545026 1.563209 0.000000 15 C 5.894148 3.918979 2.562049 1.535163 0.000000 16 C 5.460410 2.976995 2.526938 1.506888 2.481493 17 C 7.238391 4.810056 4.826924 3.916851 4.664976 18 C 6.680772 4.391625 4.277386 3.673324 4.351210 19 C 10.347714 8.951487 8.927711 8.921416 9.277736 20 C 7.382882 5.363172 5.287869 4.937710 5.489293 21 C 8.361755 6.397071 6.525170 6.143713 6.775257 22 C 9.232693 7.471504 7.589768 7.340959 7.892434 23 C 9.231384 7.660691 7.624543 7.539753 7.942563 24 C 8.353723 6.823076 6.599796 6.600346 6.885349 25 C 7.386727 5.631275 5.348059 5.240548 5.574681 26 C 3.311046 2.515421 1.525482 2.537076 2.998467 27 C 3.727070 3.582679 2.535890 3.620955 3.663216 28 C 4.388126 4.717967 3.805874 4.763942 4.653483 29 C 4.696892 5.075340 4.347962 5.118496 5.093948 30 C 4.368186 4.385857 3.844218 4.417110 4.636599 31 C 3.678329 3.103955 2.557433 3.122464 3.616548 32 H 3.130577 4.461749 5.222613 6.633773 7.635338 33 H 1.080407 2.862607 3.589518 4.875681 5.917677 34 H 4.376150 2.657758 1.930647 2.489859 3.086565 35 H 4.916587 2.739734 2.163759 1.091906 2.153861 36 H 8.162658 5.771592 5.886538 4.952669 5.661339 37 H 8.604655 6.548796 6.813246 6.305892 7.047775 38 H 10.066142 8.330050 8.549163 8.270258 8.869932 39 H 8.601268 7.279502 6.941831 7.076846 7.228519 40 H 6.843354 5.148462 4.635615 4.618646 4.803843 41 H 4.013865 3.827709 2.732129 3.864911 3.816916 42 H 5.527216 6.122199 5.430739 6.168572 6.057134 43 H 5.014033 5.062281 4.689641 5.088482 5.347540 44 H 2.726445 1.089840 2.184572 2.816875 4.228190 45 H 3.299393 1.089373 2.176841 2.735201 4.181034 46 H 6.067721 4.219977 2.781370 2.168507 1.091207 47 H 6.847444 4.711991 3.512135 2.172020 1.091943 48 H 5.882655 4.245277 2.834065 2.176334 1.091242 16 17 18 19 20 16 C 0.000000 17 C 2.431911 0.000000 18 C 2.228452 1.363570 0.000000 19 C 7.738205 6.606206 5.700535 0.000000 20 C 3.598144 2.533304 1.473631 4.226989 0.000000 21 C 4.717834 3.027714 2.501039 3.716906 1.398903 22 C 5.973181 4.402649 3.771846 2.452171 2.418914 23 C 6.320362 5.196903 4.266256 1.434289 2.792701 24 C 5.541640 4.933265 3.762980 2.452777 2.418627 25 C 4.160121 3.753606 2.486928 3.718275 1.398068 26 C 3.869875 6.255263 5.764403 10.295786 6.771141 27 C 4.878186 7.245629 6.565986 10.540578 7.383787 28 C 6.127822 8.532677 7.914601 11.876997 8.761239 29 C 6.576055 8.989376 8.556337 12.919157 9.553405 30 C 5.869672 8.217704 7.963824 12.729590 9.095497 31 C 4.530731 6.860203 6.612428 11.484825 7.766360 32 H 6.772407 7.963632 7.059754 8.851428 7.136315 33 H 5.741763 7.653730 7.230241 11.266495 8.081518 34 H 2.451164 4.201643 3.186891 7.100608 3.790026 35 H 2.120281 4.266227 4.331740 9.799376 5.703132 36 H 3.490017 1.079243 2.204721 6.596967 2.932362 37 H 4.820656 2.742702 2.723791 4.582041 2.157968 38 H 6.859525 5.067214 4.644650 2.672032 3.401614 39 H 6.183714 5.870438 4.631835 2.673222 3.401281 40 H 3.782628 4.021404 2.686147 4.591236 2.147612 41 H 4.900918 7.149100 6.295857 9.786430 6.927439 42 H 7.639360 10.054691 9.631967 13.937505 10.623351 43 H 6.509828 8.772595 8.659168 13.616846 9.865753 44 H 3.392342 5.166210 5.014993 9.864952 6.127235 45 H 2.566578 3.954585 3.546413 8.111222 4.480039 46 H 2.769483 4.793403 4.199978 8.597993 5.103465 47 H 2.684841 4.463510 4.390547 9.443933 5.585504 48 H 3.436730 5.698396 5.407674 10.258689 6.537804 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405819 1.398049 0.000000 24 C 2.783422 2.420985 1.397216 0.000000 25 C 2.409624 2.784065 2.406263 1.384522 0.000000 26 C 8.035542 9.075487 9.031949 7.931053 6.723388 27 C 8.708210 9.616314 9.374769 8.160645 7.076996 28 C 10.088352 10.997969 10.734239 9.499334 8.438500 29 C 10.842853 11.851422 11.714090 10.534678 9.393367 30 C 10.318557 11.425851 11.450422 10.365898 9.137163 31 C 8.964616 10.094499 10.178198 9.144690 7.885501 32 H 7.902280 8.339481 8.063631 7.306954 6.812460 33 H 9.087741 10.043702 10.099730 9.204936 8.157560 34 H 5.113480 6.002909 5.845728 4.732367 3.546404 35 H 6.797243 8.065800 8.394700 7.543199 6.170712 36 H 2.929361 4.246224 5.260173 5.270220 4.274369 37 H 1.083973 2.131981 3.383644 3.867177 3.396392 38 H 2.145285 1.083680 2.154340 3.402346 3.867718 39 H 3.867189 3.402519 2.153565 1.083775 2.146061 40 H 3.390195 3.866884 3.388647 2.140999 1.082838 41 H 8.270789 9.064663 8.691500 7.424548 6.441764 42 H 11.919668 12.917564 12.751969 11.552199 10.432248 43 H 11.041345 12.200732 12.309028 11.271316 10.010123 44 H 7.082015 8.234386 8.545256 7.775640 6.546654 45 H 5.411591 6.505998 6.801905 6.088927 4.906201 46 H 6.456608 7.445757 7.325919 6.172283 4.940981 47 H 6.780045 7.938050 8.093453 7.131347 5.817898 48 H 7.837704 8.942620 8.945579 7.838388 6.555279 26 27 28 29 30 26 C 0.000000 27 C 1.392455 0.000000 28 C 2.402468 1.383759 0.000000 29 C 2.822571 2.427010 1.382998 0.000000 30 C 2.441600 2.784455 2.377824 1.389100 0.000000 31 C 1.392697 2.374835 2.713965 2.389273 1.382075 32 H 5.639452 5.629891 6.453842 7.216440 7.224900 33 H 3.152490 3.660129 4.065093 4.066166 3.604820 34 H 3.200680 3.616351 4.998963 5.880189 5.636579 35 H 2.761074 4.035935 4.987798 5.044368 4.092407 36 H 7.309711 8.321201 9.602935 10.029463 9.213897 37 H 8.334102 9.147082 10.512783 11.153212 10.504808 38 H 10.050962 10.637441 12.020784 12.844152 12.372120 39 H 8.155746 8.201626 9.488130 10.616211 10.588677 40 H 5.909110 6.146237 7.485880 8.490615 8.326868 41 H 2.145349 1.081267 2.144277 3.400301 3.865604 42 H 3.905399 3.401085 2.143538 1.083097 2.163414 43 H 3.407036 3.867202 3.376006 2.163789 1.083364 44 H 2.735597 3.982071 4.913657 4.968250 4.034191 45 H 3.460785 4.489078 5.708296 6.127954 5.421483 46 H 3.318565 3.648339 4.728463 5.434803 5.218717 47 H 4.008833 4.725017 5.635775 5.959884 5.408458 48 H 2.672642 3.195153 3.929036 4.239320 3.853876 31 32 33 34 35 31 C 0.000000 32 H 6.484493 0.000000 33 H 3.111488 4.160518 0.000000 34 H 4.435360 4.996135 4.956186 0.000000 35 H 2.825993 7.126260 4.790116 3.490554 0.000000 36 H 7.859206 8.772935 8.583378 5.241905 5.210671 37 H 9.129215 8.363313 9.265054 5.641341 6.806370 38 H 11.025465 9.091522 10.880726 7.025164 8.932400 39 H 9.442960 7.354565 9.477601 5.016839 8.082229 40 H 7.133539 6.453693 7.575189 2.762946 5.632084 41 H 3.363291 5.289200 4.216135 3.180283 4.519957 42 H 3.383843 7.997414 4.830689 6.932753 6.050823 43 H 2.132247 8.011924 4.112029 6.554739 4.560737 44 H 2.795483 5.157574 2.688316 3.641982 2.566570 45 H 4.097091 4.595784 3.789160 2.556266 3.025988 46 H 4.242493 7.405609 6.244413 2.661879 3.059896 47 H 4.431351 8.590215 6.840770 3.892418 2.516459 48 H 3.072108 7.890963 5.745538 3.762468 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.317620 0.000000 38 H 4.709293 2.456860 0.000000 39 H 6.281724 4.950912 4.296641 0.000000 40 H 4.743253 4.291513 4.950546 2.471018 0.000000 41 H 8.225073 8.820970 10.108098 7.362862 5.465073 42 H 11.090738 12.235497 13.915450 11.592855 9.509307 43 H 9.719767 11.143634 13.115058 11.547075 9.242383 44 H 6.062464 7.092471 9.039001 8.289969 6.108948 45 H 4.863578 5.513695 7.322386 6.659007 4.598164 46 H 5.800944 6.887237 8.470139 6.399320 4.061656 47 H 5.350287 6.961340 8.866722 7.550961 5.160469 48 H 6.691309 8.111193 9.930161 8.106335 5.720087 41 42 43 44 45 41 H 0.000000 42 H 4.282469 0.000000 43 H 4.948452 2.525219 0.000000 44 H 4.472335 5.967176 4.508319 0.000000 45 H 4.571760 7.185633 6.066693 1.770802 0.000000 46 H 3.489886 6.388958 6.052380 4.763346 4.408019 47 H 4.893847 6.873539 5.987108 4.914832 4.826766 48 H 3.557960 5.134765 4.548849 4.420197 4.743280 46 47 48 46 H 0.000000 47 H 1.773485 0.000000 48 H 1.772034 1.768480 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301992 0.0724519 0.0654535 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4768989222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000125 0.000296 -0.000530 Rot= 1.000000 -0.000016 -0.000014 -0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3241 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453659 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042443 -0.000076115 -0.000022856 2 9 0.000020782 -0.000007122 0.000003171 3 9 0.000019081 -0.000007474 -0.000005655 4 8 0.000014979 -0.000036868 0.000057687 5 7 0.000091318 0.000042828 -0.000008007 6 7 -0.000009047 -0.000048449 0.000034497 7 7 0.000011379 0.000051785 -0.000051323 8 7 0.000032114 -0.000043321 -0.000013780 9 7 0.000009626 -0.000045289 0.000058401 10 6 -0.000085286 -0.000033398 -0.000001138 11 6 0.000033298 0.000028654 -0.000009282 12 6 -0.000027801 -0.000005843 0.000024220 13 6 0.000027660 0.000007754 -0.000024735 14 6 -0.000088606 -0.000019773 -0.000015513 15 6 0.000030032 -0.000002005 -0.000003608 16 6 0.000017231 0.000113358 0.000026602 17 6 0.000018689 0.000086378 0.000009933 18 6 -0.000016498 -0.000038017 -0.000036677 19 6 0.000000915 0.000074717 -0.000106801 20 6 -0.000017133 -0.000003448 0.000001262 21 6 -0.000019738 0.000013360 0.000021681 22 6 -0.000006591 -0.000006480 0.000038162 23 6 -0.000029499 -0.000020071 0.000028908 24 6 0.000048167 -0.000023152 -0.000014459 25 6 0.000030064 -0.000004495 -0.000008736 26 6 -0.000035716 0.000031797 0.000010100 27 6 -0.000005528 0.000020649 -0.000011754 28 6 0.000014089 -0.000001297 0.000008362 29 6 -0.000037838 0.000003635 0.000019612 30 6 0.000000282 0.000009985 -0.000019581 31 6 0.000010793 -0.000015452 0.000015878 32 1 -0.000007217 -0.000004985 -0.000002821 33 1 -0.000004980 -0.000005438 0.000015899 34 1 0.000022517 -0.000008881 -0.000004478 35 1 -0.000003805 -0.000032513 0.000013883 36 1 0.000000436 0.000008903 0.000001048 37 1 0.000008414 -0.000008440 -0.000002058 38 1 -0.000009263 0.000002266 -0.000006929 39 1 -0.000005283 -0.000000068 -0.000006852 40 1 -0.000002287 -0.000003103 0.000008209 41 1 0.000003567 -0.000008389 -0.000008080 42 1 0.000000769 0.000003425 -0.000006341 43 1 0.000008008 0.000000068 -0.000001206 44 1 0.000007984 -0.000011301 0.000008762 45 1 -0.000014686 0.000010335 -0.000013644 46 1 -0.000009515 -0.000009269 -0.000005161 47 1 0.000002548 0.000012316 -0.000001812 48 1 -0.000005978 0.000008242 0.000007010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113358 RMS 0.000029576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069624 RMS 0.000018332 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.33D-06 DEPred=-2.58D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 9.61D-03 DXNew= 2.9871D-01 2.8821D-02 Trust test= 9.03D-01 RLast= 9.61D-03 DXMaxT set to 1.78D-01 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00304 0.00330 0.00754 0.00937 Eigenvalues --- 0.01083 0.01115 0.01295 0.01568 0.01591 Eigenvalues --- 0.01716 0.01811 0.01877 0.02001 0.02121 Eigenvalues --- 0.02127 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02222 0.02226 0.02237 0.02241 0.02244 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02383 0.02477 0.02529 0.02570 Eigenvalues --- 0.03008 0.03477 0.04411 0.04580 0.05092 Eigenvalues --- 0.05387 0.05560 0.05612 0.05789 0.05881 Eigenvalues --- 0.06913 0.08021 0.08448 0.09570 0.12749 Eigenvalues --- 0.15657 0.15954 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16036 0.16042 0.16365 0.17557 Eigenvalues --- 0.18743 0.19264 0.20842 0.22028 0.22059 Eigenvalues --- 0.22338 0.22934 0.22980 0.23426 0.23633 Eigenvalues --- 0.23849 0.24237 0.24623 0.24910 0.24993 Eigenvalues --- 0.25001 0.25009 0.25165 0.25604 0.25884 Eigenvalues --- 0.26220 0.27764 0.28980 0.29547 0.30176 Eigenvalues --- 0.30726 0.32849 0.33418 0.34557 0.34679 Eigenvalues --- 0.34700 0.34717 0.34973 0.35045 0.35420 Eigenvalues --- 0.35488 0.35533 0.35552 0.35581 0.35619 Eigenvalues --- 0.35662 0.35838 0.35927 0.36101 0.36356 Eigenvalues --- 0.38548 0.39698 0.40369 0.42190 0.42791 Eigenvalues --- 0.43274 0.43506 0.44635 0.46082 0.46453 Eigenvalues --- 0.46972 0.47083 0.47210 0.47337 0.47526 Eigenvalues --- 0.48255 0.48497 0.48590 0.50591 0.52336 Eigenvalues --- 0.52497 0.53253 0.54123 0.55984 0.60145 Eigenvalues --- 0.64491 0.65406 1.30100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.04230221D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82432 0.09872 0.31365 -0.08702 -0.08956 RFO-DIIS coefs: -0.02223 -0.00459 -0.01633 -0.01696 Iteration 1 RMS(Cart)= 0.00104887 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27929 0.00001 -0.00018 0.00015 -0.00004 3.27925 R2 3.24807 -0.00001 0.00005 -0.00007 -0.00003 3.24804 R3 2.56538 -0.00002 0.00003 -0.00003 -0.00000 2.56538 R4 2.54228 0.00002 0.00001 -0.00001 0.00000 2.54229 R5 2.65737 0.00007 -0.00002 0.00007 0.00005 2.65742 R6 1.84547 -0.00000 0.00009 -0.00010 -0.00001 1.84546 R7 2.55560 -0.00004 -0.00002 -0.00004 -0.00007 2.55553 R8 2.54010 0.00003 -0.00003 0.00008 0.00005 2.54014 R9 2.73672 0.00004 -0.00012 0.00019 0.00008 2.73679 R10 2.48964 -0.00002 0.00003 -0.00004 -0.00001 2.48963 R11 2.56694 0.00004 -0.00006 0.00011 0.00005 2.56698 R12 2.49195 -0.00003 -0.00001 -0.00002 -0.00003 2.49192 R13 2.45706 0.00003 0.00002 0.00004 0.00006 2.45712 R14 2.61084 -0.00001 -0.00005 0.00004 -0.00001 2.61083 R15 2.18678 0.00006 -0.00004 0.00007 0.00003 2.18681 R16 2.04271 -0.00001 0.00000 -0.00001 -0.00001 2.04270 R17 2.04167 -0.00001 0.00003 -0.00005 -0.00002 2.04165 R18 2.93247 0.00002 -0.00018 0.00025 0.00007 2.93254 R19 2.05950 -0.00001 0.00006 -0.00011 -0.00005 2.05945 R20 2.05862 -0.00001 0.00008 -0.00011 -0.00003 2.05859 R21 2.95404 0.00005 -0.00020 0.00035 0.00015 2.95419 R22 2.88274 0.00000 -0.00008 0.00016 0.00009 2.88283 R23 2.90104 -0.00000 0.00001 -0.00001 -0.00000 2.90103 R24 2.84761 -0.00003 -0.00008 0.00003 -0.00005 2.84756 R25 2.06340 -0.00002 0.00008 -0.00014 -0.00006 2.06334 R26 2.06208 -0.00000 0.00001 -0.00002 -0.00000 2.06208 R27 2.06347 -0.00001 0.00004 -0.00008 -0.00004 2.06344 R28 2.06215 -0.00000 -0.00003 0.00003 0.00001 2.06216 R29 2.57677 0.00001 0.00001 0.00000 0.00002 2.57679 R30 2.03947 -0.00000 -0.00001 0.00002 0.00000 2.03948 R31 2.78476 0.00002 -0.00002 0.00005 0.00004 2.78479 R32 2.71041 -0.00003 0.00009 -0.00018 -0.00008 2.71033 R33 2.64354 0.00003 -0.00008 0.00015 0.00007 2.64361 R34 2.64197 0.00004 -0.00012 0.00022 0.00009 2.64206 R35 2.61455 0.00001 0.00003 -0.00006 -0.00002 2.61453 R36 2.04841 -0.00001 0.00002 -0.00004 -0.00002 2.04839 R37 2.64193 0.00003 -0.00010 0.00018 0.00008 2.64201 R38 2.04786 -0.00000 -0.00000 0.00000 -0.00000 2.04786 R39 2.64036 0.00002 -0.00006 0.00010 0.00004 2.64040 R40 2.61637 0.00000 0.00005 -0.00007 -0.00002 2.61635 R41 2.04804 -0.00000 -0.00002 0.00003 0.00001 2.04805 R42 2.04627 -0.00001 0.00001 -0.00003 -0.00002 2.04625 R43 2.63136 0.00001 -0.00003 0.00005 0.00001 2.63137 R44 2.63182 -0.00003 -0.00000 -0.00001 -0.00002 2.63180 R45 2.61492 -0.00000 -0.00001 0.00003 0.00002 2.61494 R46 2.04330 0.00000 -0.00001 0.00001 0.00001 2.04330 R47 2.61349 0.00002 -0.00005 0.00008 0.00003 2.61352 R48 2.62502 -0.00002 0.00006 -0.00008 -0.00003 2.62499 R49 2.04676 0.00001 -0.00002 0.00003 0.00002 2.04677 R50 2.61174 0.00001 -0.00002 0.00002 -0.00000 2.61174 R51 2.04726 -0.00001 0.00001 -0.00002 -0.00001 2.04725 A1 1.56217 -0.00002 -0.00002 0.00001 -0.00001 1.56216 A2 1.86492 0.00004 0.00014 -0.00001 0.00012 1.86504 A3 1.90963 0.00004 0.00002 0.00006 0.00008 1.90970 A4 2.11137 -0.00005 0.00026 -0.00027 -0.00001 2.11136 A5 2.26181 0.00001 -0.00026 0.00021 -0.00005 2.26176 A6 1.79109 -0.00006 -0.00003 -0.00008 -0.00010 1.79099 A7 1.78797 -0.00005 0.00001 -0.00009 -0.00009 1.78788 A8 1.96101 -0.00003 0.00005 -0.00014 -0.00009 1.96092 A9 2.00684 0.00006 0.00001 0.00011 0.00012 2.00695 A10 2.12452 -0.00004 -0.00001 -0.00008 -0.00009 2.12443 A11 2.15181 -0.00003 -0.00000 -0.00002 -0.00003 2.15178 A12 1.92925 0.00000 -0.00001 0.00000 -0.00000 1.92925 A13 2.14582 -0.00001 0.00009 -0.00015 -0.00006 2.14576 A14 2.20808 0.00001 -0.00008 0.00015 0.00006 2.20814 A15 1.96761 -0.00001 0.00005 -0.00004 0.00000 1.96761 A16 1.89915 0.00000 -0.00029 0.00032 0.00003 1.89918 A17 1.85556 0.00001 0.00010 0.00004 0.00014 1.85570 A18 1.92606 0.00000 -0.00007 0.00008 0.00001 1.92607 A19 1.91592 -0.00000 0.00006 -0.00011 -0.00005 1.91587 A20 1.89716 -0.00001 0.00017 -0.00030 -0.00013 1.89703 A21 1.91612 0.00000 -0.00003 0.00001 -0.00002 1.91610 A22 1.92469 -0.00001 0.00016 -0.00024 -0.00007 1.92462 A23 1.86877 0.00002 0.00006 0.00012 0.00019 1.86895 A24 1.91244 0.00001 -0.00014 0.00016 0.00001 1.91245 A25 1.91378 -0.00003 0.00003 -0.00012 -0.00010 1.91368 A26 1.92765 0.00000 -0.00008 0.00007 -0.00001 1.92764 A27 1.94710 -0.00000 0.00014 -0.00022 -0.00008 1.94702 A28 1.93340 -0.00005 0.00003 -0.00032 -0.00029 1.93311 A29 1.88220 0.00003 -0.00020 0.00044 0.00024 1.88245 A30 1.90792 0.00004 -0.00025 0.00041 0.00017 1.90809 A31 1.90199 -0.00002 0.00011 -0.00014 -0.00002 1.90197 A32 1.88998 -0.00000 0.00017 -0.00019 -0.00001 1.88997 A33 1.92275 0.00002 -0.00006 0.00016 0.00010 1.92284 A34 1.92684 -0.00001 0.00006 -0.00013 -0.00007 1.92677 A35 1.93354 -0.00002 0.00004 -0.00008 -0.00004 1.93350 A36 1.89635 -0.00000 -0.00003 0.00003 -0.00000 1.89634 A37 1.89496 0.00000 -0.00006 0.00009 0.00004 1.89500 A38 1.88846 0.00001 0.00005 -0.00007 -0.00002 1.88844 A39 1.98308 0.00002 0.00002 0.00004 0.00006 1.98314 A40 2.14050 -0.00001 0.00023 -0.00007 0.00016 2.14067 A41 2.15924 -0.00002 -0.00026 0.00003 -0.00023 2.15901 A42 1.92820 0.00002 0.00004 -0.00004 -0.00000 1.92820 A43 2.11007 -0.00001 -0.00006 0.00002 -0.00004 2.11003 A44 2.24470 -0.00001 0.00001 0.00001 0.00002 2.24472 A45 1.99023 0.00000 -0.00009 0.00014 0.00005 1.99028 A46 2.08619 0.00001 0.00003 -0.00004 -0.00001 2.08618 A47 2.20668 -0.00001 0.00006 -0.00010 -0.00003 2.20665 A48 2.11276 -0.00000 0.00001 -0.00003 -0.00002 2.11274 A49 2.09395 0.00000 0.00005 -0.00007 -0.00002 2.09392 A50 2.07648 0.00000 -0.00006 0.00010 0.00004 2.07652 A51 2.10772 -0.00000 0.00004 -0.00007 -0.00002 2.10770 A52 2.09765 0.00000 -0.00007 0.00011 0.00005 2.09769 A53 2.07768 -0.00000 0.00003 -0.00005 -0.00002 2.07766 A54 2.08989 -0.00001 0.00006 -0.00012 -0.00005 2.08984 A55 2.09991 -0.00001 0.00006 -0.00010 -0.00004 2.09987 A56 2.09334 0.00002 -0.00012 0.00021 0.00009 2.09344 A57 2.09330 0.00000 0.00006 -0.00010 -0.00004 2.09327 A58 2.09517 -0.00003 0.00008 -0.00016 -0.00007 2.09510 A59 2.09470 0.00003 -0.00014 0.00025 0.00011 2.09481 A60 2.09037 -0.00002 0.00011 -0.00019 -0.00008 2.09029 A61 2.09317 0.00002 -0.00012 0.00021 0.00009 2.09327 A62 2.09963 0.00000 0.00001 -0.00002 -0.00001 2.09962 A63 2.10715 0.00001 -0.00001 0.00002 0.00001 2.10716 A64 2.08346 -0.00000 -0.00003 0.00005 0.00002 2.08347 A65 2.09256 -0.00000 0.00004 -0.00006 -0.00003 2.09253 A66 2.10545 0.00003 0.00001 0.00007 0.00008 2.10553 A67 2.13545 -0.00003 -0.00007 0.00004 -0.00003 2.13542 A68 2.04218 -0.00001 0.00006 -0.00010 -0.00004 2.04213 A69 2.09179 0.00000 -0.00005 0.00008 0.00003 2.09182 A70 2.09012 0.00001 0.00000 -0.00001 -0.00001 2.09011 A71 2.10127 -0.00001 0.00005 -0.00008 -0.00002 2.10125 A72 2.06877 -0.00000 -0.00001 0.00001 0.00000 2.06877 A73 2.07440 0.00001 -0.00004 0.00008 0.00004 2.07444 A74 2.14002 -0.00001 0.00005 -0.00009 -0.00004 2.13998 A75 2.06183 0.00001 -0.00004 0.00007 0.00003 2.06186 A76 2.09866 -0.00000 0.00003 -0.00005 -0.00002 2.09864 A77 2.12269 -0.00000 0.00001 -0.00002 -0.00001 2.12268 A78 2.07914 -0.00001 0.00002 -0.00005 -0.00003 2.07911 A79 2.12295 -0.00000 0.00001 -0.00002 -0.00001 2.12294 A80 2.08110 0.00001 -0.00003 0.00007 0.00004 2.08113 A81 2.07839 -0.00002 -0.00002 -0.00003 -0.00005 2.07835 A82 2.05337 0.00001 0.00007 -0.00007 -0.00001 2.05337 A83 2.15141 0.00001 -0.00005 0.00010 0.00005 2.15147 A84 3.14167 -0.00007 0.00016 -0.00102 -0.00086 3.14082 A85 3.14179 0.00005 0.00040 0.00142 0.00182 3.14361 D1 -0.00090 0.00005 0.00064 0.00053 0.00117 0.00027 D2 3.11291 0.00003 0.00025 0.00058 0.00084 3.11375 D3 0.00794 -0.00005 -0.00066 -0.00056 -0.00122 0.00672 D4 -3.11350 -0.00002 -0.00026 -0.00016 -0.00042 -3.11392 D5 1.25545 0.00001 0.00111 -0.00035 0.00076 1.25621 D6 -0.85342 0.00000 0.00120 -0.00040 0.00080 -0.85262 D7 -2.95132 -0.00001 0.00116 -0.00043 0.00074 -2.95058 D8 0.00145 0.00000 -0.00010 0.00006 -0.00004 0.00141 D9 3.11619 0.00000 0.00042 0.00004 0.00046 3.11664 D10 -0.00230 0.00000 0.00011 -0.00001 0.00010 -0.00221 D11 -3.13581 0.00000 -0.00020 0.00026 0.00007 -3.13575 D12 -3.11401 -0.00000 -0.00048 0.00002 -0.00046 -3.11447 D13 0.03567 0.00000 -0.00079 0.00030 -0.00049 0.03517 D14 -1.56950 0.00000 0.00018 0.00057 0.00075 -1.56876 D15 2.57104 0.00000 0.00044 0.00027 0.00072 2.57175 D16 0.53052 0.00001 0.00034 0.00044 0.00078 0.53131 D17 1.53921 0.00001 0.00082 0.00054 0.00136 1.54058 D18 -0.60343 0.00000 0.00109 0.00024 0.00133 -0.60210 D19 -2.64394 0.00001 0.00098 0.00041 0.00140 -2.64255 D20 -0.00018 -0.00000 0.00006 -0.00008 -0.00002 -0.00020 D21 3.13429 0.00000 0.00005 0.00003 0.00008 3.13437 D22 -0.00114 0.00000 0.00000 0.00008 0.00008 -0.00107 D23 -3.13549 -0.00000 0.00001 -0.00004 -0.00003 -3.13551 D24 0.00202 -0.00000 -0.00007 -0.00003 -0.00010 0.00192 D25 3.13517 -0.00001 0.00025 -0.00032 -0.00007 3.13510 D26 -0.00640 -0.00003 -0.00043 -0.00035 -0.00078 -0.00718 D27 -3.11987 -0.00001 -0.00005 -0.00040 -0.00045 -3.12032 D28 0.01289 -0.00001 -0.00009 -0.00010 -0.00020 0.01269 D29 3.14153 0.00000 0.00014 0.00007 0.00022 -3.14144 D30 0.91660 0.00001 0.00064 -0.00029 0.00035 0.91696 D31 3.03285 0.00000 0.00074 -0.00048 0.00026 3.03311 D32 -1.13191 -0.00000 0.00056 -0.00037 0.00019 -1.13172 D33 3.04412 0.00001 0.00025 0.00015 0.00040 3.04452 D34 -1.12281 0.00000 0.00034 -0.00004 0.00030 -1.12251 D35 0.99561 -0.00000 0.00017 0.00007 0.00024 0.99585 D36 -1.14841 0.00000 0.00045 -0.00024 0.00021 -1.14820 D37 0.96784 -0.00000 0.00054 -0.00043 0.00011 0.96795 D38 3.08627 -0.00001 0.00037 -0.00032 0.00005 3.08631 D39 -1.05116 -0.00002 0.00046 -0.00008 0.00038 -1.05078 D40 1.07858 0.00000 0.00026 0.00008 0.00034 1.07892 D41 -3.13920 -0.00001 0.00036 -0.00006 0.00030 -3.13890 D42 3.12095 -0.00001 0.00048 -0.00003 0.00045 3.12140 D43 -1.03249 0.00000 0.00028 0.00012 0.00040 -1.03208 D44 1.03292 -0.00001 0.00038 -0.00002 0.00037 1.03328 D45 1.01091 0.00001 0.00059 -0.00003 0.00056 1.01148 D46 3.14066 0.00003 0.00039 0.00013 0.00052 3.14118 D47 -1.07712 0.00001 0.00049 -0.00001 0.00048 -1.07664 D48 -0.01196 0.00000 0.00013 0.00023 0.00036 -0.01159 D49 -3.13696 0.00000 0.00037 -0.00010 0.00027 -3.13669 D50 2.06597 0.00000 0.00015 0.00024 0.00039 2.06636 D51 -1.05903 0.00000 0.00038 -0.00009 0.00030 -1.05874 D52 -2.10797 -0.00000 -0.00006 0.00040 0.00034 -2.10763 D53 1.05021 0.00000 0.00017 0.00007 0.00024 1.05046 D54 1.00130 -0.00002 -0.00045 0.00060 0.00014 1.00145 D55 3.09580 -0.00001 -0.00049 0.00065 0.00016 3.09596 D56 -1.09577 -0.00002 -0.00037 0.00043 0.00006 -1.09571 D57 -1.14306 0.00002 -0.00041 0.00086 0.00045 -1.14262 D58 0.95143 0.00002 -0.00045 0.00091 0.00046 0.95189 D59 3.04305 0.00001 -0.00033 0.00069 0.00036 3.04341 D60 3.07761 0.00001 -0.00054 0.00092 0.00038 3.07799 D61 -1.11109 0.00001 -0.00058 0.00097 0.00040 -1.11069 D62 0.98053 0.00000 -0.00046 0.00075 0.00030 0.98083 D63 2.38572 0.00001 -0.00068 -0.00005 -0.00073 2.38498 D64 -0.78648 -0.00001 -0.00110 0.00000 -0.00110 -0.78757 D65 -1.74496 0.00000 -0.00065 -0.00026 -0.00091 -1.74587 D66 1.36603 -0.00001 -0.00107 -0.00020 -0.00127 1.36476 D67 0.32504 0.00001 -0.00056 -0.00029 -0.00085 0.32419 D68 -2.84715 -0.00001 -0.00098 -0.00023 -0.00121 -2.84836 D69 -0.01329 0.00004 0.00057 0.00050 0.00107 -0.01222 D70 -3.14087 0.00003 0.00031 0.00031 0.00062 -3.14025 D71 3.10618 0.00001 0.00013 0.00006 0.00019 3.10636 D72 -0.02141 -0.00001 -0.00012 -0.00014 -0.00026 -0.02167 D73 2.84469 -0.00000 -0.00007 0.00021 0.00014 2.84483 D74 -0.29917 -0.00000 -0.00006 0.00024 0.00018 -0.29899 D75 -0.31161 0.00001 0.00019 0.00041 0.00061 -0.31100 D76 2.82772 0.00001 0.00021 0.00045 0.00065 2.82837 D77 3.12850 0.00000 0.00002 0.00000 0.00003 3.12852 D78 -0.03122 0.00000 -0.00006 0.00016 0.00010 -0.03112 D79 -0.01085 -0.00000 0.00001 -0.00003 -0.00002 -0.01087 D80 3.11262 0.00000 -0.00007 0.00013 0.00005 3.11268 D81 -3.13167 -0.00000 -0.00001 -0.00003 -0.00004 -3.13172 D82 0.00258 -0.00000 0.00003 -0.00010 -0.00007 0.00251 D83 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D84 -3.14123 -0.00000 0.00004 -0.00007 -0.00002 -3.14126 D85 0.00655 0.00000 -0.00001 0.00006 0.00005 0.00660 D86 3.13904 0.00000 -0.00004 0.00008 0.00004 3.13907 D87 -3.11713 -0.00000 0.00007 -0.00009 -0.00003 -3.11715 D88 0.01536 -0.00000 0.00004 -0.00008 -0.00004 0.01532 D89 3.13937 -0.00000 -0.00002 -0.00007 -0.00009 3.13928 D90 0.00101 -0.00000 0.00001 -0.00007 -0.00006 0.00095 D91 0.00685 -0.00000 0.00001 -0.00009 -0.00008 0.00677 D92 -3.13151 -0.00000 0.00004 -0.00008 -0.00004 -3.13156 D93 3.14072 0.00000 0.00003 0.00005 0.00007 3.14079 D94 0.00221 0.00000 -0.00002 0.00009 0.00007 0.00228 D95 -0.00411 0.00000 -0.00000 0.00004 0.00004 -0.00407 D96 3.14056 0.00000 -0.00005 0.00009 0.00004 3.14061 D97 -0.00031 -0.00000 -0.00000 -0.00001 -0.00001 -0.00032 D98 -3.13452 0.00000 -0.00005 0.00006 0.00001 -3.13451 D99 3.13819 -0.00000 0.00004 -0.00006 -0.00001 3.13817 D100 0.00397 0.00000 -0.00000 0.00001 0.00001 0.00398 D101 -3.12599 0.00000 0.00003 -0.00011 -0.00007 -3.12606 D102 0.01407 0.00000 -0.00003 0.00007 0.00004 0.01412 D103 -0.00013 -0.00000 -0.00019 0.00021 0.00002 -0.00011 D104 3.13994 0.00000 -0.00025 0.00039 0.00014 3.14007 D105 -0.01281 0.00000 -0.00024 0.00046 0.00023 -0.01259 D106 3.12569 0.00000 0.00005 0.00000 0.00005 3.12574 D107 -3.13838 0.00000 -0.00001 0.00014 0.00013 -3.13825 D108 0.00012 0.00000 0.00027 -0.00032 -0.00005 0.00007 D109 3.14139 0.00000 0.00005 -0.00004 0.00001 3.14140 D110 0.00012 -0.00000 0.00001 -0.00002 -0.00001 0.00011 D111 0.00133 -0.00000 0.00012 -0.00022 -0.00010 0.00123 D112 -3.13993 -0.00000 0.00008 -0.00020 -0.00013 -3.14006 D113 -3.14136 0.00000 0.00006 -0.00005 0.00000 -3.14136 D114 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 D115 -0.00010 0.00000 0.00010 -0.00007 0.00003 -0.00007 D116 3.14126 0.00000 0.00004 -0.00005 -0.00000 3.14126 D117 0.00008 -0.00000 -0.00002 -0.00002 -0.00005 0.00003 D118 -3.14089 -0.00000 -0.00001 -0.00006 -0.00007 -3.14096 D119 -3.14127 -0.00000 0.00003 -0.00005 -0.00002 -3.14129 D120 0.00094 -0.00000 0.00004 -0.00008 -0.00004 0.00090 D121 3.13845 -0.00000 0.00011 -0.00023 -0.00011 3.13833 D122 -0.00010 0.00000 -0.00017 0.00023 0.00006 -0.00004 D123 -0.00375 -0.00000 0.00010 -0.00019 -0.00009 -0.00384 D124 3.14089 0.00000 -0.00018 0.00026 0.00008 3.14097 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.006309 0.000006 NO RMS Displacement 0.001049 0.000004 NO Predicted change in Energy=-3.858125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977031 7.925655 6.670410 2 9 0 -1.997474 10.815949 2.821854 3 9 0 2.359228 9.387313 -0.062202 4 8 0 1.085363 8.421231 4.461280 5 7 0 1.126803 11.192497 5.092738 6 7 0 2.133082 10.914357 5.952293 7 7 0 2.716472 12.605084 4.576033 8 7 0 -0.490625 7.382132 6.489390 9 7 0 3.766241 4.254704 11.993961 10 6 0 3.058523 11.784636 5.603208 11 6 0 1.496351 12.199739 4.282964 12 6 0 -0.103004 10.427899 5.112493 13 6 0 -0.055785 9.191728 4.175560 14 6 0 -1.349693 8.336506 4.371181 15 6 0 -1.363437 7.113934 3.442822 16 6 0 -1.475908 7.878269 5.801119 17 6 0 -2.192895 7.230397 8.032757 18 6 0 -0.873329 7.014860 7.765101 19 6 0 2.984580 4.724456 11.281588 20 6 0 0.122137 6.433110 8.682846 21 6 0 -0.113699 6.375110 10.060542 22 6 0 0.818427 5.813692 10.915035 23 6 0 2.014116 5.304793 10.399276 24 6 0 2.264933 5.365136 9.026059 25 6 0 1.323736 5.925701 8.179429 26 6 0 0.065182 9.651226 2.725917 27 6 0 1.174355 9.300598 1.960577 28 6 0 1.276233 9.741670 0.652948 29 6 0 0.310459 10.530698 0.055085 30 6 0 -0.801359 10.887944 0.807278 31 6 0 -0.900422 10.445915 2.113005 32 1 0 4.011809 11.834723 6.110347 33 1 0 0.852684 12.601727 3.513971 34 1 0 0.924950 7.985283 5.320302 35 1 0 -2.207998 8.969579 4.137257 36 1 0 -2.743018 7.004851 8.933458 37 1 0 -1.026713 6.786875 10.475063 38 1 0 0.629269 5.774668 11.981364 39 1 0 3.192694 4.971038 8.627906 40 1 0 1.513106 5.967583 7.114111 41 1 0 1.951898 8.685918 2.392710 42 1 0 0.429494 10.854712 -0.971542 43 1 0 -1.592075 11.503497 0.395539 44 1 0 -0.928565 11.082841 4.834649 45 1 0 -0.245739 10.104144 6.142788 46 1 0 -0.478061 6.500043 3.615950 47 1 0 -2.251480 6.505965 3.627349 48 1 0 -1.373174 7.422624 2.396193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911691 0.000000 3 F 8.714366 5.416607 0.000000 4 O 4.650688 4.233944 4.797701 0.000000 5 N 5.477478 3.880697 5.599194 2.842599 0.000000 6 N 5.963328 5.183707 6.209441 3.088124 1.352328 7 N 7.661557 5.338486 5.656403 4.492027 2.188478 8 N 2.551548 5.245237 7.420632 2.770685 4.368705 9 N 9.342794 12.664829 13.178560 9.016004 10.135407 10 C 7.242829 5.851272 6.191368 4.063232 2.083926 11 C 6.631655 4.031939 5.247358 3.804974 1.344187 12 C 4.116839 2.997770 5.824335 2.421365 1.448249 13 C 4.044861 2.870674 4.881513 1.406244 2.498561 14 C 2.846661 2.994607 5.874962 2.438195 3.848423 15 C 3.698634 3.806904 5.595684 2.956840 5.055511 16 C 1.735304 4.216398 7.166870 2.941104 4.273174 17 C 1.718791 6.328339 9.534279 4.992044 5.946624 18 C 2.540365 6.336218 8.794580 4.090182 5.347401 19 C 8.188494 11.553970 12.280671 7.986849 9.142687 20 C 3.985277 7.619269 9.497777 4.764667 6.045659 21 C 4.700623 8.698751 10.847059 6.080798 7.030301 22 C 6.073116 9.922270 11.646655 6.965735 7.932577 23 C 6.759062 10.192302 11.235150 6.770123 7.975696 24 C 6.291544 9.293634 9.938979 5.618568 7.122112 25 C 4.977303 7.978005 8.998861 4.484320 6.107829 26 C 5.271781 2.370724 3.620208 2.359056 3.017350 27 C 6.427053 3.619197 2.345864 2.652305 3.659505 28 C 7.589335 4.071288 1.345320 4.035268 4.673218 29 C 7.833030 3.614268 2.349157 4.946199 5.146101 30 C 6.919900 2.344012 3.605162 4.795427 4.709111 31 C 5.606599 1.357540 4.059246 3.681995 3.680467 32 H 8.027351 6.925573 6.842602 4.789095 3.125898 33 H 6.818759 3.433865 5.038963 4.292795 2.133912 34 H 4.129383 4.774461 5.744057 0.976576 3.221607 35 H 2.845708 2.276771 6.218481 3.354386 4.120098 36 H 2.454390 7.240995 10.612773 6.054999 6.874811 37 H 4.424471 8.703299 11.369293 6.580089 7.281246 38 H 6.770405 10.780117 12.692181 7.985236 8.778017 39 H 7.115270 9.737097 9.783462 5.805639 7.447944 40 H 4.918561 7.365751 7.994370 3.638800 5.615594 41 H 6.570469 4.507631 2.585434 2.258301 3.775430 42 H 8.864717 4.503502 2.589214 5.988952 6.113578 43 H 7.354798 2.554227 4.505614 5.761883 5.436240 44 H 4.187369 2.294589 6.137063 3.358494 2.074409 45 H 3.533293 3.821498 6.767688 2.726078 2.042300 46 H 4.196063 4.643948 5.469492 2.617221 5.174516 47 H 3.435427 4.391959 6.570661 3.936777 5.960180 48 H 4.592856 3.476434 4.882063 3.362471 5.266231 6 7 8 9 10 6 N 0.000000 7 N 2.256767 0.000000 8 N 4.432710 6.420719 0.000000 9 N 9.138925 11.218580 7.629025 0.000000 10 C 1.317455 1.358390 5.723968 9.901640 0.000000 11 C 2.200975 1.318669 5.659128 11.302011 2.087040 12 C 2.437618 3.602411 3.364935 10.021676 3.475167 13 C 3.303841 4.415516 2.969433 10.005473 4.296541 14 C 4.612478 5.898849 2.477021 10.046923 5.730608 15 C 5.741629 6.934158 3.180457 10.373561 6.785017 16 C 4.718633 6.435812 1.300250 8.886037 5.988317 17 C 6.050947 8.058417 2.302765 7.749657 7.363504 18 C 5.246985 7.369358 1.381589 6.857648 6.548588 19 C 8.212265 10.350876 6.488871 1.157211 9.060662 20 C 5.619733 7.854283 2.467260 5.384091 6.837059 21 C 6.521541 8.769395 3.729517 4.825782 7.693751 22 C 7.236982 9.482011 4.874419 3.504873 8.299742 23 C 7.159401 9.364706 5.086873 2.591457 8.129048 24 C 6.345019 8.510198 4.253947 3.506483 7.318174 25 C 5.522849 7.716109 2.875644 4.827910 6.631254 26 C 4.034999 4.379218 4.429609 11.345348 4.668012 27 C 4.411028 4.487578 5.192574 11.525959 4.794715 28 C 5.494765 5.065967 6.538598 12.842333 5.644054 29 C 6.184352 5.525482 7.208015 13.923624 6.317111 30 C 5.923075 5.433895 6.683836 13.784220 6.221228 31 C 4.915457 4.879594 5.357932 12.559543 5.444900 32 H 2.098016 2.150691 6.343591 9.598641 1.080950 33 H 3.229869 2.145155 6.156441 12.250382 3.146152 34 H 3.230862 5.010594 1.932463 8.156463 4.366607 35 H 5.091315 6.136760 3.316909 10.938436 6.148968 36 H 6.924444 8.952977 3.345009 7.700678 8.221605 37 H 6.890272 9.091839 4.065379 5.629508 8.087134 38 H 8.063967 10.288340 5.830942 3.485835 9.094057 39 H 6.603387 8.655815 4.894228 3.488899 7.455999 40 H 5.119059 7.207382 2.531040 5.641233 6.205582 41 H 4.203499 4.550971 4.944549 10.729004 4.597170 42 H 7.130586 6.250572 8.280757 14.926428 7.141700 43 H 6.715757 6.103573 7.438673 14.689450 6.987626 44 H 3.263617 3.958586 4.077402 10.950818 4.120688 45 H 2.520222 4.181401 2.754896 9.195007 3.746111 46 H 5.635844 6.956891 3.005811 9.656434 6.662098 47 H 6.638047 7.923371 3.472687 10.548997 7.743676 48 H 6.093593 6.952324 4.187457 11.338715 6.996573 11 12 13 14 15 11 C 0.000000 12 C 2.526949 0.000000 13 C 3.386560 1.551835 0.000000 14 C 4.799200 2.545133 1.563289 0.000000 15 C 5.894882 3.919037 2.562047 1.535161 0.000000 16 C 5.460241 2.976523 2.526731 1.506863 2.481617 17 C 7.236425 4.808285 4.826181 3.916836 4.665733 18 C 6.680092 4.390736 4.276907 3.673195 4.351105 19 C 10.347725 8.950986 8.927260 8.921129 9.276912 20 C 7.382509 5.362504 5.287463 4.937576 5.488926 21 C 8.360561 6.395968 6.524547 6.143581 6.775096 22 C 9.231768 7.470571 7.589196 7.340801 7.892093 23 C 9.231340 7.660188 7.624133 7.539524 7.941858 24 C 8.354607 6.823100 6.599688 6.600186 6.884468 25 C 7.387543 5.631294 5.347988 5.240416 5.573889 26 C 3.311731 2.515403 1.525528 2.537174 2.998792 27 C 3.728563 3.582880 2.535991 3.620954 3.663187 28 C 4.389484 4.718129 3.805982 4.763951 4.653628 29 C 4.697553 5.075322 4.348021 5.118522 5.094405 30 C 4.368142 4.385683 3.844262 4.417229 4.637367 31 C 3.678199 3.103728 2.557446 3.122628 3.617304 32 H 3.130510 4.461675 5.222465 6.633847 7.635103 33 H 1.080394 2.862541 3.590419 4.876206 5.918794 34 H 4.377694 2.658241 1.930748 2.489617 3.085595 35 H 4.917049 2.740216 2.163987 1.091874 2.153820 36 H 8.160038 5.769464 5.885682 4.952679 5.662352 37 H 8.602734 6.547324 6.812470 6.305794 7.047890 38 H 10.064728 8.328876 8.548461 8.270078 8.869680 39 H 8.602919 7.279910 6.941918 7.076677 7.227408 40 H 6.845104 5.149049 4.635905 4.618558 4.802810 41 H 4.015909 3.828099 2.732250 3.864834 3.816453 42 H 5.527849 6.122189 5.430807 6.168594 6.057609 43 H 5.013502 5.062005 4.689672 5.088645 5.348501 44 H 2.726176 1.089816 2.184594 2.816826 4.228300 45 H 3.299294 1.089357 2.176826 2.735297 4.180959 46 H 6.068752 4.219996 2.781484 2.168574 1.091205 47 H 6.848002 4.712024 3.512113 2.171954 1.091924 48 H 5.883444 4.245385 2.833971 2.176307 1.091245 16 17 18 19 20 16 C 0.000000 17 C 2.431874 0.000000 18 C 2.228407 1.363579 0.000000 19 C 7.738089 6.606125 5.700447 0.000000 20 C 3.598136 2.533309 1.473650 4.226882 0.000000 21 C 4.717816 3.027620 2.501074 3.716846 1.398939 22 C 5.973156 4.402572 3.771860 2.452145 2.418918 23 C 6.320292 5.196855 4.266210 1.434247 2.792636 24 C 5.541658 4.933364 3.763017 2.452707 2.418665 25 C 4.160155 3.753722 2.486972 3.718169 1.398117 26 C 3.869781 6.254748 5.764078 10.295409 6.770858 27 C 4.878185 7.245376 6.565829 10.540362 7.383668 28 C 6.127823 8.532463 7.914470 11.876820 8.761151 29 C 6.575972 8.988994 8.556098 12.918891 9.553217 30 C 5.869549 8.217151 7.963495 12.729221 9.095216 31 C 4.530582 6.859555 6.612039 11.484391 7.766018 32 H 6.772311 7.962024 7.059311 8.851713 7.136156 33 H 5.741468 7.651547 7.229406 11.266421 8.081016 34 H 2.450869 4.200979 3.186310 7.100140 3.789519 35 H 2.120224 4.266134 4.331687 9.799255 5.703121 36 H 3.489982 1.079245 2.204744 6.596915 2.932372 37 H 4.820650 2.742544 2.723857 4.581978 2.158019 38 H 6.859471 5.067076 4.644649 2.672100 3.401610 39 H 6.183734 5.870560 4.631867 2.673227 3.401323 40 H 3.782707 4.021573 2.686196 4.591129 2.147659 41 H 4.900960 7.148984 6.295787 9.786304 6.927408 42 H 7.639287 10.054351 9.631756 13.937276 10.623193 43 H 6.509691 8.771970 8.658804 13.616432 9.865435 44 H 3.391598 5.164083 5.013888 9.864319 6.126386 45 H 2.566043 3.952445 3.545341 8.110688 4.479254 46 H 2.769507 4.793981 4.199610 8.596778 5.102759 47 H 2.685146 4.464958 4.390816 9.443382 5.585465 48 H 3.436814 5.699100 5.407521 10.257698 6.537362 21 22 23 24 25 21 C 0.000000 22 C 1.383549 0.000000 23 C 2.405809 1.398091 0.000000 24 C 2.783540 2.421118 1.397238 0.000000 25 C 2.409725 2.784138 2.406215 1.384510 0.000000 26 C 8.035027 9.075004 9.031626 7.931032 6.723413 27 C 8.707870 9.616004 9.374610 8.160776 7.077173 28 C 10.088036 10.997683 10.734117 9.499504 8.438708 29 C 10.842417 11.851021 11.713873 10.534770 9.393492 30 C 10.318015 11.425344 11.450105 10.365901 9.137204 31 C 8.964024 10.093942 10.177817 9.144621 7.885475 32 H 7.901344 8.338797 8.063850 7.308112 6.813470 33 H 9.086378 10.042627 10.099584 9.205749 8.158291 34 H 5.112859 6.002349 5.845279 4.732162 3.546197 35 H 6.797254 8.065801 8.394629 7.543176 6.170696 36 H 2.929199 4.246103 5.260147 5.270371 4.274530 37 H 1.083961 2.131948 3.383630 3.867284 3.396493 38 H 2.145248 1.083680 2.154434 3.402491 3.867791 39 H 3.867312 3.402672 2.153646 1.083781 2.146047 40 H 3.390285 3.866948 3.388600 2.140965 1.082829 41 H 8.270561 9.064462 8.691431 7.424749 6.442011 42 H 11.919260 12.917192 12.751789 11.552329 10.432405 43 H 11.040753 12.200172 12.308668 11.271285 10.010130 44 H 7.080728 8.233287 8.544606 7.775507 6.546488 45 H 5.410354 6.504980 6.801353 6.088918 4.906174 46 H 6.456093 7.445039 7.324826 6.171006 4.939806 47 H 6.780355 7.938132 8.093029 7.130607 5.817242 48 H 7.837462 8.942173 8.944735 7.837360 6.554382 26 27 28 29 30 26 C 0.000000 27 C 1.392462 0.000000 28 C 2.402504 1.383769 0.000000 29 C 2.822584 2.427007 1.383013 0.000000 30 C 2.441626 2.784459 2.377845 1.389085 0.000000 31 C 1.392689 2.374802 2.713956 2.389238 1.382073 32 H 5.638962 5.629700 6.453483 7.215724 7.223953 33 H 3.153831 3.662507 4.067527 4.067808 3.605426 34 H 3.200844 3.616630 4.999249 5.880412 5.636751 35 H 2.761135 4.035818 4.987625 5.044190 4.092373 36 H 7.309094 8.320898 9.602677 10.029000 9.213211 37 H 8.333426 9.146583 10.512293 11.152586 10.504076 38 H 10.050334 10.636987 12.020345 12.843583 12.371439 39 H 8.155916 8.201955 9.488504 10.616514 10.588883 40 H 5.909480 6.146760 7.486419 8.491068 8.327235 41 H 2.145355 1.081270 2.144273 3.400299 3.865609 42 H 3.905420 3.401089 2.143547 1.083105 2.163401 43 H 3.407062 3.867201 3.376016 2.163766 1.083359 44 H 2.735654 3.982330 4.913908 4.968327 4.034090 45 H 3.460754 4.489237 5.708426 6.127923 5.421321 46 H 3.319221 3.648815 4.729173 5.435781 5.219851 47 H 4.009011 4.724876 5.635744 5.960124 5.409010 48 H 2.672873 3.194755 3.928898 4.239756 3.854876 31 32 33 34 35 31 C 0.000000 32 H 6.483637 0.000000 33 H 3.111851 4.160472 0.000000 34 H 4.435476 4.997105 4.957783 0.000000 35 H 2.826113 7.126579 4.790487 3.490530 0.000000 36 H 7.858413 8.770707 8.580498 5.241196 5.210561 37 H 9.128446 8.361711 9.262907 5.640632 6.806424 38 H 11.024746 9.090363 10.879127 7.024529 8.932388 39 H 9.443083 7.356577 9.479209 5.016830 8.082186 40 H 7.133837 6.455571 7.576875 2.763113 5.632074 41 H 3.363266 5.289521 4.218894 3.180614 4.519806 42 H 3.383818 7.996658 4.832285 6.932993 6.050613 43 H 2.132265 8.010759 4.111882 6.554886 4.560762 44 H 2.795320 5.157521 2.687760 3.642286 2.566940 45 H 4.096897 4.595940 3.788817 2.556671 3.026525 46 H 4.243482 7.405387 6.245946 2.660676 3.059911 47 H 4.431907 8.590095 6.841565 3.891553 2.516206 48 H 3.073105 7.890475 5.746911 3.761433 2.474127 36 37 38 39 40 36 H 0.000000 37 H 2.317274 0.000000 38 H 4.709077 2.456784 0.000000 39 H 6.281914 4.951025 4.296819 0.000000 40 H 4.743474 4.291610 4.950610 2.470970 0.000000 41 H 8.224939 8.820596 10.107770 7.363258 5.465666 42 H 11.090324 12.234892 13.914903 11.593200 9.509785 43 H 9.718979 11.142843 13.114313 11.547246 9.242711 44 H 6.059908 7.090785 9.037649 8.290218 6.109302 45 H 4.861056 5.512059 7.321132 6.659385 4.598711 46 H 5.801789 6.886996 8.469504 6.397812 4.060220 47 H 5.352130 6.962050 8.866966 7.549874 5.159406 48 H 6.692298 8.111248 9.929806 8.105040 5.718960 41 42 43 44 45 41 H 0.000000 42 H 4.282472 0.000000 43 H 4.948454 2.525188 0.000000 44 H 4.472737 5.967262 4.508092 0.000000 45 H 4.572096 7.185609 6.066439 1.770686 0.000000 46 H 3.489852 6.389983 6.053646 4.763426 4.407769 47 H 4.893354 6.873792 5.987882 4.914822 4.826730 48 H 3.556969 5.135219 4.550171 4.420513 4.743273 46 47 48 46 H 0.000000 47 H 1.773466 0.000000 48 H 1.772059 1.768454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302148 0.0724487 0.0654603 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991495944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000169 0.000313 -0.000381 Rot= 1.000000 -0.000011 0.000004 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2784 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 2231. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453682 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008864 0.000025583 0.000006645 2 9 0.000005031 -0.000012678 -0.000002805 3 9 0.000013461 -0.000004447 -0.000005690 4 8 0.000008252 -0.000011040 -0.000012632 5 7 0.000008484 0.000035632 -0.000017369 6 7 0.000004605 -0.000005976 0.000014274 7 7 0.000006408 0.000025708 -0.000016153 8 7 -0.000012117 -0.000004153 0.000014535 9 7 0.000033288 0.000025822 0.000014883 10 6 -0.000025231 -0.000030886 0.000008156 11 6 0.000015914 -0.000004843 0.000000084 12 6 -0.000009180 -0.000028111 0.000010326 13 6 0.000010033 0.000030508 -0.000019207 14 6 -0.000045659 -0.000028011 -0.000016281 15 6 0.000023581 0.000006393 -0.000000980 16 6 0.000015975 -0.000000375 -0.000012292 17 6 0.000000332 -0.000010921 -0.000025439 18 6 0.000010549 0.000005197 0.000008396 19 6 -0.000052871 -0.000060318 -0.000018446 20 6 0.000002050 0.000000360 0.000004381 21 6 -0.000006727 -0.000001245 -0.000018109 22 6 0.000024611 -0.000009387 0.000013554 23 6 0.000006620 0.000032557 0.000002872 24 6 0.000017662 -0.000007991 0.000011778 25 6 -0.000015822 0.000005538 0.000000808 26 6 -0.000019410 0.000002555 0.000017344 27 6 -0.000003852 0.000009487 -0.000008766 28 6 -0.000000354 0.000000826 0.000021444 29 6 -0.000014534 -0.000001660 0.000002986 30 6 0.000003628 0.000003654 -0.000013745 31 6 0.000005124 -0.000000896 0.000031682 32 1 -0.000000689 0.000000698 -0.000002361 33 1 -0.000007448 -0.000000296 0.000006589 34 1 0.000012714 0.000002701 0.000011470 35 1 -0.000003401 -0.000002772 0.000002656 36 1 0.000001724 -0.000001113 -0.000004016 37 1 0.000001883 -0.000004295 -0.000003190 38 1 0.000002697 -0.000000319 -0.000006271 39 1 -0.000006418 0.000002799 0.000003355 40 1 -0.000006373 0.000000698 0.000001271 41 1 0.000006493 -0.000005544 -0.000003212 42 1 0.000000419 0.000002099 -0.000001732 43 1 0.000004092 0.000000472 0.000000026 44 1 0.000008812 0.000002648 -0.000002370 45 1 0.000002831 0.000010384 -0.000000408 46 1 -0.000009032 -0.000003704 -0.000005282 47 1 -0.000007179 0.000001169 -0.000000632 48 1 -0.000002112 0.000007495 0.000007875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060318 RMS 0.000014487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071799 RMS 0.000009129 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.31D-07 DEPred=-3.86D-07 R= 5.99D-01 Trust test= 5.99D-01 RLast= 5.66D-03 DXMaxT set to 1.78D-01 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00301 0.00331 0.00758 0.00964 Eigenvalues --- 0.01067 0.01115 0.01293 0.01568 0.01614 Eigenvalues --- 0.01807 0.01812 0.01970 0.02115 0.02125 Eigenvalues --- 0.02147 0.02181 0.02183 0.02212 0.02213 Eigenvalues --- 0.02226 0.02228 0.02238 0.02244 0.02248 Eigenvalues --- 0.02263 0.02272 0.02277 0.02291 0.02302 Eigenvalues --- 0.02322 0.02401 0.02485 0.02529 0.02572 Eigenvalues --- 0.03105 0.04410 0.04561 0.04766 0.05126 Eigenvalues --- 0.05421 0.05546 0.05618 0.05855 0.06086 Eigenvalues --- 0.06964 0.08031 0.08348 0.09614 0.12753 Eigenvalues --- 0.15599 0.15853 0.15970 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16021 0.16114 0.16326 0.17288 Eigenvalues --- 0.18740 0.19215 0.20826 0.22020 0.22034 Eigenvalues --- 0.22352 0.22901 0.23182 0.23505 0.23675 Eigenvalues --- 0.23799 0.24323 0.24669 0.24886 0.24991 Eigenvalues --- 0.24994 0.25016 0.25173 0.25352 0.25856 Eigenvalues --- 0.26340 0.27825 0.28977 0.29607 0.30509 Eigenvalues --- 0.30720 0.32791 0.33357 0.34572 0.34650 Eigenvalues --- 0.34698 0.34746 0.34944 0.35043 0.35394 Eigenvalues --- 0.35471 0.35533 0.35575 0.35596 0.35614 Eigenvalues --- 0.35653 0.35839 0.35932 0.36095 0.36279 Eigenvalues --- 0.38529 0.39993 0.40311 0.42180 0.42792 Eigenvalues --- 0.43355 0.43520 0.44524 0.46081 0.46575 Eigenvalues --- 0.47013 0.47082 0.47228 0.47334 0.47672 Eigenvalues --- 0.48213 0.48569 0.49212 0.50591 0.52311 Eigenvalues --- 0.52424 0.53215 0.54075 0.55969 0.60123 Eigenvalues --- 0.64413 0.65104 1.29826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.53074775D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90756 0.28995 -0.06057 -0.07833 -0.04462 RFO-DIIS coefs: -0.03645 0.01058 0.00543 0.00440 0.00205 Iteration 1 RMS(Cart)= 0.00087148 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27925 0.00000 -0.00002 0.00002 -0.00001 3.27924 R2 3.24804 -0.00000 0.00000 -0.00001 -0.00001 3.24803 R3 2.56538 -0.00001 0.00002 -0.00003 -0.00001 2.56537 R4 2.54229 0.00002 -0.00004 0.00004 0.00000 2.54229 R5 2.65742 0.00002 -0.00008 0.00011 0.00003 2.65744 R6 1.84546 0.00001 -0.00002 0.00002 -0.00001 1.84546 R7 2.55553 -0.00000 0.00002 -0.00005 -0.00002 2.55551 R8 2.54014 -0.00000 -0.00000 0.00002 0.00002 2.54016 R9 2.73679 0.00001 -0.00003 0.00005 0.00003 2.73682 R10 2.48963 -0.00001 0.00002 -0.00003 -0.00002 2.48961 R11 2.56698 0.00002 -0.00001 0.00005 0.00004 2.56702 R12 2.49192 -0.00000 0.00002 -0.00004 -0.00001 2.49191 R13 2.45712 0.00001 0.00002 0.00001 0.00003 2.45715 R14 2.61083 -0.00000 0.00000 -0.00001 -0.00001 2.61082 R15 2.18681 0.00002 -0.00000 0.00002 0.00002 2.18683 R16 2.04270 -0.00000 0.00001 -0.00002 -0.00001 2.04269 R17 2.04165 0.00000 0.00000 -0.00001 -0.00001 2.04164 R18 2.93254 0.00000 0.00002 0.00000 0.00002 2.93257 R19 2.05945 -0.00000 -0.00001 -0.00001 -0.00002 2.05943 R20 2.05859 -0.00000 0.00000 -0.00001 -0.00001 2.05857 R21 2.95419 0.00003 0.00002 0.00010 0.00011 2.95430 R22 2.88283 -0.00004 0.00006 -0.00010 -0.00004 2.88279 R23 2.90103 -0.00001 -0.00000 -0.00002 -0.00002 2.90102 R24 2.84756 -0.00000 0.00004 -0.00007 -0.00003 2.84753 R25 2.06334 0.00000 -0.00000 -0.00002 -0.00002 2.06333 R26 2.06208 -0.00001 -0.00000 -0.00001 -0.00001 2.06207 R27 2.06344 0.00001 -0.00001 0.00001 -0.00000 2.06343 R28 2.06216 -0.00001 0.00002 -0.00002 -0.00001 2.06215 R29 2.57679 -0.00000 -0.00000 0.00001 0.00001 2.57680 R30 2.03948 -0.00000 0.00001 -0.00001 -0.00000 2.03947 R31 2.78479 0.00001 -0.00001 0.00005 0.00003 2.78483 R32 2.71033 -0.00000 -0.00001 -0.00002 -0.00003 2.71031 R33 2.64361 -0.00001 0.00002 -0.00000 0.00001 2.64362 R34 2.64206 -0.00001 0.00003 -0.00001 0.00002 2.64207 R35 2.61453 0.00002 -0.00003 0.00004 0.00001 2.61454 R36 2.04839 -0.00000 0.00000 -0.00002 -0.00001 2.04838 R37 2.64201 -0.00002 0.00003 -0.00003 0.00001 2.64202 R38 2.04786 -0.00001 0.00001 -0.00002 -0.00001 2.04785 R39 2.64040 -0.00001 0.00001 -0.00001 0.00001 2.64040 R40 2.61635 0.00002 -0.00003 0.00004 0.00001 2.61636 R41 2.04805 -0.00001 0.00001 -0.00002 -0.00001 2.04804 R42 2.04625 -0.00000 0.00000 -0.00001 -0.00001 2.04624 R43 2.63137 0.00000 -0.00000 0.00001 0.00001 2.63138 R44 2.63180 -0.00002 0.00002 -0.00005 -0.00004 2.63176 R45 2.61494 -0.00001 0.00002 -0.00003 -0.00001 2.61494 R46 2.04330 0.00001 -0.00001 0.00002 0.00001 2.04332 R47 2.61352 0.00001 0.00000 0.00002 0.00002 2.61354 R48 2.62499 -0.00000 -0.00000 -0.00001 -0.00001 2.62498 R49 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R50 2.61174 0.00001 -0.00001 0.00003 0.00001 2.61175 R51 2.04725 -0.00000 0.00000 -0.00001 -0.00001 2.04724 A1 1.56216 -0.00001 0.00005 -0.00008 -0.00003 1.56214 A2 1.86504 0.00002 -0.00012 0.00025 0.00013 1.86517 A3 1.90970 0.00001 -0.00009 0.00013 0.00004 1.90974 A4 2.11136 -0.00002 0.00014 -0.00018 -0.00005 2.11131 A5 2.26176 0.00001 -0.00004 0.00005 0.00002 2.26178 A6 1.79099 -0.00001 0.00017 -0.00022 -0.00005 1.79094 A7 1.78788 -0.00002 0.00014 -0.00018 -0.00004 1.78784 A8 1.96092 0.00001 -0.00000 -0.00001 -0.00002 1.96090 A9 2.00695 0.00002 -0.00019 0.00025 0.00006 2.00701 A10 2.12443 -0.00001 0.00009 -0.00012 -0.00003 2.12440 A11 2.15178 -0.00001 0.00010 -0.00013 -0.00003 2.15175 A12 1.92925 0.00000 -0.00003 0.00003 0.00000 1.92925 A13 2.14576 -0.00001 -0.00002 -0.00004 -0.00006 2.14571 A14 2.20814 0.00001 0.00005 0.00001 0.00006 2.20820 A15 1.96761 -0.00000 -0.00006 0.00004 -0.00002 1.96759 A16 1.89918 -0.00001 0.00000 -0.00006 -0.00005 1.89912 A17 1.85570 -0.00000 0.00010 -0.00003 0.00007 1.85577 A18 1.92607 0.00000 -0.00004 0.00002 -0.00002 1.92605 A19 1.91587 0.00001 0.00003 0.00003 0.00006 1.91593 A20 1.89703 -0.00000 -0.00003 -0.00000 -0.00003 1.89699 A21 1.91610 -0.00000 0.00003 0.00001 0.00004 1.91613 A22 1.92462 0.00001 -0.00004 0.00009 0.00005 1.92467 A23 1.86895 -0.00000 0.00000 0.00004 0.00005 1.86900 A24 1.91245 0.00001 0.00004 -0.00002 0.00002 1.91248 A25 1.91368 -0.00000 -0.00000 -0.00010 -0.00010 1.91357 A26 1.92764 -0.00001 -0.00003 -0.00003 -0.00005 1.92759 A27 1.94702 -0.00000 -0.00007 0.00005 -0.00002 1.94700 A28 1.93311 0.00000 0.00004 -0.00013 -0.00009 1.93302 A29 1.88245 -0.00000 -0.00001 0.00007 0.00006 1.88250 A30 1.90809 0.00001 0.00003 0.00010 0.00013 1.90821 A31 1.90197 -0.00000 -0.00002 -0.00001 -0.00003 1.90193 A32 1.88997 -0.00001 0.00004 -0.00008 -0.00004 1.88992 A33 1.92284 0.00002 -0.00005 0.00016 0.00010 1.92295 A34 1.92677 -0.00000 0.00001 -0.00005 -0.00004 1.92673 A35 1.93350 -0.00002 0.00003 -0.00011 -0.00007 1.93343 A36 1.89634 -0.00000 0.00001 -0.00000 0.00001 1.89635 A37 1.89500 0.00000 -0.00001 0.00004 0.00003 1.89503 A38 1.88844 0.00000 0.00002 -0.00003 -0.00002 1.88842 A39 1.98314 -0.00000 -0.00004 0.00006 0.00002 1.98316 A40 2.14067 -0.00003 0.00012 -0.00012 0.00000 2.14067 A41 2.15901 0.00003 -0.00008 0.00005 -0.00003 2.15899 A42 1.92820 0.00002 -0.00006 0.00010 0.00004 1.92824 A43 2.11003 -0.00001 0.00003 -0.00005 -0.00003 2.11001 A44 2.24472 -0.00001 0.00004 -0.00005 -0.00001 2.24471 A45 1.99028 -0.00001 0.00005 -0.00006 -0.00002 1.99026 A46 2.08618 0.00001 -0.00003 0.00005 0.00002 2.08620 A47 2.20665 0.00000 -0.00002 0.00001 -0.00000 2.20665 A48 2.11274 0.00001 -0.00001 0.00003 0.00002 2.11276 A49 2.09392 0.00000 -0.00002 0.00001 -0.00001 2.09392 A50 2.07652 -0.00001 0.00003 -0.00004 -0.00001 2.07651 A51 2.10770 0.00001 -0.00002 0.00002 0.00001 2.10771 A52 2.09769 -0.00000 0.00002 -0.00002 0.00000 2.09769 A53 2.07766 -0.00000 -0.00000 -0.00000 -0.00001 2.07765 A54 2.08984 0.00000 -0.00001 -0.00001 -0.00002 2.08983 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D80 3.11268 0.00000 -0.00000 0.00005 0.00005 3.11273 D81 -3.13172 -0.00000 0.00002 -0.00005 -0.00003 -3.13175 D82 0.00251 -0.00000 0.00001 -0.00005 -0.00004 0.00248 D83 0.00770 -0.00000 0.00000 -0.00003 -0.00002 0.00768 D84 -3.14126 -0.00000 0.00000 -0.00003 -0.00003 -3.14128 D85 0.00660 -0.00000 0.00000 -0.00004 -0.00003 0.00656 D86 3.13907 -0.00000 0.00002 -0.00001 0.00000 3.13908 D87 -3.11715 -0.00000 -0.00001 -0.00005 -0.00005 -3.11721 D88 0.01532 -0.00000 0.00001 -0.00003 -0.00002 0.01530 D89 3.13928 0.00000 0.00004 0.00002 0.00006 3.13934 D90 0.00095 0.00000 0.00001 0.00002 0.00003 0.00098 D91 0.00677 0.00000 0.00002 0.00000 0.00002 0.00680 D92 -3.13156 0.00000 -0.00001 -0.00000 -0.00001 -3.13156 D93 3.14079 -0.00000 -0.00004 -0.00001 -0.00005 3.14074 D94 0.00228 -0.00000 -0.00003 -0.00000 -0.00003 0.00225 D95 -0.00407 -0.00000 -0.00002 -0.00000 -0.00002 -0.00409 D96 3.14061 -0.00000 0.00000 0.00000 0.00000 3.14061 D97 -0.00032 0.00000 0.00001 0.00001 0.00002 -0.00030 D98 -3.13451 0.00000 0.00001 0.00001 0.00002 -3.13449 D99 3.13817 -0.00000 -0.00001 0.00000 -0.00000 3.13817 D100 0.00398 0.00000 -0.00001 0.00001 0.00000 0.00399 D101 -3.12606 0.00000 -0.00009 0.00008 -0.00001 -3.12607 D102 0.01412 0.00000 -0.00012 0.00016 0.00004 0.01416 D103 -0.00011 0.00000 0.00008 -0.00008 -0.00000 -0.00011 D104 3.14007 0.00000 0.00005 -0.00000 0.00004 3.14012 D105 -0.01259 -0.00001 0.00002 -0.00009 -0.00007 -0.01266 D106 3.12574 0.00000 0.00007 -0.00003 0.00004 3.12578 D107 -3.13825 -0.00001 -0.00015 0.00007 -0.00008 -3.13833 D108 0.00007 0.00000 -0.00010 0.00014 0.00004 0.00011 D109 3.14140 -0.00000 -0.00003 0.00004 0.00000 3.14140 D110 0.00011 -0.00000 0.00001 -0.00006 -0.00005 0.00006 D111 0.00123 -0.00000 -0.00000 -0.00004 -0.00004 0.00118 D112 -3.14006 -0.00000 0.00004 -0.00014 -0.00010 -3.14016 D113 -3.14136 0.00000 -0.00004 0.00006 0.00002 -3.14134 D114 -0.00003 -0.00000 0.00003 -0.00006 -0.00003 -0.00005 D115 -0.00007 0.00000 -0.00008 0.00015 0.00008 0.00001 D116 3.14126 0.00000 -0.00001 0.00004 0.00003 3.14129 D117 0.00003 -0.00000 0.00006 -0.00010 -0.00004 -0.00001 D118 -3.14096 0.00000 0.00008 -0.00011 -0.00003 -3.14099 D119 -3.14129 0.00000 -0.00001 0.00001 0.00000 -3.14129 D120 0.00090 0.00000 0.00001 -0.00000 0.00001 0.00091 D121 3.13833 0.00001 0.00008 0.00002 0.00010 3.13843 D122 -0.00004 -0.00000 0.00003 -0.00004 -0.00001 -0.00005 D123 -0.00384 0.00000 0.00006 0.00003 0.00009 -0.00375 D124 3.14097 -0.00000 0.00001 -0.00003 -0.00002 3.14095 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003838 0.000006 NO RMS Displacement 0.000872 0.000004 NO Predicted change in Energy=-1.239960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976617 7.926938 6.670841 2 9 0 -1.997719 10.814862 2.821837 3 9 0 2.359861 9.388132 -0.061848 4 8 0 1.085768 8.421322 4.461542 5 7 0 1.126705 11.193092 5.092143 6 7 0 2.133527 10.915189 5.951117 7 7 0 2.715448 12.606530 4.574905 8 7 0 -0.490552 7.381827 6.489503 9 7 0 3.766244 4.254228 11.993883 10 6 0 3.058389 11.785936 5.601694 11 6 0 1.495354 12.200714 4.282413 12 6 0 -0.102810 10.428014 5.112496 13 6 0 -0.055448 9.191710 4.175725 14 6 0 -1.349383 8.336410 4.371312 15 6 0 -1.362947 7.113759 3.443071 16 6 0 -1.475662 7.878481 5.801327 17 6 0 -2.192643 7.231505 8.033185 18 6 0 -0.873267 7.015028 7.765342 19 6 0 2.983779 4.722769 11.281577 20 6 0 0.121980 6.432791 8.683045 21 6 0 -0.113782 6.374903 10.060766 22 6 0 0.818154 5.813068 10.915205 23 6 0 2.013560 5.303597 10.399344 24 6 0 2.264323 5.363805 9.026109 25 6 0 1.323310 5.924802 8.179549 26 6 0 0.065476 9.651167 2.726086 27 6 0 1.174867 9.301000 1.960840 28 6 0 1.276653 9.742048 0.653200 29 6 0 0.310518 10.530569 0.055225 30 6 0 -0.801495 10.887376 0.807322 31 6 0 -0.900425 10.445386 2.113079 32 1 0 4.011932 11.836297 6.108316 33 1 0 0.851024 12.602592 3.513922 34 1 0 0.925482 7.985381 5.320588 35 1 0 -2.207725 8.969360 4.137238 36 1 0 -2.742754 7.006485 8.934022 37 1 0 -1.026582 6.787058 10.475349 38 1 0 0.629045 5.774136 11.981541 39 1 0 3.191858 4.969262 8.627882 40 1 0 1.512591 5.966578 7.114215 41 1 0 1.952645 8.686649 2.393033 42 1 0 0.429470 10.854567 -0.971422 43 1 0 -1.592459 11.502540 0.395484 44 1 0 -0.928676 11.082612 4.834791 45 1 0 -0.245138 10.104428 6.142894 46 1 0 -0.477718 6.499737 3.616454 47 1 0 -2.251137 6.505941 3.627380 48 1 0 -1.372384 7.422427 2.396437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910517 0.000000 3 F 8.714482 5.416614 0.000000 4 O 4.650633 4.233859 4.797822 0.000000 5 N 5.476979 3.880640 5.598409 2.842893 0.000000 6 N 5.963323 5.183594 6.207969 3.088042 1.352315 7 N 7.661014 5.338283 5.655441 4.492736 2.188481 8 N 2.551578 5.244907 7.420939 2.770913 4.369654 9 N 9.342899 12.664581 13.178602 9.015863 10.136519 10 C 7.242668 5.851053 6.189759 4.063473 2.083869 11 C 6.630857 4.031802 5.246961 3.805739 1.344197 12 C 4.116137 2.997908 5.824083 2.421419 1.448263 13 C 4.044562 2.870549 4.881530 1.406259 2.498567 14 C 2.846646 2.993983 5.875162 2.438301 3.848537 15 C 3.699147 3.806183 5.596118 2.956891 5.055567 16 C 1.735301 4.215713 7.167085 2.941194 4.273395 17 C 1.718785 6.327447 9.534459 4.992021 5.946593 18 C 2.540393 6.335722 8.794865 4.090302 5.348093 19 C 8.188523 11.554052 12.281213 7.987153 9.144555 20 C 3.985316 7.619017 9.498175 4.764895 6.046860 21 C 4.700663 8.698537 10.847387 6.080959 7.031428 22 C 6.073168 9.922182 11.647045 6.965944 7.933972 23 C 6.759107 10.192302 11.235653 6.770414 7.977409 24 C 6.291613 9.293654 9.939583 5.618956 7.123963 25 C 4.977361 7.977906 8.999429 4.484709 6.109469 26 C 5.271469 2.370681 3.620217 2.359093 3.016946 27 C 6.427050 3.619170 2.345863 2.652411 3.658878 28 C 7.589264 4.071293 1.345322 4.035371 4.672497 29 C 7.832658 3.614267 2.349186 4.946268 5.145449 30 C 6.919263 2.344031 3.605186 4.795468 4.708621 31 C 5.605921 1.357537 4.059256 3.681994 3.680101 32 H 8.027411 6.925328 6.840598 4.789192 3.125836 33 H 6.817529 3.433700 5.039393 4.293729 2.133887 34 H 4.129525 4.774392 5.744195 0.976573 3.222125 35 H 2.845520 2.276018 6.218564 3.354492 4.120103 36 H 2.454366 7.240001 10.612946 6.054950 6.874622 37 H 4.424505 8.703020 11.369526 6.580176 7.282080 38 H 6.770443 10.780027 12.692515 7.985398 8.779326 39 H 7.115332 9.737192 9.784173 5.806093 7.449991 40 H 4.918596 7.365639 7.995048 3.639316 5.617307 41 H 6.570725 4.507609 2.585410 2.258452 3.774868 42 H 8.864345 4.503514 2.589240 5.989032 6.112901 43 H 7.353973 2.554276 4.505630 5.761912 5.435827 44 H 4.186099 2.294891 6.137004 3.358537 2.074374 45 H 3.532870 3.821737 6.767417 2.726005 2.042356 46 H 4.196508 4.643503 5.470338 2.617470 5.174883 47 H 3.436308 4.390890 6.571053 3.936933 5.960262 48 H 4.593324 3.475719 4.882297 3.362285 5.265946 6 7 8 9 10 6 N 0.000000 7 N 2.256818 0.000000 8 N 4.433994 6.421966 0.000000 9 N 9.140525 11.220801 7.628918 0.000000 10 C 1.317447 1.358411 5.725327 9.903927 0.000000 11 C 2.201002 1.318662 5.660101 11.303555 2.087013 12 C 2.437586 3.602432 3.365375 10.021911 3.475118 13 C 3.303635 4.415677 2.969606 10.005381 4.296438 14 C 4.612650 5.899002 2.477005 10.046763 5.730753 15 C 5.741645 6.934326 3.180201 10.373134 6.785064 16 C 4.719139 6.436145 1.300266 8.885974 5.988796 17 C 6.051469 8.058533 2.302751 7.749816 7.363988 18 C 5.248188 7.370391 1.381585 6.857670 6.549874 19 C 8.214791 10.353991 6.488878 1.157222 9.063937 20 C 5.621534 7.856077 2.467284 5.384092 6.839107 21 C 6.523329 8.771111 3.729581 4.825847 7.695796 22 C 7.239062 9.484211 4.874480 3.504963 8.302241 23 C 7.161780 9.367474 5.086892 2.591454 8.132025 24 C 6.347483 8.513154 4.253953 3.506368 7.321265 25 C 5.525063 7.718614 2.875634 4.827825 6.633908 26 C 4.034279 4.378887 4.429716 11.345250 4.667321 27 C 4.409868 4.487010 5.192845 11.525932 4.793577 28 C 5.493488 5.065093 6.538814 12.842326 5.642664 29 C 6.183271 5.524565 7.208067 13.923580 6.315858 30 C 5.922310 5.433145 6.683767 13.784123 6.220299 31 C 4.914887 4.879105 5.357843 12.559400 5.444237 32 H 2.097989 2.150692 6.345075 9.601460 1.080946 33 H 3.229870 2.145176 6.157134 12.251671 3.146138 34 H 3.231209 5.011491 1.932821 8.156243 4.367211 35 H 5.091451 6.136627 3.316941 10.938357 6.148959 36 H 6.924869 8.952898 3.344992 7.700956 8.221972 37 H 6.891766 9.093090 4.065470 5.629597 8.088775 38 H 8.065973 10.290430 5.831008 3.486014 9.096477 39 H 6.605996 8.659183 4.894209 3.488719 7.459401 40 H 5.121241 7.209988 2.530964 5.641122 6.208232 41 H 4.202269 4.550594 4.944982 10.729018 4.596059 42 H 7.129448 6.249545 8.280807 14.926409 7.140345 43 H 6.715132 6.102820 7.438517 14.689335 6.986796 44 H 3.263633 3.958473 4.077480 10.950877 4.120618 45 H 2.520349 4.181408 2.755526 9.195113 3.746152 46 H 5.636086 6.957576 3.005438 9.655819 6.662517 47 H 6.638260 7.923506 3.472547 10.548813 7.743857 48 H 6.093155 6.952051 4.187178 11.338164 6.996116 11 12 13 14 15 11 C 0.000000 12 C 2.526980 0.000000 13 C 3.386808 1.551847 0.000000 14 C 4.799299 2.545212 1.563349 0.000000 15 C 5.895039 3.919082 2.562072 1.535151 0.000000 16 C 5.460378 2.976463 2.526689 1.506847 2.481708 17 C 7.236203 4.807857 4.825971 3.916786 4.665984 18 C 6.680756 4.390862 4.276929 3.673170 4.351041 19 C 10.350041 8.951782 8.927568 8.921124 9.276477 20 C 7.383810 5.362943 5.287632 4.937582 5.488720 21 C 8.361744 6.396344 6.524685 6.143624 6.774969 22 C 9.233339 7.471100 7.589400 7.340845 7.891881 23 C 9.233396 7.660903 7.624412 7.539530 7.941487 24 C 8.356870 6.823921 6.600031 6.600181 6.884020 25 C 7.389475 5.632011 5.348296 5.240401 5.573492 26 C 3.311630 2.515306 1.525509 2.537160 2.998816 27 C 3.728371 3.582674 2.536008 3.621138 3.663540 28 C 4.389084 4.717922 3.805989 4.764057 4.653898 29 C 4.697057 5.075170 4.347988 5.118419 5.094368 30 C 4.367680 4.385624 3.844218 4.416971 4.637088 31 C 3.677899 3.103707 2.557381 3.122332 3.616980 32 H 3.130477 4.461616 5.222291 6.634010 7.635130 33 H 1.080392 2.862521 3.590792 4.876188 5.918950 34 H 4.378537 2.658410 1.930846 2.489851 3.085725 35 H 4.916860 2.740341 2.164074 1.091865 2.153781 36 H 8.159598 5.768902 5.885424 4.952627 5.662678 37 H 8.603504 6.547527 6.812541 6.305867 7.047894 38 H 10.066179 8.329344 8.548632 8.270128 8.869503 39 H 8.605528 7.280848 6.942317 7.076648 7.226851 40 H 6.847178 5.149836 4.636265 4.618497 4.802295 41 H 4.015909 3.827888 2.732310 3.865184 3.817029 42 H 5.527296 6.122036 5.430779 6.168487 6.057570 43 H 5.013008 5.062001 4.689622 5.088287 5.348070 44 H 2.726022 1.089805 2.184583 2.816635 4.228152 45 H 3.299260 1.089351 2.176876 2.735644 4.181225 46 H 6.069403 4.220197 2.781694 2.168635 1.091199 47 H 6.848043 4.712062 3.512134 2.171914 1.091922 48 H 5.883269 4.245273 2.833822 2.176241 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431836 0.000000 18 C 2.228404 1.363582 0.000000 19 C 7.738105 6.606145 5.700453 0.000000 20 C 3.598163 2.533326 1.473667 4.226871 0.000000 21 C 4.717869 3.027626 2.501110 3.716828 1.398946 22 C 5.973213 4.402602 3.771902 2.452124 2.418937 23 C 6.320321 5.196892 4.266231 1.434232 2.792640 24 C 5.541687 4.933432 3.763049 2.452689 2.418690 25 C 4.160173 3.753774 2.486988 3.718148 1.398126 26 C 3.869707 6.254531 5.764076 10.295728 6.771004 27 C 4.878340 7.245433 6.566031 10.540802 7.383985 28 C 6.127914 8.532468 7.914629 11.877282 8.761442 29 C 6.575843 8.988742 8.556068 12.919282 9.553356 30 C 5.869245 8.216677 7.963308 12.729521 9.095227 31 C 4.530240 6.859046 6.611821 11.484631 7.765995 32 H 6.772904 7.962787 7.060845 8.855620 7.138545 33 H 5.741334 7.650896 7.229704 11.268395 8.081942 34 H 2.451128 4.201097 3.186520 7.100325 3.789759 35 H 2.120172 4.266002 4.331667 9.799329 5.703164 36 H 3.489940 1.079243 2.204738 6.596936 2.932374 37 H 4.820722 2.742517 2.723897 4.581953 2.158021 38 H 6.859526 5.067086 4.644684 2.672096 3.401620 39 H 6.183745 5.870627 4.631887 2.673230 3.401340 40 H 3.782684 4.021605 2.686174 4.591117 2.147645 41 H 4.901316 7.149278 6.296174 9.786818 6.927876 42 H 7.639159 10.054103 9.631730 13.937698 10.623341 43 H 6.509269 8.771341 8.658511 13.616690 9.865359 44 H 3.391142 5.163174 5.013626 9.864886 6.126482 45 H 2.566262 3.952172 3.545600 8.111364 4.479739 46 H 2.769566 4.794159 4.199435 8.596144 5.102398 47 H 2.685381 4.465533 4.390948 9.443028 5.585408 48 H 3.436848 5.699316 5.407424 10.257194 6.537120 21 22 23 24 25 21 C 0.000000 22 C 1.383556 0.000000 23 C 2.405808 1.398095 0.000000 24 C 2.783562 2.421142 1.397241 0.000000 25 C 2.409731 2.784149 2.406207 1.384517 0.000000 26 C 8.035146 9.075197 9.031904 7.931373 6.723704 27 C 8.708126 9.616318 9.375019 8.161277 7.077647 28 C 10.088274 10.997993 10.734533 9.500005 8.439163 29 C 10.842530 11.851232 11.714197 10.535158 9.393800 30 C 10.318023 11.425462 11.450328 10.366173 9.137378 31 C 8.964005 10.094024 10.177991 9.144839 7.885603 32 H 7.903810 8.341804 8.067378 7.311689 6.816485 33 H 9.087141 10.043790 10.101280 9.207695 8.159903 34 H 5.113023 6.002517 5.845481 4.732446 3.546535 35 H 6.797353 8.065914 8.394704 7.543229 6.170723 36 H 2.929155 4.246104 5.260183 5.270456 4.274593 37 H 1.083954 2.131943 3.383622 3.867300 3.396495 38 H 2.145248 1.083674 2.154446 3.402512 3.867797 39 H 3.867330 3.402695 2.153659 1.083776 2.146051 40 H 3.390277 3.866954 3.388596 2.140975 1.082824 41 H 8.270939 9.064875 8.691937 7.425370 6.442641 42 H 11.919383 12.917418 12.752134 11.552738 10.432727 43 H 11.040689 12.200232 12.308837 11.271491 10.010221 44 H 7.080777 8.233526 8.545059 7.776062 6.546897 45 H 5.410761 6.505483 6.801990 6.089649 4.906859 46 H 6.455788 7.444634 7.324262 6.170372 4.939239 47 H 6.780407 7.938074 8.092760 7.130226 5.816926 48 H 7.837303 8.941918 8.944304 7.836843 6.553932 26 27 28 29 30 26 C 0.000000 27 C 1.392467 0.000000 28 C 2.402512 1.383765 0.000000 29 C 2.822569 2.426996 1.383025 0.000000 30 C 2.441620 2.784457 2.377863 1.389077 0.000000 31 C 1.392669 2.374790 2.713963 2.389226 1.382079 32 H 5.638154 5.628341 6.451815 7.214243 7.222885 33 H 3.154153 3.662983 4.067875 4.067925 3.605339 34 H 3.200920 3.616759 4.999370 5.880494 5.636807 35 H 2.761097 4.035916 4.987630 5.043982 4.092017 36 H 7.308828 8.320927 9.602653 10.028693 9.212658 37 H 8.333474 9.146756 10.512444 11.152610 10.504001 38 H 10.050494 10.637253 12.020609 12.843759 12.371534 39 H 8.156328 8.202539 9.489101 10.617001 10.589245 40 H 5.909824 6.147333 7.486959 8.491428 8.327434 41 H 2.145373 1.081276 2.144260 3.400290 3.865614 42 H 3.905410 3.401080 2.143552 1.083110 2.163396 43 H 3.407056 3.867196 3.376026 2.163752 1.083355 44 H 2.735692 3.982289 4.913888 4.968361 4.034204 45 H 3.460709 4.489040 5.708232 6.127811 5.421335 46 H 3.319537 3.649544 4.729828 5.436109 5.219908 47 H 4.008924 4.725168 5.635905 5.959866 5.408434 48 H 2.672713 3.194881 3.928983 4.239574 3.854488 31 32 33 34 35 31 C 0.000000 32 H 6.482885 0.000000 33 H 3.111828 4.160460 0.000000 34 H 4.435501 4.997624 4.958651 0.000000 35 H 2.825757 7.126613 4.790077 3.490777 0.000000 36 H 7.857830 8.771401 8.579577 5.241289 5.210401 37 H 9.128354 8.363756 9.263223 5.640754 6.806556 38 H 11.024809 9.093322 10.880150 7.024656 8.932515 39 H 9.443377 7.360496 9.481551 5.017133 8.082213 40 H 7.133984 6.458494 7.578685 2.763578 5.632038 41 H 3.363263 5.288126 4.219546 3.180789 4.520051 42 H 3.383813 7.995031 4.832350 6.933083 6.050389 43 H 2.132279 8.009808 4.111615 6.554927 4.560293 44 H 2.795456 5.157472 2.687446 3.642354 2.566784 45 H 4.096958 4.595999 3.788652 2.556736 3.027010 46 H 4.243462 7.405755 6.246672 2.660861 3.059931 47 H 4.431338 8.590330 6.841449 3.891864 2.516003 48 H 3.072673 7.889940 5.746862 3.761351 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.317128 0.000000 38 H 4.709043 2.456772 0.000000 39 H 6.282009 4.951037 4.296844 0.000000 40 H 4.743529 4.291598 4.950611 2.470984 0.000000 41 H 8.225222 8.820889 10.108123 7.363963 5.466443 42 H 11.090021 12.234921 13.915095 11.593715 9.510159 43 H 9.718247 11.142695 13.114359 11.547544 9.242811 44 H 6.058827 7.090647 9.037835 8.290923 6.109777 45 H 4.860631 5.512329 7.321573 6.660183 4.599443 46 H 5.802044 6.886817 8.469127 6.397074 4.059547 47 H 5.352820 6.962273 8.866961 7.549344 5.158932 48 H 6.692603 8.111232 9.929592 8.104395 5.718392 41 42 43 44 45 41 H 0.000000 42 H 4.282463 0.000000 43 H 4.948454 2.525172 0.000000 44 H 4.472677 5.967300 4.508258 0.000000 45 H 4.571849 7.185492 6.066524 1.770651 0.000000 46 H 3.490847 6.390316 6.053539 4.763450 4.408037 47 H 4.893964 6.873513 5.987069 4.914536 4.827106 48 H 3.557259 5.135050 4.549677 4.420339 4.743390 46 47 48 46 H 0.000000 47 H 1.773463 0.000000 48 H 1.772068 1.768438 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302258 0.0724400 0.0654573 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4800437409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000356 0.000223 -0.000141 Rot= 1.000000 -0.000004 -0.000002 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1284 223. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453686 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001929 0.000027445 0.000011117 2 9 0.000003771 0.000005486 -0.000006873 3 9 0.000008593 -0.000001649 -0.000005179 4 8 -0.000001656 -0.000003246 -0.000020164 5 7 -0.000021868 0.000026418 -0.000007352 6 7 0.000014876 0.000005495 -0.000003418 7 7 0.000006410 0.000004118 -0.000001399 8 7 -0.000017589 0.000009066 0.000008710 9 7 -0.000022224 -0.000029972 -0.000001009 10 6 0.000002167 -0.000013457 0.000015334 11 6 0.000001953 -0.000015887 0.000005923 12 6 0.000000100 -0.000030517 -0.000004530 13 6 -0.000010430 0.000027923 -0.000010751 14 6 -0.000013160 -0.000019086 -0.000000777 15 6 0.000013361 0.000008859 0.000004572 16 6 0.000027995 -0.000025665 -0.000016338 17 6 -0.000005979 -0.000021384 -0.000016804 18 6 0.000008721 0.000008647 0.000013861 19 6 0.000047637 0.000051469 0.000003418 20 6 0.000004103 -0.000000324 0.000003460 21 6 0.000001710 0.000001533 -0.000020556 22 6 0.000017180 -0.000011982 -0.000005920 23 6 -0.000030290 -0.000021070 0.000003418 24 6 0.000000570 -0.000007711 0.000011177 25 6 -0.000017167 0.000011385 0.000006196 26 6 -0.000002357 -0.000010087 0.000010540 27 6 0.000001873 0.000003882 -0.000002967 28 6 -0.000010914 0.000000803 0.000020771 29 6 0.000001327 0.000000898 -0.000004105 30 6 0.000003730 0.000000528 -0.000006749 31 6 -0.000004848 -0.000001112 0.000020473 32 1 0.000002357 0.000002854 -0.000001320 33 1 -0.000003962 0.000002656 0.000001808 34 1 -0.000002817 0.000006952 0.000002459 35 1 0.000002738 0.000000536 0.000000235 36 1 0.000000835 -0.000001754 -0.000001662 37 1 -0.000001232 -0.000000592 -0.000001512 38 1 0.000002540 -0.000002933 -0.000003251 39 1 -0.000004666 -0.000000330 0.000003614 40 1 -0.000003618 0.000001863 -0.000002162 41 1 0.000003765 -0.000002471 -0.000001644 42 1 -0.000000643 0.000001281 0.000001030 43 1 0.000001108 0.000000863 -0.000000277 44 1 -0.000000221 0.000005957 -0.000007250 45 1 0.000006371 0.000004376 0.000004887 46 1 -0.000004596 -0.000000653 -0.000002801 47 1 -0.000007088 -0.000002855 0.000000184 48 1 -0.000000399 0.000003445 0.000003581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051469 RMS 0.000012059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061458 RMS 0.000007146 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -4.11D-08 DEPred=-1.24D-07 R= 3.32D-01 Trust test= 3.32D-01 RLast= 3.62D-03 DXMaxT set to 1.78D-01 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00294 0.00325 0.00755 0.00961 Eigenvalues --- 0.01058 0.01117 0.01288 0.01600 0.01642 Eigenvalues --- 0.01811 0.01873 0.02021 0.02116 0.02124 Eigenvalues --- 0.02176 0.02183 0.02211 0.02213 0.02220 Eigenvalues --- 0.02226 0.02237 0.02242 0.02244 0.02262 Eigenvalues --- 0.02264 0.02274 0.02282 0.02299 0.02302 Eigenvalues --- 0.02389 0.02475 0.02526 0.02569 0.03078 Eigenvalues --- 0.03581 0.04420 0.04605 0.05109 0.05409 Eigenvalues --- 0.05510 0.05610 0.05795 0.06045 0.06408 Eigenvalues --- 0.06937 0.08130 0.08452 0.09598 0.12746 Eigenvalues --- 0.15299 0.15717 0.15974 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16022 0.16145 0.16481 0.17092 Eigenvalues --- 0.18723 0.19195 0.20733 0.22028 0.22129 Eigenvalues --- 0.22385 0.22875 0.23141 0.23535 0.23687 Eigenvalues --- 0.23872 0.24425 0.24730 0.24905 0.24972 Eigenvalues --- 0.24994 0.25018 0.25178 0.25842 0.25858 Eigenvalues --- 0.26895 0.27857 0.28969 0.29631 0.30590 Eigenvalues --- 0.30874 0.32655 0.33251 0.34567 0.34612 Eigenvalues --- 0.34698 0.34746 0.34989 0.35058 0.35369 Eigenvalues --- 0.35459 0.35532 0.35570 0.35578 0.35616 Eigenvalues --- 0.35652 0.35831 0.35937 0.36103 0.36220 Eigenvalues --- 0.38301 0.40152 0.40399 0.42176 0.42793 Eigenvalues --- 0.43394 0.43530 0.44833 0.46082 0.46692 Eigenvalues --- 0.47058 0.47083 0.47248 0.47348 0.47703 Eigenvalues --- 0.48161 0.48561 0.49634 0.50644 0.52349 Eigenvalues --- 0.52529 0.53210 0.53988 0.56043 0.60389 Eigenvalues --- 0.64435 0.65158 1.29684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.20094621D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74341 0.32536 0.02090 -0.03851 -0.07615 RFO-DIIS coefs: 0.01145 0.00048 0.00250 0.00201 0.00855 Iteration 1 RMS(Cart)= 0.00022402 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27924 0.00000 0.00002 0.00000 0.00003 3.27927 R2 3.24803 -0.00000 -0.00001 -0.00000 -0.00001 3.24803 R3 2.56537 -0.00001 0.00000 -0.00001 -0.00001 2.56536 R4 2.54229 0.00001 -0.00002 0.00003 0.00001 2.54230 R5 2.65744 -0.00001 -0.00002 0.00003 0.00000 2.65745 R6 1.84546 -0.00000 -0.00003 0.00002 -0.00001 1.84545 R7 2.55551 0.00001 0.00001 0.00000 0.00002 2.55552 R8 2.54016 -0.00001 0.00000 -0.00001 -0.00001 2.54016 R9 2.73682 0.00001 0.00001 0.00001 0.00001 2.73683 R10 2.48961 -0.00001 0.00000 -0.00002 -0.00001 2.48960 R11 2.56702 0.00000 -0.00000 0.00002 0.00002 2.56704 R12 2.49191 0.00001 0.00001 -0.00000 0.00001 2.49192 R13 2.45715 -0.00000 -0.00001 -0.00000 -0.00001 2.45714 R14 2.61082 0.00000 0.00001 -0.00000 0.00000 2.61082 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18684 R16 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04164 0.00000 -0.00000 0.00001 0.00000 2.04165 R18 2.93257 -0.00001 0.00003 -0.00004 -0.00001 2.93256 R19 2.05943 0.00001 -0.00001 0.00001 0.00000 2.05944 R20 2.05857 0.00000 -0.00001 0.00001 -0.00000 2.05857 R21 2.95430 0.00000 -0.00001 0.00003 0.00002 2.95433 R22 2.88279 -0.00002 0.00005 -0.00011 -0.00005 2.88274 R23 2.90102 -0.00001 0.00000 -0.00002 -0.00002 2.90099 R24 2.84753 0.00000 0.00000 -0.00001 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00001 0.00001 -0.00000 2.06332 R26 2.06207 -0.00000 0.00000 -0.00001 -0.00001 2.06206 R27 2.06343 0.00001 -0.00001 0.00002 0.00001 2.06345 R28 2.06215 -0.00000 0.00001 -0.00002 -0.00001 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03947 -0.00000 0.00001 -0.00001 -0.00000 2.03947 R31 2.78483 -0.00000 -0.00001 0.00002 0.00001 2.78483 R32 2.71031 0.00001 -0.00002 0.00002 0.00001 2.71031 R33 2.64362 -0.00001 0.00002 -0.00003 -0.00001 2.64361 R34 2.64207 -0.00002 0.00003 -0.00005 -0.00002 2.64205 R35 2.61454 0.00001 -0.00002 0.00004 0.00002 2.61456 R36 2.04838 0.00000 -0.00000 -0.00000 -0.00000 2.04837 R37 2.64202 -0.00002 0.00003 -0.00005 -0.00002 2.64199 R38 2.04785 -0.00000 0.00001 -0.00001 -0.00001 2.04784 R39 2.64040 -0.00001 0.00002 -0.00003 -0.00001 2.64039 R40 2.61636 0.00001 -0.00002 0.00004 0.00002 2.61638 R41 2.04804 -0.00001 0.00001 -0.00002 -0.00001 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63138 0.00000 0.00001 -0.00000 0.00001 2.63139 R44 2.63176 0.00000 0.00001 -0.00003 -0.00001 2.63175 R45 2.61494 -0.00001 0.00001 -0.00003 -0.00002 2.61492 R46 2.04332 0.00000 -0.00000 0.00001 0.00001 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00001 2.61354 R48 2.62498 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 0.00001 -0.00001 0.00002 0.00002 2.61177 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56214 0.00000 0.00001 -0.00002 -0.00001 1.56212 A2 1.86517 -0.00001 -0.00006 0.00007 0.00000 1.86517 A3 1.90974 -0.00001 -0.00003 0.00003 -0.00001 1.90973 A4 2.11131 -0.00001 0.00001 -0.00006 -0.00005 2.11126 A5 2.26178 0.00001 0.00002 0.00003 0.00005 2.26183 A6 1.79094 0.00001 0.00006 -0.00005 0.00001 1.79095 A7 1.78784 0.00000 0.00005 -0.00005 0.00000 1.78784 A8 1.96090 0.00001 -0.00003 0.00004 0.00001 1.96092 A9 2.00701 -0.00001 -0.00007 0.00006 -0.00001 2.00700 A10 2.12440 0.00001 0.00003 -0.00001 0.00002 2.12442 A11 2.15175 -0.00000 0.00004 -0.00005 -0.00001 2.15174 A12 1.92925 0.00000 -0.00001 0.00001 0.00001 1.92926 A13 2.14571 -0.00000 -0.00001 -0.00002 -0.00003 2.14568 A14 2.20820 0.00000 0.00002 0.00000 0.00002 2.20822 A15 1.96759 0.00001 -0.00002 0.00003 0.00001 1.96760 A16 1.89912 -0.00000 0.00007 -0.00009 -0.00002 1.89910 A17 1.85577 -0.00001 0.00001 -0.00005 -0.00003 1.85574 A18 1.92605 -0.00000 0.00000 -0.00001 -0.00001 1.92604 A19 1.91593 0.00000 -0.00002 0.00007 0.00005 1.91598 A20 1.89699 0.00000 -0.00004 0.00006 0.00002 1.89701 A21 1.91613 0.00001 -0.00001 0.00003 0.00003 1.91616 A22 1.92467 -0.00000 -0.00011 0.00009 -0.00002 1.92465 A23 1.86900 -0.00001 0.00003 -0.00008 -0.00005 1.86895 A24 1.91248 -0.00000 0.00001 0.00000 0.00002 1.91249 A25 1.91357 0.00000 0.00003 -0.00003 -0.00001 1.91357 A26 1.92759 0.00001 0.00005 -0.00001 0.00003 1.92762 A27 1.94700 -0.00000 -0.00004 0.00005 0.00001 1.94701 A28 1.93302 0.00000 -0.00008 0.00008 -0.00001 1.93301 A29 1.88250 -0.00000 0.00007 -0.00008 -0.00001 1.88249 A30 1.90821 0.00000 0.00003 0.00002 0.00004 1.90825 A31 1.90193 0.00000 0.00001 -0.00002 -0.00001 1.90192 A32 1.88992 -0.00000 0.00003 -0.00005 -0.00002 1.88990 A33 1.92295 0.00001 -0.00002 0.00008 0.00005 1.92300 A34 1.92673 -0.00000 -0.00000 -0.00001 -0.00001 1.92671 A35 1.93343 -0.00001 0.00002 -0.00007 -0.00004 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00001 0.00001 1.89504 A38 1.88842 0.00000 0.00000 -0.00001 -0.00001 1.88841 A39 1.98316 -0.00001 0.00000 -0.00001 -0.00001 1.98315 A40 2.14067 -0.00002 0.00003 -0.00011 -0.00008 2.14059 A41 2.15899 0.00003 -0.00003 0.00012 0.00009 2.15908 A42 1.92824 0.00000 -0.00003 0.00005 0.00002 1.92826 A43 2.11001 -0.00000 0.00002 -0.00002 -0.00000 2.11001 A44 2.24471 -0.00000 0.00001 -0.00003 -0.00002 2.24470 A45 1.99026 -0.00001 0.00004 -0.00006 -0.00002 1.99024 A46 2.08620 0.00000 -0.00003 0.00004 0.00001 2.08621 A47 2.20665 0.00000 -0.00002 0.00002 0.00001 2.20665 A48 2.11276 0.00001 -0.00001 0.00003 0.00002 2.11278 A49 2.09392 -0.00000 -0.00002 0.00001 -0.00000 2.09391 A50 2.07651 -0.00001 0.00002 -0.00004 -0.00002 2.07649 A51 2.10771 0.00000 -0.00001 0.00003 0.00001 2.10772 A52 2.09769 -0.00000 0.00002 -0.00003 -0.00001 2.09768 A53 2.07765 -0.00000 -0.00000 0.00000 -0.00000 2.07765 A54 2.08983 0.00000 -0.00001 0.00002 0.00001 2.08983 A55 2.09987 0.00000 -0.00001 0.00002 0.00001 2.09987 A56 2.09346 -0.00001 0.00002 -0.00004 -0.00001 2.09345 A57 2.09325 0.00001 -0.00001 0.00002 0.00001 2.09326 A58 2.09509 0.00000 -0.00002 0.00002 0.00001 2.09510 A59 2.09484 -0.00001 0.00003 -0.00004 -0.00001 2.09482 A60 2.09027 0.00000 -0.00002 0.00002 0.00000 2.09027 A61 2.09329 -0.00000 0.00002 -0.00003 -0.00001 2.09328 A62 2.09962 0.00000 -0.00000 0.00001 0.00000 2.09963 A63 2.10717 0.00000 -0.00001 0.00002 0.00001 2.10719 A64 2.08344 -0.00001 0.00002 -0.00004 -0.00003 2.08342 A65 2.09254 0.00000 -0.00001 0.00002 0.00002 2.09256 A66 2.10557 -0.00002 0.00001 -0.00003 -0.00002 2.10555 A67 2.13537 0.00002 0.00002 -0.00001 0.00001 2.13538 A68 2.04213 0.00000 -0.00002 0.00003 0.00001 2.04214 A69 2.09183 0.00000 0.00001 -0.00001 0.00000 2.09184 A70 2.09013 0.00000 -0.00001 0.00003 0.00002 2.09015 A71 2.10122 -0.00000 0.00000 -0.00002 -0.00002 2.10120 A72 2.06877 -0.00000 0.00001 -0.00001 -0.00000 2.06877 A73 2.07447 -0.00000 0.00000 0.00000 0.00000 2.07447 A74 2.13995 0.00000 -0.00001 0.00001 -0.00000 2.13995 A75 2.06188 -0.00000 0.00001 -0.00001 0.00000 2.06188 A76 2.09863 0.00000 -0.00001 0.00001 0.00000 2.09863 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07910 0.00000 -0.00000 0.00001 0.00000 2.07910 A79 2.12293 -0.00000 0.00000 -0.00001 -0.00001 2.12293 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08116 A81 2.07831 0.00001 0.00001 0.00001 0.00001 2.07833 A82 2.05339 -0.00000 -0.00002 0.00002 0.00000 2.05339 A83 2.15148 -0.00001 0.00002 -0.00003 -0.00001 2.15146 A84 3.14107 -0.00002 -0.00003 -0.00015 -0.00018 3.14089 A85 3.14161 0.00006 0.00053 0.00050 0.00102 3.14263 D1 0.00034 -0.00001 -0.00014 -0.00022 -0.00036 -0.00001 D2 3.11381 -0.00001 0.00009 -0.00030 -0.00021 3.11361 D3 0.00664 0.00002 0.00012 0.00024 0.00036 0.00700 D4 -3.11393 0.00000 0.00006 0.00006 0.00012 -3.11381 D5 1.25625 -0.00000 -0.00002 -0.00026 -0.00028 1.25597 D6 -0.85266 -0.00000 0.00003 -0.00034 -0.00031 -0.85297 D7 -2.95062 -0.00000 0.00002 -0.00033 -0.00031 -2.95093 D8 0.00134 0.00000 0.00002 -0.00000 0.00002 0.00136 D9 3.11673 -0.00000 0.00002 -0.00014 -0.00012 3.11661 D10 -0.00216 -0.00000 0.00000 -0.00003 -0.00003 -0.00219 D11 -3.13566 0.00000 -0.00003 0.00007 0.00005 -3.13561 D12 -3.11460 0.00000 0.00000 0.00013 0.00013 -3.11447 D13 0.03508 0.00000 -0.00002 0.00023 0.00021 0.03529 D14 -1.56843 0.00000 0.00000 0.00003 0.00003 -1.56839 D15 2.57215 0.00000 -0.00003 0.00009 0.00006 2.57222 D16 0.53174 0.00000 -0.00003 0.00010 0.00007 0.53181 D17 1.54110 -0.00000 -0.00000 -0.00014 -0.00014 1.54096 D18 -0.60150 -0.00000 -0.00003 -0.00008 -0.00011 -0.60162 D19 -2.64192 0.00000 -0.00003 -0.00007 -0.00010 -2.64202 D20 -0.00013 -0.00000 -0.00003 0.00003 -0.00000 -0.00013 D21 3.13441 -0.00000 -0.00001 0.00000 -0.00001 3.13440 D22 -0.00111 0.00000 0.00003 -0.00005 -0.00002 -0.00113 D23 -3.13553 0.00000 0.00001 -0.00002 -0.00001 -3.13554 D24 0.00192 0.00000 -0.00002 0.00005 0.00003 0.00195 D25 3.13506 -0.00000 0.00001 -0.00006 -0.00006 3.13500 D26 -0.00722 0.00001 0.00011 0.00014 0.00025 -0.00697 D27 -3.12035 0.00001 -0.00012 0.00022 0.00010 -3.12025 D28 0.01266 0.00000 -0.00001 0.00005 0.00004 0.01271 D29 -3.14144 -0.00000 -0.00004 -0.00003 -0.00007 -3.14151 D30 0.91746 -0.00000 0.00002 -0.00004 -0.00001 0.91745 D31 3.03371 -0.00001 -0.00010 0.00010 -0.00001 3.03371 D32 -1.13123 0.00001 -0.00002 0.00006 0.00004 -1.13119 D33 3.04492 -0.00000 0.00009 -0.00014 -0.00005 3.04488 D34 -1.12201 -0.00001 -0.00003 -0.00001 -0.00004 -1.12205 D35 0.99623 0.00000 0.00005 -0.00004 0.00001 0.99624 D36 -1.14781 -0.00000 0.00003 -0.00004 -0.00000 -1.14781 D37 0.96845 -0.00000 -0.00009 0.00010 0.00000 0.96845 D38 3.08669 0.00001 -0.00001 0.00006 0.00005 3.08674 D39 -1.05071 0.00000 -0.00003 0.00001 -0.00002 -1.05073 D40 1.07907 0.00000 -0.00008 0.00012 0.00004 1.07911 D41 -3.13882 0.00000 -0.00006 0.00006 -0.00000 -3.13882 D42 3.12138 -0.00000 0.00004 -0.00009 -0.00005 3.12133 D43 -1.03202 0.00000 -0.00001 0.00002 0.00001 -1.03202 D44 1.03327 0.00000 0.00001 -0.00005 -0.00003 1.03324 D45 1.01160 -0.00001 -0.00003 -0.00004 -0.00007 1.01153 D46 3.14139 -0.00001 -0.00008 0.00006 -0.00002 3.14137 D47 -1.07650 -0.00001 -0.00006 0.00000 -0.00006 -1.07656 D48 -0.01194 -0.00000 0.00005 -0.00010 -0.00005 -0.01199 D49 -3.13704 0.00000 -0.00003 0.00006 0.00003 -3.13702 D50 2.06603 -0.00000 0.00007 -0.00013 -0.00006 2.06598 D51 -1.05907 0.00000 -0.00001 0.00003 0.00002 -1.05905 D52 -2.10803 0.00000 0.00013 -0.00015 -0.00002 -2.10805 D53 1.05005 0.00001 0.00005 0.00001 0.00006 1.05011 D54 1.00170 0.00000 -0.00005 0.00019 0.00014 1.00184 D55 3.09625 0.00000 -0.00006 0.00023 0.00017 3.09642 D56 -1.09551 0.00000 -0.00005 0.00017 0.00012 -1.09539 D57 -1.14232 -0.00000 0.00007 0.00005 0.00011 -1.14221 D58 0.95223 0.00000 0.00005 0.00009 0.00014 0.95237 D59 3.04365 -0.00000 0.00007 0.00003 0.00009 3.04374 D60 3.07828 -0.00000 0.00001 0.00011 0.00012 3.07840 D61 -1.11035 0.00000 0.00000 0.00015 0.00015 -1.11020 D62 0.98107 -0.00000 0.00001 0.00009 0.00010 0.98117 D63 2.38424 -0.00000 0.00004 -0.00014 -0.00010 2.38414 D64 -0.78832 0.00000 0.00029 -0.00023 0.00006 -0.78826 D65 -1.74661 -0.00000 -0.00005 -0.00002 -0.00007 -1.74668 D66 1.36401 0.00000 0.00020 -0.00010 0.00009 1.36410 D67 0.32346 -0.00000 -0.00001 -0.00006 -0.00007 0.32339 D68 -2.84910 0.00000 0.00024 -0.00015 0.00009 -2.84901 D69 -0.01214 -0.00001 -0.00009 -0.00022 -0.00031 -0.01245 D70 -3.14020 -0.00001 -0.00006 -0.00013 -0.00019 -3.14039 D71 3.10637 -0.00000 -0.00002 -0.00002 -0.00004 3.10632 D72 -0.02170 0.00000 0.00001 0.00007 0.00008 -0.02162 D73 2.84509 0.00000 0.00002 0.00016 0.00017 2.84526 D74 -0.29872 0.00000 0.00002 0.00015 0.00016 -0.29856 D75 -0.31071 0.00000 -0.00002 0.00007 0.00005 -0.31066 D76 2.82867 -0.00000 -0.00002 0.00006 0.00004 2.82871 D77 3.12856 0.00000 -0.00002 0.00003 0.00001 3.12857 D78 -0.03106 0.00000 -0.00000 0.00001 0.00001 -0.03105 D79 -0.01084 0.00000 -0.00002 0.00004 0.00002 -0.01082 D80 3.11273 0.00000 -0.00000 0.00002 0.00002 3.11275 D81 -3.13175 0.00000 0.00001 -0.00001 -0.00000 -3.13175 D82 0.00248 0.00000 0.00001 -0.00001 -0.00000 0.00247 D83 0.00768 -0.00000 0.00001 -0.00002 -0.00001 0.00767 D84 -3.14128 -0.00000 0.00001 -0.00002 -0.00001 -3.14130 D85 0.00656 0.00000 0.00002 -0.00002 -0.00000 0.00656 D86 3.13908 -0.00000 0.00002 -0.00003 -0.00002 3.13906 D87 -3.11721 0.00000 0.00000 -0.00000 -0.00000 -3.11721 D88 0.01530 -0.00000 -0.00000 -0.00002 -0.00002 0.01529 D89 3.13934 -0.00000 -0.00001 -0.00005 -0.00006 3.13928 D90 0.00098 -0.00000 -0.00001 -0.00002 -0.00003 0.00096 D91 0.00680 -0.00000 -0.00001 -0.00003 -0.00004 0.00675 D92 -3.13156 -0.00000 -0.00001 -0.00000 -0.00001 -3.13157 D93 3.14074 0.00000 0.00000 0.00007 0.00007 3.14080 D94 0.00225 0.00000 0.00001 0.00003 0.00004 0.00229 D95 -0.00409 0.00000 0.00000 0.00003 0.00004 -0.00406 D96 3.14061 0.00000 0.00001 0.00000 0.00001 3.14062 D97 -0.00030 -0.00000 -0.00000 -0.00001 -0.00002 -0.00032 D98 -3.13449 -0.00000 0.00000 -0.00002 -0.00002 -3.13450 D99 3.13817 0.00000 -0.00001 0.00002 0.00001 3.13818 D100 0.00399 0.00000 -0.00000 0.00002 0.00001 0.00400 D101 -3.12607 0.00000 -0.00003 0.00007 0.00004 -3.12603 D102 0.01416 0.00000 -0.00003 0.00009 0.00006 0.01421 D103 -0.00011 -0.00000 0.00004 -0.00008 -0.00003 -0.00014 D104 3.14012 -0.00000 0.00004 -0.00006 -0.00002 3.14010 D105 -0.01266 0.00000 0.00008 -0.00014 -0.00006 -0.01272 D106 3.12578 -0.00000 0.00000 -0.00003 -0.00002 3.12576 D107 -3.13833 0.00000 0.00001 0.00001 0.00002 -3.13831 D108 0.00011 0.00000 -0.00007 0.00013 0.00005 0.00016 D109 3.14140 -0.00000 -0.00001 0.00002 0.00000 3.14140 D110 0.00006 -0.00000 0.00002 -0.00003 -0.00002 0.00004 D111 0.00118 -0.00000 -0.00001 0.00000 -0.00001 0.00117 D112 -3.14016 -0.00000 0.00002 -0.00005 -0.00003 -3.14019 D113 -3.14134 0.00000 -0.00002 0.00004 0.00002 -3.14131 D114 -0.00005 -0.00000 0.00001 -0.00002 -0.00001 -0.00006 D115 0.00001 0.00000 -0.00005 0.00009 0.00004 0.00005 D116 3.14129 0.00000 -0.00002 0.00003 0.00001 3.14130 D117 -0.00001 -0.00000 0.00002 -0.00004 -0.00002 -0.00003 D118 -3.14099 -0.00000 0.00002 -0.00005 -0.00003 -3.14102 D119 -3.14129 0.00000 -0.00001 0.00002 0.00001 -3.14128 D120 0.00091 -0.00000 -0.00001 0.00001 0.00000 0.00092 D121 3.13843 -0.00000 -0.00004 0.00005 0.00001 3.13844 D122 -0.00005 -0.00000 0.00004 -0.00007 -0.00003 -0.00008 D123 -0.00375 -0.00000 -0.00004 0.00005 0.00002 -0.00374 D124 3.14095 -0.00000 0.00004 -0.00006 -0.00002 3.14093 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001232 0.000006 NO RMS Displacement 0.000224 0.000004 NO Predicted change in Energy=-5.974349D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976511 7.927097 6.670920 2 9 0 -1.997780 10.814883 2.821824 3 9 0 2.359855 9.388218 -0.061825 4 8 0 1.085771 8.421364 4.461405 5 7 0 1.126699 11.193164 5.092002 6 7 0 2.133563 10.915219 5.950926 7 7 0 2.715545 12.606427 4.574585 8 7 0 -0.490453 7.381921 6.489619 9 7 0 3.765792 4.253576 11.994139 10 6 0 3.058483 11.785854 5.601403 11 6 0 1.495398 12.200690 4.282184 12 6 0 -0.102802 10.428056 5.112437 13 6 0 -0.055476 9.191743 4.175683 14 6 0 -1.349382 8.336395 4.371352 15 6 0 -1.363001 7.113781 3.443083 16 6 0 -1.475560 7.878483 5.801379 17 6 0 -2.192646 7.231301 8.033136 18 6 0 -0.873212 7.015030 7.765421 19 6 0 2.983841 4.722867 11.281760 20 6 0 0.122011 6.432794 8.683157 21 6 0 -0.113891 6.374621 10.060834 22 6 0 0.818045 5.812796 10.915295 23 6 0 2.013592 5.303618 10.399502 24 6 0 2.264484 5.364080 9.026307 25 6 0 1.323472 5.925075 8.179730 26 6 0 0.065409 9.651182 2.726066 27 6 0 1.174821 9.301046 1.960833 28 6 0 1.276623 9.742109 0.653209 29 6 0 0.310473 10.530607 0.055221 30 6 0 -0.801542 10.887410 0.807314 31 6 0 -0.900479 10.445420 2.113079 32 1 0 4.012065 11.836172 6.107955 33 1 0 0.851020 12.602597 3.513745 34 1 0 0.925674 7.985629 5.320587 35 1 0 -2.207751 8.969335 4.137353 36 1 0 -2.742806 7.006140 8.933907 37 1 0 -1.026812 6.786547 10.475378 38 1 0 0.628828 5.773660 11.981600 39 1 0 3.192126 4.969758 8.628126 40 1 0 1.512852 5.967067 7.114423 41 1 0 1.952609 8.686689 2.393010 42 1 0 0.429431 10.854613 -0.971423 43 1 0 -1.592497 11.502576 0.395469 44 1 0 -0.928681 11.082646 4.834741 45 1 0 -0.245051 10.104530 6.142864 46 1 0 -0.477836 6.499664 3.616430 47 1 0 -2.251258 6.506035 3.627342 48 1 0 -1.372413 7.422525 2.396476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910475 0.000000 3 F 8.714444 5.416622 0.000000 4 O 4.650634 4.233846 4.797678 0.000000 5 N 5.476907 3.880616 5.598254 2.842922 0.000000 6 N 5.963231 5.183565 6.207747 3.088018 1.352323 7 N 7.660956 5.338279 5.655058 4.492630 2.188484 8 N 2.551582 5.244996 7.420977 2.771024 4.369679 9 N 9.342916 12.664947 13.179055 9.016377 10.137169 10 C 7.242584 5.851037 6.189418 4.063370 2.083881 11 C 6.630809 4.031799 5.246685 3.805683 1.344192 12 C 4.116050 2.997913 5.823996 2.421438 1.448269 13 C 4.044500 2.870551 4.881486 1.406260 2.498572 14 C 2.846592 2.994054 5.875188 2.438299 3.848564 15 C 3.699166 3.806188 5.596169 2.956897 5.055582 16 C 1.735315 4.215793 7.167070 2.941202 4.273416 17 C 1.718782 6.327544 9.534462 4.992147 5.946822 18 C 2.540407 6.335826 8.794915 4.090466 5.348235 19 C 8.188573 11.554208 12.281359 7.987414 9.144770 20 C 3.985333 7.619150 9.498273 4.765126 6.047058 21 C 4.700669 8.698749 10.847554 6.081278 7.031836 22 C 6.073191 9.922400 11.647231 6.966276 7.934379 23 C 6.759149 10.192466 11.235801 6.770686 7.977650 24 C 6.291656 9.293749 9.939664 5.619134 7.124011 25 C 4.977394 7.977975 8.999482 4.484851 6.109463 26 C 5.271396 2.370679 3.620217 2.359025 3.016903 27 C 6.426991 3.619172 2.345859 2.652288 3.658777 28 C 7.589220 4.071296 1.345327 4.035238 4.672357 29 C 7.832624 3.614269 2.349196 4.946155 5.145325 30 C 6.919235 2.344035 3.605192 4.795385 4.708519 31 C 5.605869 1.357532 4.059269 3.681933 3.680021 32 H 8.027328 6.925311 6.840210 4.789075 3.125853 33 H 6.817481 3.433706 5.039199 4.293703 2.133869 34 H 4.129634 4.774419 5.744083 0.976570 3.221947 35 H 2.845385 2.276126 6.218648 3.354485 4.120113 36 H 2.454361 7.240107 10.612947 6.055091 6.874916 37 H 4.424487 8.703285 11.369734 6.580540 7.282625 38 H 6.770457 10.780283 12.692737 7.985766 8.779833 39 H 7.115378 9.737236 9.784207 5.806192 7.449896 40 H 4.918617 7.365614 7.995012 3.639295 5.617062 41 H 6.570670 4.507623 2.585384 2.258332 3.774798 42 H 8.864321 4.503515 2.589251 5.988915 6.112767 43 H 7.353967 2.554285 4.505632 5.761842 5.435733 44 H 4.186007 2.294887 6.136931 3.358545 2.074364 45 H 3.532836 3.821776 6.767335 2.726067 2.042336 46 H 4.196529 4.643570 5.470447 2.617591 5.175016 47 H 3.436390 4.390818 6.571096 3.936993 5.960286 48 H 4.593321 3.475643 4.882317 3.362185 5.265847 6 7 8 9 10 6 N 0.000000 7 N 2.256812 0.000000 8 N 4.433943 6.421934 0.000000 9 N 9.141230 11.221539 7.629018 0.000000 10 C 1.317440 1.358419 5.725251 9.904675 0.000000 11 C 2.200998 1.318666 5.660116 11.304228 2.087023 12 C 2.437565 3.602452 3.365389 10.022378 3.475116 13 C 3.303596 4.415625 2.969674 10.005791 4.296374 14 C 4.612623 5.898991 2.477061 10.046955 5.730712 15 C 5.741617 6.934262 3.180349 10.373324 6.784993 16 C 4.719100 6.436135 1.300263 8.886057 5.988747 17 C 6.051689 8.058778 2.302736 7.749798 7.364213 18 C 5.248291 7.370504 1.381588 6.857699 6.549959 19 C 8.214985 10.354163 6.488906 1.157223 9.064094 20 C 5.621704 7.856241 2.467299 5.384119 6.839248 21 C 6.523758 8.771547 3.729615 4.825810 7.696228 22 C 7.239494 9.484647 4.874519 3.504894 8.302676 23 C 7.162003 9.367680 5.086922 2.591459 8.132216 24 C 6.347460 8.513100 4.253957 3.506448 7.321173 25 C 5.524975 7.718510 2.875621 4.827894 6.633759 26 C 4.034201 4.378780 4.429770 11.345668 4.667213 27 C 4.409715 4.486767 5.192887 11.526375 4.793350 28 C 5.493299 5.064780 6.538862 12.842766 5.642388 29 C 6.183115 5.524314 7.208133 13.924012 6.315642 30 C 5.922192 5.432978 6.683848 13.784533 6.220151 31 C 4.914793 4.878995 5.357915 12.559792 5.444130 32 H 2.097995 2.150693 6.344974 9.602270 1.080947 33 H 3.229863 2.145192 6.157178 12.252312 3.146153 34 H 3.230916 5.011180 1.933007 8.156641 4.366857 35 H 5.091416 6.136648 3.316949 10.938496 6.148938 36 H 6.925175 8.953239 3.344974 7.700875 8.222299 37 H 6.892356 9.093712 4.065517 5.629532 8.089397 38 H 8.066529 10.291014 5.831051 3.485879 9.097066 39 H 6.605790 8.658928 4.894194 3.488848 7.459094 40 H 5.120861 7.209601 2.530894 5.641225 6.207776 41 H 4.202125 4.550350 4.945015 10.729483 4.595821 42 H 7.129281 6.249269 8.280876 14.926848 7.140109 43 H 6.715029 6.102681 7.438613 14.689738 6.986674 44 H 3.263624 3.958531 4.077503 10.951313 4.120649 45 H 2.520290 4.181401 2.755551 9.195540 3.746114 46 H 5.636169 6.957607 3.005620 9.656050 6.662543 47 H 6.638268 7.923457 3.472785 10.549017 7.743820 48 H 6.093020 6.951863 4.187281 11.338366 6.995930 11 12 13 14 15 11 C 0.000000 12 C 2.527013 0.000000 13 C 3.386785 1.551843 0.000000 14 C 4.799323 2.545233 1.563362 0.000000 15 C 5.895013 3.919089 2.562080 1.535140 0.000000 16 C 5.460405 2.976479 2.526694 1.506845 2.481733 17 C 7.236445 4.808033 4.826052 3.916758 4.665909 18 C 6.680893 4.390969 4.277031 3.673207 4.351120 19 C 10.350235 8.951933 8.927745 8.921218 9.276656 20 C 7.383995 5.363087 5.287781 4.937647 5.488841 21 C 8.362158 6.396647 6.524921 6.143712 6.775047 22 C 9.233751 7.471396 7.589644 7.340946 7.891988 23 C 9.233619 7.661074 7.624597 7.539624 7.941652 24 C 8.356880 6.823949 6.600134 6.600249 6.884220 25 C 7.389436 5.631996 5.348365 5.240453 5.573686 26 C 3.311550 2.515272 1.525480 2.537177 2.998812 27 C 3.728187 3.582608 2.535969 3.621154 3.663568 28 C 4.388843 4.717843 3.805944 4.764087 4.653936 29 C 4.696854 5.075110 4.347951 5.118464 5.094391 30 C 4.367535 4.385581 3.844192 4.417032 4.637110 31 C 3.677800 3.103665 2.557356 3.122386 3.616995 32 H 3.130484 4.461612 5.222219 6.633954 7.635041 33 H 1.080393 2.862555 3.590797 4.876242 5.918951 34 H 4.378311 2.658296 1.930847 2.489972 3.085963 35 H 4.916903 2.740340 2.164075 1.091863 2.153763 36 H 8.159917 5.769122 5.885516 4.952586 5.662560 37 H 8.604077 6.547940 6.812827 6.305966 7.047927 38 H 10.066711 8.329712 8.548913 8.270236 8.869587 39 H 8.605375 7.280772 6.942358 7.076699 7.227080 40 H 6.846892 5.149632 4.636203 4.618499 4.802522 41 H 4.015747 3.827839 2.732290 3.865189 3.817062 42 H 5.527078 6.121974 5.430743 6.168536 6.057598 43 H 5.012884 5.061973 4.689605 5.088364 5.348097 44 H 2.726078 1.089807 2.184573 2.816667 4.228148 45 H 3.299270 1.089351 2.176906 2.735708 4.181292 46 H 6.069479 4.220302 2.781806 2.168659 1.091195 47 H 6.848018 4.712071 3.512146 2.171900 1.091928 48 H 5.883119 4.245182 2.833732 2.176195 1.091237 16 17 18 19 20 16 C 0.000000 17 C 2.431830 0.000000 18 C 2.228415 1.363580 0.000000 19 C 7.738135 6.606195 5.700483 0.000000 20 C 3.598179 2.533333 1.473671 4.226897 0.000000 21 C 4.717912 3.027652 2.501122 3.716840 1.398938 22 C 5.973259 4.402642 3.771926 2.452124 2.418946 23 C 6.320352 5.196930 4.266257 1.434236 2.792661 24 C 5.541689 4.933448 3.763058 2.452692 2.418696 25 C 4.160160 3.753771 2.486980 3.718161 1.398115 26 C 3.869703 6.254569 5.764149 10.295894 6.771127 27 C 4.878320 7.245450 6.566091 10.540966 7.384099 28 C 6.127909 8.532486 7.914689 11.877435 8.761550 29 C 6.575866 8.988779 8.556142 12.919439 9.553474 30 C 5.869296 8.216740 7.963399 12.729679 9.095354 31 C 4.530281 6.859106 6.611905 11.484784 7.766117 32 H 6.772837 7.963015 7.060916 8.855767 7.138675 33 H 5.741385 7.651119 7.229843 11.268590 8.082125 34 H 2.451238 4.201292 3.186733 7.100511 3.789993 35 H 2.120152 4.265926 4.331649 9.799371 5.703172 36 H 3.489931 1.079241 2.204727 6.596987 2.932367 37 H 4.820784 2.742538 2.723906 4.581961 2.158006 38 H 6.859582 5.067129 4.644706 2.672083 3.401624 39 H 6.183727 5.870635 4.631886 2.673221 3.401340 40 H 3.782619 4.021572 2.686136 4.591137 2.147619 41 H 4.901277 7.149287 6.296229 9.786991 6.927992 42 H 7.639188 10.054141 9.631807 13.937855 10.623460 43 H 6.509346 8.771427 8.658616 13.616852 9.865495 44 H 3.391184 5.163352 5.013728 9.865023 6.126613 45 H 2.566330 3.952429 3.545742 8.111491 4.479896 46 H 2.769585 4.794076 4.199530 8.596366 5.102550 47 H 2.685472 4.465475 4.391103 9.443308 5.585610 48 H 3.436845 5.699236 5.407479 10.257357 6.537219 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405812 1.398083 0.000000 24 C 2.783543 2.421117 1.397236 0.000000 25 C 2.409701 2.784130 2.406214 1.384526 0.000000 26 C 8.035349 9.075415 9.032074 7.931470 6.723767 27 C 8.708316 9.616526 9.375186 8.161372 7.077708 28 C 10.088454 10.998191 10.734689 9.500093 8.439221 29 C 10.842720 11.851437 11.714357 10.535252 9.393866 30 C 10.318225 11.425675 11.450493 10.366269 9.137448 31 C 8.964203 10.094233 10.178151 9.144929 7.885666 32 H 7.904259 8.342263 8.067561 7.311552 6.816293 33 H 9.087525 10.044174 10.101501 9.207733 8.159897 34 H 5.113315 6.002795 5.845694 4.732578 3.546664 35 H 6.797383 8.065958 8.394744 7.543250 6.170726 36 H 2.929159 4.246132 5.260216 5.270470 4.274588 37 H 1.083953 2.131952 3.383621 3.867280 3.396464 38 H 2.145257 1.083670 2.154424 3.402483 3.867774 39 H 3.867305 3.402663 2.153644 1.083770 2.146057 40 H 3.390241 3.866935 3.388606 2.140991 1.082824 41 H 8.271130 9.065088 8.692111 7.425471 6.442704 42 H 11.919573 12.917623 12.752296 11.552834 10.432796 43 H 11.040900 12.200453 12.309006 11.271592 10.010300 44 H 7.081062 8.233803 8.545215 7.776087 6.546883 45 H 5.411091 6.505786 6.802146 6.089653 4.906824 46 H 6.455884 7.444765 7.324467 6.170627 4.939491 47 H 6.780518 7.938228 8.093016 7.130555 5.817254 48 H 7.837370 8.942014 8.944453 7.837020 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.392470 0.000000 28 C 2.402507 1.383755 0.000000 29 C 2.822561 2.426988 1.383027 0.000000 30 C 2.441612 2.784450 2.377863 1.389075 0.000000 31 C 1.392661 2.374793 2.713971 2.389234 1.382088 32 H 5.638036 5.628094 6.451511 7.214005 7.222725 33 H 3.154120 3.662871 4.067702 4.067766 3.605218 34 H 3.200885 3.616675 4.999279 5.880430 5.636775 35 H 2.761141 4.035971 4.987715 5.044087 4.092138 36 H 7.308872 8.320946 9.602671 10.028730 9.212724 37 H 8.333722 9.146987 10.512666 11.152846 10.504251 38 H 10.050748 10.637497 12.020843 12.844002 12.371785 39 H 8.156372 8.202583 9.489140 10.617045 10.589291 40 H 5.909778 6.147289 7.486923 8.491403 8.327413 41 H 2.145390 1.081280 2.144242 3.400279 3.865611 42 H 3.905403 3.401073 2.143555 1.083111 2.163393 43 H 3.407050 3.867188 3.376022 2.163744 1.083354 44 H 2.735656 3.982232 4.913819 4.968305 4.034161 45 H 3.460697 4.488988 5.708166 6.127768 5.421317 46 H 3.319628 3.649659 4.729931 5.436187 5.219984 47 H 4.008890 4.725183 5.635919 5.959840 5.408390 48 H 2.672615 3.194843 3.928974 4.239546 3.854446 31 32 33 34 35 31 C 0.000000 32 H 6.482771 0.000000 33 H 3.111757 4.160473 0.000000 34 H 4.435483 4.997243 4.958492 0.000000 35 H 2.825857 7.126579 4.790152 3.490855 0.000000 36 H 7.857895 8.771744 8.579864 5.241491 5.210312 37 H 9.128601 8.364412 9.263748 5.641088 6.806596 38 H 11.025055 9.093957 10.880640 7.024957 8.932566 39 H 9.443417 7.360109 9.481451 5.017181 8.082223 40 H 7.133951 6.457975 7.578467 2.763552 5.632002 41 H 3.363273 5.287856 4.219465 3.180689 4.520090 42 H 3.383821 7.994768 4.832175 6.933015 6.050503 43 H 2.132288 8.009675 4.111504 6.554913 4.560432 44 H 2.795407 5.157504 2.687493 3.642279 2.566798 45 H 4.096945 4.595960 3.788665 2.556654 3.027033 46 H 4.243546 7.405756 6.246775 2.661218 3.059942 47 H 4.431292 8.590286 6.841426 3.892194 2.515920 48 H 3.072609 7.889738 5.746746 3.761478 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.317108 0.000000 38 H 4.709072 2.456784 0.000000 39 H 6.282020 4.951011 4.296807 0.000000 40 H 4.743503 4.291557 4.950588 2.471009 0.000000 41 H 8.225235 8.821120 10.108372 7.364010 5.466394 42 H 11.090058 12.235156 13.915338 11.593763 9.510142 43 H 9.718337 11.142957 13.114618 11.547596 9.242802 44 H 6.059052 7.091043 9.038184 8.290852 6.109598 45 H 4.860938 5.512788 7.321949 6.660075 4.599212 46 H 5.801911 6.886861 8.469231 6.397369 4.059859 47 H 5.352696 6.962295 8.867068 7.549730 5.159336 48 H 6.692485 8.111262 9.929669 8.104601 5.718579 41 42 43 44 45 41 H 0.000000 42 H 4.282450 0.000000 43 H 4.948451 2.525161 0.000000 44 H 4.472638 5.967244 4.508229 0.000000 45 H 4.571804 7.185446 6.066522 1.770663 0.000000 46 H 3.490973 6.390391 6.053609 4.763535 4.408188 47 H 4.894009 6.873490 5.987018 4.914508 4.827202 48 H 3.557231 5.135037 4.549646 4.420240 4.743366 46 47 48 46 H 0.000000 47 H 1.773467 0.000000 48 H 1.772069 1.768433 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724374 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4748278347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000332 -0.000024 0.000075 Rot= 1.000000 0.000002 -0.000003 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453691 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000997 -0.000005564 0.000000834 2 9 0.000002687 0.000005281 -0.000004064 3 9 0.000004828 -0.000000179 -0.000003633 4 8 -0.000001436 -0.000004503 -0.000005175 5 7 -0.000010984 0.000013599 -0.000000250 6 7 0.000011307 0.000000289 -0.000002105 7 7 0.000003686 0.000000404 -0.000000949 8 7 -0.000012285 -0.000000172 -0.000003799 9 7 -0.000004634 0.000005449 -0.000005399 10 6 -0.000001020 -0.000004709 0.000007142 11 6 -0.000000334 -0.000009378 0.000007218 12 6 0.000001350 -0.000018054 -0.000004985 13 6 -0.000009672 0.000016902 -0.000004626 14 6 0.000002440 -0.000005908 0.000004820 15 6 0.000004137 0.000006487 0.000005100 16 6 0.000022645 -0.000002241 -0.000001047 17 6 -0.000001935 0.000004973 0.000000475 18 6 0.000001633 -0.000003777 0.000003610 19 6 0.000007335 -0.000014303 0.000008071 20 6 0.000001410 -0.000001082 0.000000469 21 6 0.000001143 -0.000002178 -0.000010075 22 6 0.000006737 -0.000002857 -0.000005955 23 6 -0.000005612 0.000004990 -0.000000786 24 6 -0.000003318 0.000000965 0.000003192 25 6 -0.000006371 0.000002660 0.000003428 26 6 0.000001422 -0.000004098 0.000003787 27 6 0.000004347 -0.000000193 -0.000002302 28 6 -0.000010771 0.000000369 0.000012660 29 6 0.000004530 0.000003267 -0.000004203 30 6 0.000002935 -0.000000229 -0.000002435 31 6 -0.000006061 -0.000001956 0.000007396 32 1 0.000001563 0.000001829 -0.000000553 33 1 -0.000000079 0.000002635 0.000000162 34 1 -0.000004458 0.000004070 -0.000001034 35 1 0.000001034 0.000001362 -0.000001423 36 1 0.000000129 0.000000935 0.000000902 37 1 -0.000001677 -0.000000426 0.000000423 38 1 0.000000644 -0.000001400 -0.000000602 39 1 -0.000001200 -0.000000629 0.000000697 40 1 -0.000000997 0.000000037 -0.000001926 41 1 0.000000293 0.000000545 -0.000001404 42 1 -0.000000902 0.000000952 0.000001433 43 1 -0.000000170 0.000001067 -0.000000216 44 1 -0.000001823 0.000003472 -0.000005325 45 1 0.000003236 0.000001421 0.000003278 46 1 -0.000001647 0.000000617 -0.000000944 47 1 -0.000003331 -0.000001910 0.000000139 48 1 0.000000242 0.000001167 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022645 RMS 0.000005192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010534 RMS 0.000003112 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.67D-08 DEPred=-5.97D-08 R= 9.49D-01 Trust test= 9.49D-01 RLast= 1.55D-03 DXMaxT set to 1.78D-01 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00283 0.00333 0.00762 0.00958 Eigenvalues --- 0.01002 0.01114 0.01279 0.01556 0.01639 Eigenvalues --- 0.01811 0.01884 0.02022 0.02111 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02219 Eigenvalues --- 0.02228 0.02238 0.02243 0.02248 0.02263 Eigenvalues --- 0.02264 0.02272 0.02291 0.02299 0.02305 Eigenvalues --- 0.02392 0.02472 0.02524 0.02571 0.03161 Eigenvalues --- 0.04388 0.04442 0.04612 0.05110 0.05415 Eigenvalues --- 0.05516 0.05603 0.05920 0.06032 0.06679 Eigenvalues --- 0.06937 0.08222 0.08494 0.09567 0.12687 Eigenvalues --- 0.15240 0.15692 0.15979 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16025 0.16084 0.16575 0.17106 Eigenvalues --- 0.18693 0.19254 0.20475 0.22016 0.22188 Eigenvalues --- 0.22338 0.22909 0.22999 0.23479 0.23624 Eigenvalues --- 0.23948 0.24387 0.24735 0.24920 0.24986 Eigenvalues --- 0.25004 0.25049 0.25171 0.25819 0.25971 Eigenvalues --- 0.26821 0.27846 0.28858 0.29638 0.30351 Eigenvalues --- 0.30860 0.32642 0.33422 0.34537 0.34658 Eigenvalues --- 0.34699 0.34738 0.35010 0.35050 0.35435 Eigenvalues --- 0.35500 0.35534 0.35549 0.35580 0.35621 Eigenvalues --- 0.35669 0.35839 0.35933 0.36106 0.36313 Eigenvalues --- 0.38024 0.39941 0.40426 0.42193 0.42793 Eigenvalues --- 0.43342 0.43644 0.44984 0.46085 0.46895 Eigenvalues --- 0.46924 0.47085 0.47228 0.47275 0.47629 Eigenvalues --- 0.48090 0.48565 0.49097 0.50654 0.52392 Eigenvalues --- 0.52553 0.53216 0.53969 0.55986 0.60287 Eigenvalues --- 0.64553 0.65695 1.30115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.00052987D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05862 0.08494 -0.01989 -0.12613 -0.02064 RFO-DIIS coefs: -0.01984 0.03332 0.01764 -0.00533 -0.00269 Iteration 1 RMS(Cart)= 0.00031392 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27927 0.00000 0.00001 0.00001 0.00002 3.27929 R2 3.24803 -0.00000 -0.00000 -0.00001 -0.00001 3.24802 R3 2.56536 -0.00000 -0.00000 -0.00001 -0.00001 2.56535 R4 2.54230 0.00001 -0.00000 0.00001 0.00001 2.54231 R5 2.65745 -0.00001 0.00002 -0.00003 -0.00001 2.65744 R6 1.84545 -0.00000 -0.00001 0.00000 -0.00001 1.84544 R7 2.55552 0.00001 -0.00002 0.00004 0.00002 2.55554 R8 2.54016 -0.00001 0.00002 -0.00004 -0.00001 2.54014 R9 2.73683 0.00000 0.00002 -0.00000 0.00002 2.73685 R10 2.48960 -0.00000 -0.00001 -0.00000 -0.00001 2.48959 R11 2.56704 0.00000 0.00002 -0.00001 0.00001 2.56705 R12 2.49192 0.00000 -0.00003 0.00004 0.00001 2.49192 R13 2.45714 -0.00001 0.00000 -0.00001 -0.00001 2.45713 R14 2.61082 0.00000 -0.00001 0.00001 0.00001 2.61083 R15 2.18684 -0.00001 0.00001 -0.00001 -0.00000 2.18683 R16 2.04269 0.00000 -0.00001 0.00001 0.00000 2.04269 R17 2.04165 0.00000 -0.00001 0.00001 0.00000 2.04165 R18 2.93256 -0.00001 0.00001 -0.00003 -0.00002 2.93254 R19 2.05944 0.00001 -0.00000 0.00001 0.00001 2.05944 R20 2.05857 0.00000 -0.00001 0.00001 0.00000 2.05858 R21 2.95433 -0.00001 0.00003 -0.00002 0.00000 2.95433 R22 2.88274 -0.00000 -0.00001 -0.00002 -0.00003 2.88271 R23 2.90099 -0.00001 -0.00000 -0.00002 -0.00003 2.90097 R24 2.84752 -0.00000 -0.00003 0.00003 -0.00000 2.84752 R25 2.06332 0.00000 -0.00001 0.00001 -0.00000 2.06332 R26 2.06206 -0.00000 -0.00000 -0.00000 -0.00001 2.06205 R27 2.06345 0.00000 -0.00000 0.00001 0.00001 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57679 -0.00000 0.00001 -0.00001 -0.00000 2.57679 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00001 -0.00002 -0.00000 2.78483 R32 2.71031 0.00001 -0.00001 0.00002 0.00001 2.71033 R33 2.64361 -0.00001 0.00000 -0.00002 -0.00002 2.64359 R34 2.64205 -0.00001 0.00001 -0.00002 -0.00002 2.64204 R35 2.61456 0.00000 0.00001 0.00000 0.00001 2.61457 R36 2.04837 0.00000 -0.00001 0.00001 0.00000 2.04838 R37 2.64199 -0.00001 0.00000 -0.00002 -0.00002 2.64197 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64039 -0.00000 0.00000 -0.00001 -0.00001 2.64039 R40 2.61638 0.00000 0.00001 0.00000 0.00001 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00001 2.04802 R42 2.04624 0.00000 -0.00000 0.00001 0.00000 2.04624 R43 2.63139 0.00000 0.00000 0.00000 0.00001 2.63139 R44 2.63175 0.00000 -0.00001 0.00001 0.00000 2.63175 R45 2.61492 -0.00001 -0.00000 -0.00001 -0.00002 2.61490 R46 2.04332 -0.00000 0.00001 -0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00001 -0.00001 0.00000 2.61354 R48 2.62497 -0.00000 -0.00001 0.00000 -0.00001 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61177 0.00000 0.00001 0.00001 0.00001 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56212 0.00000 -0.00003 0.00004 0.00001 1.56213 A2 1.86517 -0.00001 0.00009 -0.00014 -0.00005 1.86512 A3 1.90973 -0.00000 0.00005 -0.00006 -0.00002 1.90971 A4 2.11126 -0.00000 -0.00008 0.00006 -0.00002 2.11124 A5 2.26183 0.00000 0.00003 0.00001 0.00003 2.26186 A6 1.79095 0.00000 -0.00009 0.00011 0.00002 1.79097 A7 1.78784 0.00000 -0.00007 0.00007 0.00000 1.78784 A8 1.96092 0.00000 -0.00002 0.00003 0.00001 1.96093 A9 2.00700 -0.00000 0.00010 -0.00012 -0.00001 2.00699 A10 2.12442 0.00000 -0.00005 0.00008 0.00003 2.12445 A11 2.15174 -0.00000 -0.00005 0.00004 -0.00001 2.15173 A12 1.92926 0.00000 0.00001 -0.00000 0.00001 1.92927 A13 2.14568 0.00000 -0.00001 -0.00000 -0.00001 2.14567 A14 2.20822 -0.00000 -0.00000 0.00000 0.00000 2.20822 A15 1.96760 0.00001 0.00003 0.00001 0.00004 1.96763 A16 1.89910 -0.00000 0.00003 -0.00003 -0.00001 1.89909 A17 1.85574 -0.00001 -0.00003 -0.00003 -0.00005 1.85568 A18 1.92604 -0.00000 0.00001 -0.00002 -0.00001 1.92603 A19 1.91598 -0.00000 -0.00003 0.00004 0.00002 1.91599 A20 1.89701 0.00000 -0.00002 0.00003 0.00002 1.89703 A21 1.91616 0.00000 -0.00001 0.00002 0.00000 1.91616 A22 1.92465 -0.00001 -0.00002 -0.00005 -0.00008 1.92458 A23 1.86895 -0.00000 0.00002 -0.00007 -0.00004 1.86891 A24 1.91249 -0.00000 0.00000 0.00001 0.00001 1.91250 A25 1.91357 0.00000 -0.00000 0.00005 0.00005 1.91362 A26 1.92762 0.00001 0.00001 0.00004 0.00006 1.92768 A27 1.94701 0.00000 -0.00000 -0.00000 -0.00000 1.94700 A28 1.93301 0.00000 -0.00011 0.00010 -0.00000 1.93301 A29 1.88249 -0.00000 0.00007 -0.00007 -0.00001 1.88248 A30 1.90825 -0.00000 0.00004 -0.00003 0.00002 1.90827 A31 1.90192 0.00000 0.00001 -0.00002 -0.00001 1.90192 A32 1.88990 0.00000 -0.00001 0.00002 0.00001 1.88991 A33 1.92300 0.00000 0.00004 -0.00001 0.00003 1.92303 A34 1.92671 0.00000 -0.00001 0.00001 -0.00000 1.92671 A35 1.93338 -0.00000 -0.00003 0.00000 -0.00003 1.93336 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89504 -0.00000 0.00001 -0.00000 0.00001 1.89504 A38 1.88841 0.00000 -0.00001 0.00001 -0.00000 1.88841 A39 1.98315 -0.00000 0.00003 -0.00005 -0.00002 1.98314 A40 2.14059 -0.00001 -0.00002 -0.00003 -0.00005 2.14053 A41 2.15908 0.00001 -0.00001 0.00008 0.00007 2.15915 A42 1.92826 -0.00000 0.00003 -0.00003 -0.00000 1.92826 A43 2.11001 0.00000 -0.00001 0.00002 0.00000 2.11001 A44 2.24470 0.00000 -0.00001 0.00001 -0.00000 2.24469 A45 1.99024 0.00000 -0.00001 0.00000 -0.00000 1.99024 A46 2.08621 -0.00000 0.00001 -0.00001 0.00000 2.08621 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20666 A48 2.11278 0.00000 0.00001 0.00000 0.00001 2.11279 A49 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A50 2.07649 -0.00000 -0.00001 -0.00001 -0.00001 2.07648 A51 2.10772 0.00000 0.00000 0.00000 0.00001 2.10772 A52 2.09768 -0.00000 -0.00000 -0.00000 -0.00000 2.09768 A53 2.07765 -0.00000 -0.00000 -0.00000 -0.00000 2.07764 A54 2.08983 0.00000 -0.00001 0.00001 0.00001 2.08984 A55 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A56 2.09345 -0.00000 0.00001 -0.00001 -0.00001 2.09344 A57 2.09326 0.00000 -0.00000 0.00001 0.00001 2.09327 A58 2.09510 0.00000 -0.00001 0.00001 0.00001 2.09510 A59 2.09482 -0.00000 0.00001 -0.00002 -0.00001 2.09481 A60 2.09027 0.00000 -0.00001 0.00001 0.00001 2.09028 A61 2.09328 -0.00000 0.00001 -0.00001 -0.00001 2.09327 A62 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00001 -0.00000 0.00001 2.10719 A64 2.08342 -0.00000 -0.00001 -0.00000 -0.00001 2.08340 A65 2.09256 0.00000 0.00001 0.00000 0.00001 2.09257 A66 2.10555 -0.00001 -0.00000 -0.00003 -0.00003 2.10552 A67 2.13538 0.00001 0.00001 0.00003 0.00003 2.13541 A68 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A69 2.09184 0.00000 0.00001 -0.00001 0.00000 2.09184 A70 2.09015 0.00000 0.00001 0.00001 0.00001 2.09016 A71 2.10120 -0.00000 -0.00001 -0.00000 -0.00002 2.10118 A72 2.06877 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07447 -0.00000 0.00001 -0.00002 -0.00001 2.07446 A74 2.13995 0.00000 -0.00001 0.00002 0.00001 2.13996 A75 2.06188 -0.00000 0.00001 -0.00002 -0.00001 2.06187 A76 2.09863 0.00000 -0.00001 0.00002 0.00001 2.09864 A77 2.12268 0.00000 -0.00000 -0.00000 -0.00000 2.12268 A78 2.07910 0.00000 -0.00000 0.00001 0.00001 2.07911 A79 2.12293 -0.00000 -0.00000 -0.00001 -0.00001 2.12292 A80 2.08116 -0.00000 0.00001 -0.00001 0.00000 2.08116 A81 2.07833 0.00001 -0.00000 0.00003 0.00003 2.07835 A82 2.05339 -0.00000 -0.00000 -0.00001 -0.00002 2.05338 A83 2.15146 -0.00000 0.00000 -0.00001 -0.00001 2.15145 A84 3.14089 -0.00000 -0.00005 0.00003 -0.00002 3.14087 A85 3.14263 -0.00001 -0.00005 -0.00006 -0.00011 3.14252 D1 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D2 3.11361 0.00000 0.00005 -0.00001 0.00004 3.11365 D3 0.00700 -0.00000 -0.00003 -0.00004 -0.00007 0.00693 D4 -3.11381 -0.00000 -0.00000 -0.00006 -0.00006 -3.11387 D5 1.25597 -0.00000 -0.00011 -0.00004 -0.00015 1.25582 D6 -0.85297 0.00000 -0.00009 -0.00002 -0.00012 -0.85308 D7 -2.95093 -0.00000 -0.00011 -0.00001 -0.00011 -2.95104 D8 0.00136 0.00000 0.00002 0.00002 0.00005 0.00140 D9 3.11661 -0.00000 0.00002 -0.00007 -0.00006 3.11655 D10 -0.00219 -0.00000 -0.00002 -0.00002 -0.00003 -0.00223 D11 -3.13561 0.00000 0.00005 -0.00003 0.00002 -3.13559 D12 -3.11447 0.00000 -0.00000 0.00009 0.00008 -3.11439 D13 0.03529 0.00000 0.00006 0.00008 0.00013 0.03542 D14 -1.56839 0.00000 0.00014 0.00005 0.00019 -1.56820 D15 2.57222 0.00000 0.00008 0.00010 0.00018 2.57240 D16 0.53181 0.00000 0.00010 0.00009 0.00019 0.53200 D17 1.54096 0.00000 0.00013 -0.00006 0.00006 1.54102 D18 -0.60162 0.00000 0.00007 -0.00001 0.00006 -0.60156 D19 -2.64202 0.00000 0.00009 -0.00002 0.00007 -2.64195 D20 -0.00013 -0.00000 -0.00003 -0.00002 -0.00005 -0.00018 D21 3.13440 -0.00000 0.00001 -0.00004 -0.00002 3.13438 D22 -0.00113 0.00000 0.00002 0.00001 0.00003 -0.00110 D23 -3.13554 0.00000 -0.00002 0.00003 0.00000 -3.13554 D24 0.00195 -0.00000 -0.00000 0.00000 0.00000 0.00195 D25 3.13500 -0.00000 -0.00006 0.00001 -0.00005 3.13495 D26 -0.00697 -0.00000 0.00002 -0.00009 -0.00007 -0.00704 D27 -3.12025 -0.00000 -0.00003 -0.00000 -0.00003 -3.12028 D28 0.01271 0.00000 -0.00004 0.00006 0.00001 0.01272 D29 -3.14151 0.00000 -0.00001 0.00005 0.00003 -3.14148 D30 0.91745 -0.00000 -0.00029 -0.00001 -0.00030 0.91714 D31 3.03371 -0.00001 -0.00033 -0.00006 -0.00039 3.03332 D32 -1.13119 0.00000 -0.00031 0.00003 -0.00028 -1.13147 D33 3.04488 0.00000 -0.00023 -0.00006 -0.00029 3.04458 D34 -1.12205 -0.00001 -0.00026 -0.00011 -0.00038 -1.12243 D35 0.99624 0.00000 -0.00025 -0.00002 -0.00027 0.99597 D36 -1.14781 0.00000 -0.00026 -0.00001 -0.00027 -1.14808 D37 0.96845 -0.00001 -0.00029 -0.00006 -0.00035 0.96810 D38 3.08674 0.00000 -0.00028 0.00003 -0.00024 3.08649 D39 -1.05073 0.00000 -0.00000 0.00000 -0.00000 -1.05073 D40 1.07911 -0.00000 -0.00002 0.00004 0.00001 1.07912 D41 -3.13882 0.00000 -0.00006 0.00007 0.00001 -3.13880 D42 3.12133 0.00000 0.00003 0.00001 0.00004 3.12136 D43 -1.03202 0.00000 0.00000 0.00005 0.00005 -1.03197 D44 1.03324 0.00000 -0.00003 0.00008 0.00005 1.03329 D45 1.01153 -0.00000 0.00002 -0.00009 -0.00007 1.01146 D46 3.14137 -0.00000 -0.00000 -0.00005 -0.00005 3.14132 D47 -1.07656 -0.00000 -0.00004 -0.00002 -0.00005 -1.07661 D48 -0.01199 -0.00000 0.00001 -0.00004 -0.00002 -0.01201 D49 -3.13702 -0.00000 0.00004 -0.00004 0.00001 -3.13701 D50 2.06598 0.00000 0.00001 -0.00003 -0.00002 2.06596 D51 -1.05905 0.00000 0.00004 -0.00003 0.00001 -1.05904 D52 -2.10805 0.00000 0.00002 0.00004 0.00006 -2.10799 D53 1.05011 0.00000 0.00005 0.00004 0.00009 1.05020 D54 1.00184 -0.00000 0.00004 0.00006 0.00010 1.00194 D55 3.09642 0.00000 0.00006 0.00005 0.00012 3.09654 D56 -1.09539 0.00000 0.00002 0.00007 0.00009 -1.09530 D57 -1.14221 0.00000 0.00015 -0.00005 0.00010 -1.14211 D58 0.95237 0.00000 0.00017 -0.00006 0.00011 0.95248 D59 3.04374 0.00000 0.00013 -0.00004 0.00009 3.04383 D60 3.07840 -0.00000 0.00013 -0.00005 0.00008 3.07848 D61 -1.11020 -0.00000 0.00015 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D80 3.11275 0.00000 0.00001 0.00001 0.00002 3.11277 D81 -3.13175 -0.00000 -0.00001 -0.00001 -0.00002 -3.13177 D82 0.00247 -0.00000 -0.00001 -0.00001 -0.00001 0.00246 D83 0.00767 -0.00000 -0.00000 -0.00001 -0.00001 0.00765 D84 -3.14130 -0.00000 -0.00000 -0.00001 -0.00001 -3.14130 D85 0.00656 -0.00000 -0.00000 -0.00001 -0.00001 0.00655 D86 3.13906 -0.00000 -0.00000 -0.00001 -0.00001 3.13905 D87 -3.11721 -0.00000 -0.00001 -0.00000 -0.00001 -3.11722 D88 0.01529 -0.00000 -0.00001 0.00000 -0.00001 0.01528 D89 3.13928 0.00000 -0.00001 0.00000 -0.00001 3.13928 D90 0.00096 0.00000 -0.00000 0.00000 -0.00000 0.00095 D91 0.00675 0.00000 -0.00001 0.00000 -0.00001 0.00674 D92 -3.13157 -0.00000 -0.00000 -0.00000 -0.00001 -3.13158 D93 3.14080 -0.00000 0.00001 -0.00000 0.00001 3.14081 D94 0.00229 -0.00000 0.00001 0.00000 0.00001 0.00230 D95 -0.00406 -0.00000 0.00001 0.00000 0.00001 -0.00405 D96 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D97 -0.00032 0.00000 -0.00000 0.00001 0.00000 -0.00032 D98 -3.13450 0.00000 -0.00000 0.00000 -0.00000 -3.13451 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D100 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12603 0.00000 0.00002 0.00001 0.00003 -3.12600 D102 0.01421 0.00000 0.00004 -0.00001 0.00003 0.01425 D103 -0.00014 -0.00000 -0.00001 0.00001 0.00000 -0.00014 D104 3.14010 -0.00000 0.00001 -0.00001 0.00000 3.14010 D105 -0.01272 0.00000 0.00003 -0.00001 0.00002 -0.01270 D106 3.12576 -0.00000 -0.00002 -0.00001 -0.00002 3.12574 D107 -3.13831 0.00000 0.00006 -0.00001 0.00005 -3.13827 D108 0.00016 0.00000 0.00001 -0.00001 0.00001 0.00017 D109 3.14140 -0.00000 0.00001 -0.00003 -0.00001 3.14139 D110 0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00004 D111 0.00117 -0.00000 -0.00001 -0.00001 -0.00002 0.00115 D112 -3.14019 0.00000 -0.00003 0.00003 -0.00001 -3.14020 D113 -3.14131 0.00000 0.00001 -0.00000 0.00001 -3.14130 D114 -0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00005 D115 0.00005 -0.00000 0.00003 -0.00003 -0.00000 0.00005 D116 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00002 D118 -3.14102 -0.00000 -0.00004 0.00003 -0.00001 -3.14103 D119 -3.14128 0.00000 0.00000 0.00001 0.00001 -3.14127 D120 0.00092 -0.00000 -0.00001 -0.00000 -0.00001 0.00090 D121 3.13844 -0.00000 -0.00004 -0.00001 -0.00005 3.13839 D122 -0.00008 -0.00000 0.00001 -0.00002 -0.00001 -0.00009 D123 -0.00374 -0.00000 -0.00003 -0.00001 -0.00003 -0.00377 D124 3.14093 0.00000 0.00002 -0.00001 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001821 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-9.921568D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976516 7.927026 6.670878 2 9 0 -1.997904 10.815025 2.821589 3 9 0 2.359795 9.388155 -0.061867 4 8 0 1.085594 8.421398 4.461205 5 7 0 1.126675 11.192985 5.092230 6 7 0 2.133365 10.914669 5.951254 7 7 0 2.715934 12.605964 4.575284 8 7 0 -0.490457 7.381902 6.489552 9 7 0 3.766077 4.254071 11.994150 10 6 0 3.058528 11.785163 5.602041 11 6 0 1.495740 12.200540 4.282626 12 6 0 -0.102960 10.428065 5.112326 13 6 0 -0.055654 9.191791 4.175535 14 6 0 -1.349497 8.336363 4.371279 15 6 0 -1.363094 7.113767 3.443009 16 6 0 -1.475565 7.878454 5.801317 17 6 0 -2.192606 7.231355 8.033126 18 6 0 -0.873181 7.015064 7.765384 19 6 0 2.984056 4.723195 11.281738 20 6 0 0.122071 6.432889 8.683123 21 6 0 -0.113869 6.374587 10.060779 22 6 0 0.818119 5.812838 10.915243 23 6 0 2.013749 5.303859 10.399475 24 6 0 2.264673 5.364440 9.026295 25 6 0 1.323611 5.925361 8.179717 26 6 0 0.065237 9.651202 2.725927 27 6 0 1.174668 9.301027 1.960735 28 6 0 1.276532 9.742074 0.653120 29 6 0 0.310433 10.530593 0.055078 30 6 0 -0.801601 10.887428 0.807122 31 6 0 -0.900607 10.445463 2.112899 32 1 0 4.012044 11.835208 6.108746 33 1 0 0.851557 12.602731 3.514170 34 1 0 0.925524 7.985766 5.320440 35 1 0 -2.207913 8.969252 4.137320 36 1 0 -2.742734 7.006262 8.933933 37 1 0 -1.026867 6.786350 10.475318 38 1 0 0.628869 5.773609 11.981537 39 1 0 3.192380 4.970269 8.628125 40 1 0 1.513014 5.967447 7.114417 41 1 0 1.952430 8.686648 2.392931 42 1 0 0.429437 10.854587 -0.971563 43 1 0 -1.592516 11.502617 0.395234 44 1 0 -0.928667 11.082811 4.834472 45 1 0 -0.245460 10.104534 6.142719 46 1 0 -0.477943 6.499633 3.616345 47 1 0 -2.251367 6.506025 3.627239 48 1 0 -1.372496 7.422546 2.396413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910728 0.000000 3 F 8.714412 5.416625 0.000000 4 O 4.650569 4.233882 4.797540 0.000000 5 N 5.476750 3.880936 5.598457 2.842811 0.000000 6 N 5.962781 5.183833 6.207990 3.087794 1.352333 7 N 7.660807 5.338837 5.655466 4.492395 2.188489 8 N 2.551574 5.245254 7.420922 2.771043 4.369437 9 N 9.342932 12.665128 13.178922 9.016477 10.136639 10 C 7.242194 5.851460 6.189808 4.063113 2.083899 11 C 6.630818 4.032348 5.246972 3.805526 1.344186 12 C 4.116018 2.998005 5.823989 2.421431 1.448278 13 C 4.044478 2.870610 4.881448 1.406257 2.498601 14 C 2.846560 2.994285 5.875194 2.438234 3.848570 15 C 3.699143 3.806371 5.596150 2.956804 5.055581 16 C 1.735324 4.216049 7.167015 2.941126 4.273240 17 C 1.718776 6.327774 9.534414 4.992135 5.946512 18 C 2.540401 6.336073 8.794859 4.090497 5.347915 19 C 8.188589 11.554413 12.281243 7.987524 9.144291 20 C 3.985326 7.619383 9.498203 4.765200 6.046673 21 C 4.700664 8.699021 10.847515 6.081396 7.031528 22 C 6.073194 9.922656 11.647171 6.966400 7.934020 23 C 6.759156 10.192678 11.235698 6.770788 7.977190 24 C 6.291653 9.293913 9.939518 5.619187 7.123471 25 C 4.977384 7.978146 8.999351 4.484884 6.108946 26 C 5.271402 2.370693 3.620219 2.358970 3.017141 27 C 6.426948 3.619182 2.345855 2.652175 3.658972 28 C 7.589218 4.071292 1.345334 4.035115 4.672612 29 C 7.832713 3.614264 2.349197 4.946062 5.145670 30 C 6.919383 2.344027 3.605189 4.795324 4.708903 31 C 5.605988 1.357527 4.059277 3.681898 3.680364 32 H 8.026821 6.925724 6.840647 4.788800 3.125877 33 H 6.817710 3.434384 5.039476 4.293623 2.133858 34 H 4.129534 4.774453 5.743958 0.976566 3.221614 35 H 2.845330 2.276429 6.218730 3.354435 4.120233 36 H 2.454359 7.240317 10.612899 6.055080 6.874565 37 H 4.424482 8.703604 11.369747 6.580686 7.282432 38 H 6.770458 10.780560 12.692700 7.985911 8.779521 39 H 7.115371 9.737355 9.784011 5.806208 7.449287 40 H 4.918593 7.365727 7.994831 3.639243 5.616470 41 H 6.570568 4.507647 2.585361 2.258212 3.774893 42 H 8.864425 4.503504 2.589258 5.988817 6.113121 43 H 7.354183 2.554274 4.505625 5.761797 5.436142 44 H 4.186293 2.294924 6.136773 3.358526 2.074370 45 H 3.532585 3.821749 6.767380 2.726195 2.042304 46 H 4.196486 4.643763 5.470425 2.617559 5.174997 47 H 3.436397 4.390991 6.571073 3.936936 5.960283 48 H 4.593303 3.475748 4.882290 3.362034 5.265880 6 7 8 9 10 6 N 0.000000 7 N 2.256802 0.000000 8 N 4.433357 6.421541 0.000000 9 N 9.140345 11.220360 7.629024 0.000000 10 C 1.317435 1.358424 5.724655 9.903384 0.000000 11 C 2.200988 1.318670 5.659928 11.303468 2.087031 12 C 2.437567 3.602474 3.365415 10.022332 3.475131 13 C 3.303527 4.415662 2.969752 10.005870 4.296350 14 C 4.612409 5.899054 2.477100 10.047007 5.730592 15 C 5.741374 6.934316 3.180380 10.373440 6.784843 16 C 4.718630 6.435928 1.300257 8.886064 5.988329 17 C 6.051034 8.058340 2.302736 7.749828 7.363541 18 C 5.247600 7.369982 1.381591 6.857715 6.549215 19 C 8.214140 10.353090 6.488915 1.157222 9.062886 20 C 5.620922 7.855528 2.467300 5.384136 6.838324 21 C 6.523083 8.770889 3.729634 4.825815 7.695374 22 C 7.238767 9.483846 4.874533 3.504889 8.301699 23 C 7.161157 9.366696 5.086926 2.591465 8.131066 24 C 6.346508 8.512038 4.253934 3.506465 7.319931 25 C 5.524034 7.717575 2.875589 4.827913 6.632618 26 C 4.034382 4.379147 4.429830 11.345713 4.667506 27 C 4.409896 4.487090 5.192867 11.526343 4.793638 28 C 5.493575 5.065285 6.538853 12.842700 5.642831 29 C 6.183485 5.525021 7.208199 13.923994 6.316230 30 C 5.922572 5.433733 6.683976 13.784581 6.220753 31 C 4.915090 4.879597 5.358053 12.559872 5.444599 32 H 2.098006 2.150691 6.344247 9.600631 1.080948 33 H 3.229855 2.145198 6.157188 12.251719 3.146163 34 H 3.230369 5.010694 1.932997 8.156757 4.366282 35 H 5.091336 6.136917 3.316976 10.938522 6.148997 36 H 6.924475 8.952739 3.344974 7.700915 8.221558 37 H 6.891824 9.093232 4.065557 5.629528 8.088721 38 H 8.065874 10.290262 5.831072 3.485861 9.096152 39 H 6.604774 8.657734 4.894155 3.488867 7.457739 40 H 5.119843 7.208614 2.530817 5.641254 6.206585 41 H 4.202200 4.550455 4.944934 10.729420 4.595936 42 H 7.129683 6.250032 8.280941 14.926811 7.140754 43 H 6.715447 6.103517 7.438786 14.689818 6.987336 44 H 3.263666 3.958572 4.077750 10.951406 4.120702 45 H 2.520275 4.181370 2.755548 9.195628 3.746089 46 H 5.635892 6.957563 3.005641 9.656183 6.662314 47 H 6.638002 7.923517 3.472866 10.549224 7.743651 48 H 6.092855 6.952018 4.187294 11.338462 6.995887 11 12 13 14 15 11 C 0.000000 12 C 2.527036 0.000000 13 C 3.386866 1.551833 0.000000 14 C 4.799490 2.545235 1.563363 0.000000 15 C 5.895180 3.919072 2.562065 1.535125 0.000000 16 C 5.460358 2.976453 2.526691 1.506845 2.481736 17 C 7.236224 4.807977 4.826062 3.916758 4.665950 18 C 6.680610 4.390960 4.277091 3.673235 4.351171 19 C 10.349558 8.951919 8.927839 8.921273 9.276757 20 C 7.383572 5.363083 5.287861 4.937684 5.488908 21 C 8.361796 6.396717 6.525038 6.143757 6.775089 22 C 9.233283 7.471449 7.589760 7.340995 7.892046 23 C 9.233005 7.661063 7.624688 7.539672 7.941742 24 C 8.356190 6.823864 6.600181 6.600282 6.884324 25 C 7.388831 5.631903 5.348402 5.240480 5.573786 26 C 3.311914 2.515294 1.525463 2.537215 2.998818 27 C 3.728464 3.582607 2.535935 3.621148 3.663534 28 C 4.389239 4.717849 3.805908 4.764112 4.653934 29 C 4.697429 5.075151 4.347939 5.118555 5.094454 30 C 4.368199 4.385646 3.844194 4.417164 4.637207 31 C 3.678382 3.103725 2.557364 3.122513 3.617082 32 H 3.130490 4.461632 5.222176 6.633765 7.634806 33 H 1.080395 2.862583 3.590954 4.876595 5.919330 34 H 4.377959 2.658179 1.930806 2.489889 3.085920 35 H 4.917254 2.740365 2.164071 1.091862 2.153744 36 H 8.159647 5.769039 5.885514 4.952584 5.662615 37 H 8.603862 6.548082 6.812978 6.306023 7.047952 38 H 10.066287 8.329801 8.549047 8.270288 8.869634 39 H 8.604578 7.280634 6.942371 7.076720 7.227195 40 H 6.846224 5.149451 4.636177 4.618499 4.802633 41 H 4.015837 3.827828 2.732261 3.865137 3.816978 42 H 5.527667 6.122016 5.430730 6.168632 6.057668 43 H 5.013605 5.062054 4.689620 5.088532 5.348230 44 H 2.726097 1.089811 2.184561 2.816846 4.228263 45 H 3.299237 1.089352 2.176910 2.735567 4.181175 46 H 6.069571 4.220325 2.781858 2.168665 1.091191 47 H 6.848201 4.712063 3.512140 2.171889 1.091935 48 H 5.883349 4.245120 2.833651 2.176163 1.091236 16 17 18 19 20 16 C 0.000000 17 C 2.431842 0.000000 18 C 2.228423 1.363580 0.000000 19 C 7.738145 6.606223 5.700499 0.000000 20 C 3.598181 2.533333 1.473669 4.226915 0.000000 21 C 4.717929 3.027635 2.501121 3.716851 1.398930 22 C 5.973274 4.402642 3.771930 2.452126 2.418947 23 C 6.320357 5.196949 4.266266 1.434243 2.792673 24 C 5.541672 4.933466 3.763054 2.452699 2.418696 25 C 4.160137 3.753784 2.486970 3.718174 1.398106 26 C 3.869720 6.254588 5.764198 10.295954 6.771186 27 C 4.878270 7.245413 6.566069 10.540946 7.384083 28 C 6.127891 8.532474 7.914679 11.877386 8.761531 29 C 6.575932 8.988849 8.556208 12.919443 9.553523 30 C 5.869424 8.216866 7.963525 12.729750 9.095465 31 C 4.530402 6.859216 6.612033 11.484885 7.766239 32 H 6.772317 7.962184 7.060004 8.854227 7.137531 33 H 5.741545 7.651116 7.229769 11.268086 8.081904 34 H 2.451120 4.201254 3.186746 7.100634 3.790066 35 H 2.120156 4.265891 4.331652 9.799401 5.703183 36 H 3.489945 1.079241 2.204725 6.597023 2.932366 37 H 4.820821 2.742496 2.723908 4.581967 2.157998 38 H 6.859602 5.067119 4.644708 2.672077 3.401622 39 H 6.183695 5.870656 4.631877 2.673220 3.401334 40 H 3.782563 4.021581 2.686110 4.591154 2.147603 41 H 4.901166 7.149196 6.296152 9.786935 6.927926 42 H 7.639261 10.054220 9.631874 13.937842 10.623505 43 H 6.509529 8.771612 8.658792 13.616958 9.865650 44 H 3.391429 5.163587 5.013969 9.865159 6.126821 45 H 2.566154 3.952236 3.545687 8.111603 4.479922 46 H 2.769567 4.794105 4.199573 8.596477 5.102619 47 H 2.685525 4.465579 4.391215 9.443490 5.585743 48 H 3.436837 5.699269 5.407514 10.257439 6.537268 21 22 23 24 25 21 C 0.000000 22 C 1.383572 0.000000 23 C 2.405813 1.398073 0.000000 24 C 2.783526 2.421095 1.397232 0.000000 25 C 2.409679 2.784113 2.406218 1.384530 0.000000 26 C 8.035443 9.075504 9.032134 7.931487 6.723781 27 C 8.708335 9.616538 9.375167 8.161309 7.077644 28 C 10.088470 10.998191 10.734648 9.500008 8.439145 29 C 10.842807 11.851503 11.714375 10.535222 9.393851 30 C 10.318376 11.425807 11.450575 10.366302 9.137493 31 C 8.964363 10.094380 10.178257 9.144990 7.885731 32 H 7.903171 8.341014 8.066106 7.310009 6.814902 33 H 9.087350 10.043886 10.101072 9.207240 8.159500 34 H 5.113419 6.002914 5.845807 4.732655 3.546718 35 H 6.797402 8.065982 8.394768 7.543260 6.170730 36 H 2.929117 4.246119 5.260240 5.270506 4.274617 37 H 1.083954 2.131955 3.383619 3.867264 3.396445 38 H 2.145261 1.083668 2.154409 3.402459 3.867756 39 H 3.867285 3.402638 2.153633 1.083767 2.146058 40 H 3.390216 3.866919 3.388613 2.141001 1.082825 41 H 8.271102 9.065057 8.692052 7.425367 6.442594 42 H 11.919655 12.917681 12.752300 11.552791 10.432773 43 H 11.041098 12.200628 12.309126 11.271660 10.010382 44 H 7.081353 8.234054 8.545371 7.776153 6.546962 45 H 5.411193 6.505908 6.802241 6.089685 4.906815 46 H 6.455922 7.444823 7.324566 6.170751 4.939610 47 H 6.780606 7.938341 8.093183 7.130753 5.817447 48 H 7.837402 8.942059 8.944524 7.837100 6.554171 26 27 28 29 30 26 C 0.000000 27 C 1.392473 0.000000 28 C 2.402503 1.383746 0.000000 29 C 2.822566 2.426986 1.383027 0.000000 30 C 2.441612 2.784444 2.377854 1.389071 0.000000 31 C 1.392662 2.374796 2.713972 2.389244 1.382095 32 H 5.638319 5.628390 6.451983 7.214627 7.223342 33 H 3.154544 3.663170 4.068116 4.068401 3.606009 34 H 3.200824 3.616574 4.999170 5.880350 5.636723 35 H 2.761213 4.036020 4.987811 5.044259 4.092350 36 H 7.308881 8.320906 9.602657 10.028798 9.212844 37 H 8.333855 9.147048 10.512732 11.152987 10.504456 38 H 10.050857 10.637530 12.020865 12.844092 12.371941 39 H 8.156354 8.202482 9.489009 10.616965 10.589274 40 H 5.909734 6.147167 7.486794 8.491334 8.327401 41 H 2.145402 1.081281 2.144225 3.400271 3.865606 42 H 3.905408 3.401072 2.143561 1.083110 2.163389 43 H 3.407052 3.867182 3.376012 2.163735 1.083354 44 H 2.735564 3.982103 4.913673 4.968191 4.034088 45 H 3.460710 4.489029 5.708199 6.127798 5.421329 46 H 3.319680 3.649654 4.729937 5.436247 5.220079 47 H 4.008885 4.725145 5.635909 5.959891 5.408473 48 H 2.672557 3.194769 3.928947 4.239581 3.854500 31 32 33 34 35 31 C 0.000000 32 H 6.483234 0.000000 33 H 3.112466 4.160480 0.000000 34 H 4.435447 4.996623 4.958271 0.000000 35 H 2.826045 7.126576 4.790704 3.490766 0.000000 36 H 7.857992 8.770828 8.579815 5.241457 5.210265 37 H 9.128807 8.363524 9.263712 5.641205 6.806626 38 H 11.025223 9.092773 10.880386 7.025088 8.932593 39 H 9.443435 7.358431 9.480847 5.017234 8.082225 40 H 7.133959 6.456558 7.578014 2.763532 5.631983 41 H 3.363283 5.287979 4.219574 3.180579 4.520090 42 H 3.383830 7.995466 4.832804 6.932932 6.050685 43 H 2.132295 8.010363 4.112359 6.554877 4.560686 44 H 2.795346 5.157568 2.687481 3.642235 2.567026 45 H 4.096938 4.595947 3.788629 2.556663 3.026832 46 H 4.243650 7.405431 6.247064 2.661250 3.059940 47 H 4.431360 8.590017 6.841839 3.892198 2.515862 48 H 3.072635 7.889630 5.747182 3.761389 2.474061 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.709037 2.456786 0.000000 39 H 6.282066 4.950991 4.296780 0.000000 40 H 4.743539 4.291533 4.950570 2.471021 0.000000 41 H 8.225142 8.821130 10.108362 7.363871 5.466221 42 H 11.090136 12.235296 13.915420 11.593665 9.510065 43 H 9.718517 11.143214 13.114819 11.547609 9.242826 44 H 6.059263 7.091429 9.038478 8.290838 6.109575 45 H 4.860714 5.512926 7.322100 6.660079 4.599121 46 H 5.801956 6.886875 8.469273 6.397512 4.060005 47 H 5.352820 6.962340 8.867158 7.549953 5.159558 48 H 6.692534 8.111284 9.929706 8.104689 5.718657 41 42 43 44 45 41 H 0.000000 42 H 4.282440 0.000000 43 H 4.948446 2.525147 0.000000 44 H 4.472521 5.967125 4.508188 0.000000 45 H 4.571874 7.185477 6.066529 1.770680 0.000000 46 H 3.490915 6.390450 6.053732 4.763665 4.408165 47 H 4.893930 6.873550 5.987143 4.914664 4.827066 48 H 3.557119 5.135088 4.549736 4.420255 4.743214 46 47 48 46 H 0.000000 47 H 1.773470 0.000000 48 H 1.772069 1.768435 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302344 0.0724397 0.0654556 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4740765600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000066 -0.000051 0.000057 Rot= 1.000000 0.000002 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001662 0.000001780 2 9 0.000002300 -0.000001484 0.000002082 3 9 0.000001655 0.000000291 -0.000001693 4 8 0.000002319 -0.000005558 0.000005200 5 7 0.000000204 0.000002233 -0.000001865 6 7 0.000002362 -0.000002277 0.000006213 7 7 -0.000000753 0.000001333 0.000000156 8 7 -0.000004338 0.000004699 -0.000004494 9 7 -0.000004292 0.000000688 -0.000005188 10 6 -0.000004633 -0.000002768 -0.000004725 11 6 -0.000000704 -0.000002768 0.000003612 12 6 0.000002597 -0.000004217 -0.000001185 13 6 -0.000002374 0.000003956 -0.000001486 14 6 0.000006306 0.000003921 0.000002331 15 6 -0.000003408 0.000001620 0.000000896 16 6 0.000003932 -0.000007881 0.000002333 17 6 -0.000002037 0.000000362 -0.000001267 18 6 0.000001078 -0.000001055 0.000001055 19 6 0.000004391 -0.000004170 0.000005873 20 6 0.000000040 0.000000134 -0.000001396 21 6 0.000000702 -0.000002315 -0.000000236 22 6 -0.000002439 0.000000806 -0.000003875 23 6 -0.000000123 -0.000000963 -0.000001749 24 6 -0.000004456 0.000001423 -0.000002099 25 6 0.000002264 -0.000000888 0.000000262 26 6 -0.000001134 0.000003800 -0.000000095 27 6 0.000004568 -0.000001765 -0.000001732 28 6 -0.000005372 0.000001426 0.000003858 29 6 0.000002943 0.000001794 -0.000003125 30 6 0.000002000 -0.000000305 0.000001154 31 6 -0.000001315 0.000002971 0.000000788 32 1 0.000000195 -0.000000092 0.000000229 33 1 0.000001177 0.000001281 -0.000000924 34 1 0.000003762 -0.000002232 0.000001627 35 1 -0.000002317 0.000003511 -0.000000642 36 1 -0.000000505 -0.000000009 -0.000000056 37 1 -0.000000585 -0.000000700 0.000001224 38 1 -0.000000788 -0.000001071 0.000000691 39 1 0.000000648 -0.000001322 -0.000001184 40 1 0.000000715 -0.000000654 -0.000000687 41 1 -0.000001515 0.000002013 -0.000000756 42 1 -0.000000306 0.000000828 0.000001135 43 1 -0.000000693 0.000001172 0.000000678 44 1 -0.000000673 0.000001529 -0.000002188 45 1 -0.000000984 0.000000656 0.000001530 46 1 0.000000306 0.000001097 -0.000000010 47 1 0.000000135 -0.000000057 -0.000000381 48 1 0.000000296 -0.000000655 -0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007881 RMS 0.000002486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010689 RMS 0.000002016 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -6.80D-09 DEPred=-9.92D-09 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.20D-03 DXMaxT set to 1.78D-01 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00297 0.00345 0.00764 0.00833 Eigenvalues --- 0.00971 0.01117 0.01269 0.01539 0.01641 Eigenvalues --- 0.01811 0.01884 0.02032 0.02112 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02219 Eigenvalues --- 0.02227 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02264 0.02276 0.02293 0.02301 0.02310 Eigenvalues --- 0.02393 0.02476 0.02530 0.02582 0.03160 Eigenvalues --- 0.04342 0.04600 0.04764 0.05113 0.05401 Eigenvalues --- 0.05550 0.05610 0.05945 0.06529 0.06638 Eigenvalues --- 0.06966 0.08303 0.08463 0.09554 0.12663 Eigenvalues --- 0.15580 0.15738 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16004 Eigenvalues --- 0.16015 0.16031 0.16218 0.16873 0.17254 Eigenvalues --- 0.18627 0.19363 0.20571 0.22009 0.22158 Eigenvalues --- 0.22277 0.22964 0.23349 0.23409 0.23670 Eigenvalues --- 0.23901 0.24377 0.24774 0.24924 0.24982 Eigenvalues --- 0.25004 0.25124 0.25218 0.25722 0.25889 Eigenvalues --- 0.27281 0.28744 0.29617 0.29862 0.30264 Eigenvalues --- 0.30992 0.32559 0.33442 0.34560 0.34694 Eigenvalues --- 0.34708 0.34768 0.34965 0.35074 0.35441 Eigenvalues --- 0.35495 0.35533 0.35570 0.35596 0.35630 Eigenvalues --- 0.35670 0.35910 0.35931 0.36104 0.36314 Eigenvalues --- 0.38387 0.39897 0.40372 0.42192 0.42786 Eigenvalues --- 0.43270 0.43586 0.46053 0.46082 0.46889 Eigenvalues --- 0.47030 0.47110 0.47185 0.47328 0.47859 Eigenvalues --- 0.48236 0.48567 0.49583 0.51030 0.52490 Eigenvalues --- 0.52532 0.53208 0.53994 0.55913 0.60195 Eigenvalues --- 0.65270 0.65592 1.30196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.02711598D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85946 0.25975 -0.11921 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27929 0.00000 0.00000 0.00000 0.00001 3.27929 R2 3.24802 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54231 0.00000 -0.00000 0.00001 0.00001 2.54232 R5 2.65744 0.00001 0.00000 0.00001 0.00001 2.65745 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55554 0.00000 -0.00000 0.00000 0.00000 2.55554 R8 2.54014 -0.00000 0.00000 -0.00001 -0.00000 2.54014 R9 2.73685 -0.00001 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45713 -0.00001 0.00000 -0.00001 -0.00001 2.45712 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00001 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93254 -0.00001 0.00000 -0.00002 -0.00002 2.93252 R19 2.05944 0.00000 -0.00000 0.00001 0.00001 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95433 -0.00000 0.00000 -0.00001 -0.00001 2.95432 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00001 -0.00000 2.90096 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06332 0.00000 -0.00000 0.00001 0.00001 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00001 -0.00001 2.78482 R32 2.71033 0.00000 -0.00000 0.00001 0.00001 2.71033 R33 2.64359 -0.00000 0.00000 -0.00000 -0.00000 2.64359 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R37 2.64197 0.00000 -0.00000 -0.00000 -0.00000 2.64197 R38 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64039 0.00000 -0.00000 -0.00000 -0.00000 2.64039 R40 2.61638 -0.00000 0.00000 -0.00001 -0.00000 2.61638 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63139 0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00001 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86512 0.00001 0.00001 0.00001 0.00002 1.86514 A3 1.90971 0.00000 0.00000 0.00001 0.00001 1.90972 A4 2.11124 0.00000 -0.00000 0.00001 0.00000 2.11124 A5 2.26186 -0.00001 0.00000 -0.00001 -0.00001 2.26185 A6 1.79097 -0.00001 -0.00000 -0.00001 -0.00001 1.79095 A7 1.78784 -0.00000 -0.00000 -0.00001 -0.00001 1.78783 A8 1.96093 0.00000 -0.00000 0.00000 0.00000 1.96093 A9 2.00699 0.00000 0.00000 0.00001 0.00001 2.00700 A10 2.12445 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15173 -0.00000 0.00000 -0.00001 -0.00001 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14567 0.00000 -0.00000 0.00001 0.00001 2.14568 A14 2.20822 -0.00000 0.00000 -0.00001 -0.00001 2.20821 A15 1.96763 -0.00000 -0.00000 0.00000 -0.00000 1.96763 A16 1.89909 -0.00000 -0.00000 -0.00002 -0.00002 1.89907 A17 1.85568 0.00000 0.00000 0.00001 0.00001 1.85569 A18 1.92603 -0.00000 -0.00000 -0.00002 -0.00002 1.92601 A19 1.91599 0.00000 0.00000 0.00002 0.00002 1.91601 A20 1.89703 -0.00000 -0.00000 0.00001 0.00001 1.89704 A21 1.91616 0.00000 0.00000 0.00002 0.00002 1.91618 A22 1.92458 0.00000 0.00001 -0.00000 0.00000 1.92458 A23 1.86891 0.00000 -0.00000 0.00002 0.00002 1.86893 A24 1.91250 -0.00000 0.00000 -0.00002 -0.00002 1.91248 A25 1.91362 -0.00000 -0.00001 -0.00001 -0.00002 1.91360 A26 1.92768 0.00000 -0.00000 -0.00000 -0.00001 1.92767 A27 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 A28 1.93301 0.00000 -0.00000 0.00001 0.00001 1.93302 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90827 -0.00000 0.00000 -0.00001 -0.00001 1.90826 A31 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90191 A32 1.88991 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92303 -0.00000 0.00000 -0.00001 -0.00001 1.92302 A34 1.92671 0.00000 -0.00000 0.00001 0.00000 1.92671 A35 1.93336 0.00000 -0.00000 0.00001 0.00001 1.93337 A36 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89504 -0.00000 0.00000 -0.00001 -0.00000 1.89504 A38 1.88841 -0.00000 -0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 0.00000 1.98314 A40 2.14053 0.00000 -0.00000 0.00000 -0.00000 2.14053 A41 2.15915 -0.00000 0.00000 -0.00000 0.00000 2.15915 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A43 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A44 2.24469 0.00000 -0.00000 0.00000 0.00000 2.24470 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08621 -0.00000 0.00000 -0.00001 -0.00001 2.08620 A47 2.20666 0.00000 0.00000 0.00001 0.00001 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A50 2.07648 0.00000 -0.00000 0.00000 0.00000 2.07648 A51 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A52 2.09768 0.00000 -0.00000 0.00001 0.00001 2.09769 A53 2.07764 -0.00000 0.00000 -0.00001 -0.00001 2.07764 A54 2.08984 0.00000 -0.00000 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0.00003 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D118 -3.14103 0.00000 -0.00000 0.00002 0.00001 -3.14102 D119 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D120 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D121 3.13839 0.00000 0.00001 -0.00001 -0.00000 3.13839 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00001 -0.00001 -0.00001 -0.00378 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000789 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-2.453189D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976517 7.927044 6.670885 2 9 0 -1.997813 10.815034 2.821717 3 9 0 2.359778 9.388156 -0.061891 4 8 0 1.085637 8.421309 4.461246 5 7 0 1.126698 11.193003 5.092154 6 7 0 2.133493 10.914727 5.951070 7 7 0 2.715829 12.606054 4.575026 8 7 0 -0.490464 7.381893 6.489585 9 7 0 3.766025 4.254026 11.994177 10 6 0 3.058576 11.785255 5.601734 11 6 0 1.495623 12.200573 4.282509 12 6 0 -0.102889 10.428013 5.112355 13 6 0 -0.055590 9.191744 4.175571 14 6 0 -1.349464 8.336365 4.371307 15 6 0 -1.363112 7.113783 3.443023 16 6 0 -1.475558 7.878437 5.801335 17 6 0 -2.192638 7.231343 8.033132 18 6 0 -0.873208 7.015051 7.765409 19 6 0 2.984007 4.723168 11.281777 20 6 0 0.122035 6.432872 8.683151 21 6 0 -0.113974 6.374440 10.060788 22 6 0 0.818010 5.812690 10.915253 23 6 0 2.013704 5.303839 10.399510 24 6 0 2.264694 5.364552 9.026347 25 6 0 1.323638 5.925472 8.179766 26 6 0 0.065298 9.651179 2.725970 27 6 0 1.174705 9.300998 1.960741 28 6 0 1.276539 9.742079 0.653137 29 6 0 0.310449 10.530640 0.055137 30 6 0 -0.801560 10.887473 0.807218 31 6 0 -0.900544 10.445474 2.112986 32 1 0 4.012148 11.835350 6.108328 33 1 0 0.851341 12.602736 3.514120 34 1 0 0.925576 7.985684 5.320487 35 1 0 -2.207855 8.969296 4.137352 36 1 0 -2.742780 7.006254 8.933933 37 1 0 -1.027024 6.786098 10.475319 38 1 0 0.628703 5.773358 11.981534 39 1 0 3.192450 4.970479 8.628193 40 1 0 1.513099 5.967659 7.114479 41 1 0 1.952466 8.686595 2.392898 42 1 0 0.429431 10.854658 -0.971499 43 1 0 -1.592477 11.502685 0.395367 44 1 0 -0.928642 11.082719 4.834528 45 1 0 -0.245313 10.104500 6.142766 46 1 0 -0.477983 6.499617 3.616355 47 1 0 -2.251406 6.506068 3.627250 48 1 0 -1.372500 7.422565 2.396427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910645 0.000000 3 F 8.714423 5.416620 0.000000 4 O 4.650581 4.233868 4.797603 0.000000 5 N 5.476792 3.880762 5.598405 2.842889 0.000000 6 N 5.962935 5.183675 6.207844 3.087833 1.352335 7 N 7.660846 5.338565 5.655320 4.492500 2.188487 8 N 2.551572 5.245170 7.420971 2.771036 4.369506 9 N 9.342932 12.665017 13.178983 9.016417 10.136733 10 C 7.242321 5.851230 6.189592 4.063167 2.083887 11 C 6.630794 4.032087 5.246929 3.805637 1.344183 12 C 4.116017 2.997924 5.823990 2.421445 1.448275 13 C 4.044487 2.870579 4.881462 1.406265 2.498592 14 C 2.846560 2.994225 5.875200 2.438242 3.848555 15 C 3.699130 3.806327 5.596169 2.956819 5.055573 16 C 1.735327 4.215978 7.167040 2.941134 4.273291 17 C 1.718775 6.327689 9.534450 4.992142 5.946603 18 C 2.540399 6.335984 8.794910 4.090492 5.348008 19 C 8.188590 11.554306 12.281310 7.987472 9.144386 20 C 3.985322 7.619285 9.498260 4.765175 6.046771 21 C 4.700658 8.698958 10.847607 6.081416 7.031724 22 C 6.073187 9.922582 11.647262 6.966400 7.934200 23 C 6.759154 10.192570 11.235761 6.770739 7.977283 24 C 6.291650 9.293770 9.939543 5.619083 7.123465 25 C 4.977384 7.978003 8.999371 4.484778 6.108929 26 C 5.271398 2.370686 3.620220 2.358995 3.017054 27 C 6.426963 3.619179 2.345855 2.652227 3.658925 28 C 7.589211 4.071285 1.345337 4.035167 4.672527 29 C 7.832686 3.614266 2.349194 4.946108 5.145535 30 C 6.919333 2.344030 3.605185 4.795351 4.708737 31 C 5.605943 1.357525 4.059274 3.681913 3.680211 32 H 8.027002 6.925495 6.840372 4.788843 3.125866 33 H 6.817606 3.434091 5.039520 4.293748 2.133861 34 H 4.129569 4.774440 5.744028 0.976567 3.221720 35 H 2.845333 2.276348 6.218710 3.354443 4.120166 36 H 2.454358 7.240232 10.612935 6.055087 6.874662 37 H 4.424478 8.703585 11.369870 6.580755 7.282705 38 H 6.770449 10.780507 12.692812 7.985936 8.779755 39 H 7.115370 9.737187 9.784006 5.806060 7.449208 40 H 4.918599 7.365552 7.994808 3.639061 5.616344 41 H 6.570613 4.507643 2.585359 2.258280 3.774912 42 H 8.864391 4.503506 2.589257 5.988865 6.112982 43 H 7.354108 2.554278 4.505623 5.761818 5.435957 44 H 4.186202 2.294818 6.136788 3.358535 2.074356 45 H 3.532662 3.821712 6.767379 2.726182 2.042311 46 H 4.196472 4.643722 5.470469 2.617566 5.175022 47 H 3.436375 4.390943 6.571089 3.936948 5.960276 48 H 4.593295 3.475735 4.882292 3.362054 5.265846 6 7 8 9 10 6 N 0.000000 7 N 2.256812 0.000000 8 N 4.433516 6.421659 0.000000 9 N 9.140527 11.220654 7.629009 0.000000 10 C 1.317433 1.358424 5.724819 9.903697 0.000000 11 C 2.200994 1.318668 5.659982 11.303634 2.087023 12 C 2.437569 3.602466 3.365386 10.022279 3.475120 13 C 3.303506 4.415636 2.969736 10.005818 4.296308 14 C 4.612439 5.899013 2.477095 10.046983 5.730585 15 C 5.741405 6.934280 3.180398 10.373451 6.784836 16 C 4.718763 6.435986 1.300251 8.886047 5.988441 17 C 6.051257 8.058478 2.302737 7.749835 7.363766 18 C 5.247814 7.370145 1.381591 6.857712 6.549447 19 C 8.214330 10.353372 6.488904 1.157220 9.063196 20 C 5.621143 7.855739 2.467292 5.384136 6.838596 21 C 6.523427 8.771225 3.729638 4.825820 7.695788 22 C 7.239088 9.484197 4.874530 3.504897 8.302117 23 C 7.161356 9.366959 5.086913 2.591466 8.131368 24 C 6.346573 8.512176 4.253907 3.506462 7.320085 25 C 5.524094 7.717676 2.875559 4.827910 6.632745 26 C 4.034260 4.378996 4.429822 11.345673 4.667334 27 C 4.409776 4.486975 5.192897 11.526348 4.793467 28 C 5.493412 5.065089 6.538876 12.842719 5.642591 29 C 6.183287 5.524726 7.208203 13.923992 6.315932 30 C 5.922373 5.433408 6.683948 13.784538 6.220454 31 C 4.914923 4.879334 5.358014 12.559810 5.444355 32 H 2.098003 2.150684 6.344458 9.601055 1.080947 33 H 3.229863 2.145192 6.157194 12.251845 3.146155 34 H 3.230479 5.010842 1.933008 8.156688 4.366409 35 H 5.091325 6.136794 3.316969 10.938497 6.148930 36 H 6.924714 8.952890 3.344976 7.700934 8.221807 37 H 6.892262 9.093641 4.065581 5.629532 8.089223 38 H 8.066261 10.290684 5.831075 3.485874 9.096649 39 H 6.604730 8.657790 4.894121 3.488859 7.457784 40 H 5.119755 7.208583 2.530774 5.641246 6.206554 41 H 4.202134 4.550447 4.944997 10.729455 4.595846 42 H 7.129474 6.249716 8.280946 14.926819 7.140434 43 H 6.715236 6.103154 7.438740 14.689758 6.987016 44 H 3.263672 3.958543 4.077662 10.951324 4.120687 45 H 2.520304 4.181381 2.755535 9.195536 3.746109 46 H 5.635947 6.957590 3.005664 9.656199 6.662353 47 H 6.638055 7.923481 3.472888 10.549248 7.743663 48 H 6.092838 6.951927 4.187312 11.338469 6.995819 11 12 13 14 15 11 C 0.000000 12 C 2.527025 0.000000 13 C 3.386849 1.551825 0.000000 14 C 4.799428 2.545209 1.563360 0.000000 15 C 5.895128 3.919050 2.562063 1.535123 0.000000 16 C 5.460367 2.976448 2.526696 1.506844 2.481728 17 C 7.236276 4.807982 4.826067 3.916757 4.665944 18 C 6.680688 4.390944 4.277082 3.673231 4.351181 19 C 10.349716 8.951868 8.927793 8.921254 9.276775 20 C 7.383682 5.363051 5.287835 4.937671 5.488920 21 C 8.362006 6.396762 6.525059 6.143760 6.775086 22 C 9.233499 7.471471 7.589763 7.340989 7.892044 23 C 9.233149 7.661013 7.624644 7.539652 7.941756 24 C 8.356234 6.823739 6.600087 6.600243 6.884351 25 C 7.388848 5.631772 5.348306 5.240443 5.573817 26 C 3.311805 2.515272 1.525463 2.537207 2.998817 27 C 3.728422 3.582608 2.535949 3.621156 3.663548 28 C 4.389139 4.717834 3.805914 4.764106 4.653941 29 C 4.697232 5.075120 4.347943 5.118542 5.094457 30 C 4.367944 4.385596 3.844187 4.417134 4.637192 31 C 3.678154 3.103671 2.557351 3.122480 3.617062 32 H 3.130479 4.461624 5.222135 6.633779 7.634819 33 H 1.080397 2.862575 3.590948 4.876498 5.919245 34 H 4.378087 2.658200 1.930829 2.489925 3.085964 35 H 4.917111 2.740323 2.164068 1.091866 2.153743 36 H 8.159702 5.769047 5.885521 4.952583 5.662608 37 H 8.604138 6.548202 6.813050 6.306050 7.047944 38 H 10.066560 8.329865 8.549075 8.270291 8.869625 39 H 8.604559 7.280457 6.942239 7.076670 7.227232 40 H 6.846136 5.149240 4.636021 4.618444 4.802684 41 H 4.015891 3.827854 2.732286 3.865165 3.817009 42 H 5.527464 6.121983 5.430733 6.168617 6.057669 43 H 5.013311 5.061993 4.689607 5.088490 5.348203 44 H 2.726056 1.089814 2.184543 2.816758 4.228180 45 H 3.299232 1.089353 2.176918 2.735602 4.181205 46 H 6.069578 4.220309 2.781850 2.168658 1.091191 47 H 6.848138 4.712040 3.512140 2.171891 1.091936 48 H 5.883264 4.245103 2.833656 2.176169 1.091237 16 17 18 19 20 16 C 0.000000 17 C 2.431842 0.000000 18 C 2.228419 1.363581 0.000000 19 C 7.738132 6.606231 5.700498 0.000000 20 C 3.598170 2.533336 1.473666 4.226917 0.000000 21 C 4.717930 3.027625 2.501117 3.716853 1.398928 22 C 5.973268 4.402635 3.771924 2.452130 2.418944 23 C 6.320342 5.196953 4.266262 1.434246 2.792672 24 C 5.541643 4.933476 3.763049 2.452702 2.418693 25 C 4.160109 3.753797 2.486967 3.718176 1.398106 26 C 3.869718 6.254587 5.764192 10.295921 6.771168 27 C 4.878292 7.245440 6.566100 10.540959 7.384108 28 C 6.127898 8.532486 7.914702 11.877411 8.761555 29 C 6.575925 8.988838 8.556208 12.919446 9.553524 30 C 5.869393 8.216826 7.963492 12.729712 9.095428 31 C 4.530369 6.859175 6.611992 11.484827 7.766190 32 H 6.772467 7.962482 7.060304 8.854648 7.137889 33 H 5.741499 7.651088 7.229782 11.268201 8.081954 34 H 2.451154 4.201277 3.186753 7.100573 3.790041 35 H 2.120158 4.265890 4.331646 9.799380 5.703168 36 H 3.489946 1.079241 2.204728 6.597041 2.932375 37 H 4.820842 2.742476 2.723911 4.581967 2.158002 38 H 6.859602 5.067106 4.644701 2.672081 3.401618 39 H 6.183660 5.870671 4.631873 2.673223 3.401332 40 H 3.782524 4.021605 2.686112 4.591155 2.147606 41 H 4.901215 7.149258 6.296218 9.786981 6.927988 42 H 7.639250 10.054205 9.631874 13.937855 10.623508 43 H 6.509480 8.771546 8.658737 13.616901 9.865593 44 H 3.391350 5.163512 5.013887 9.865076 6.126736 45 H 2.566210 3.952290 3.545690 8.111515 4.479883 46 H 2.769556 4.794099 4.199586 8.596502 5.102636 47 H 2.685514 4.465566 4.391225 9.443520 5.585760 48 H 3.436836 5.699267 5.407526 10.257454 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 2.405812 1.398072 0.000000 24 C 2.783523 2.421092 1.397232 0.000000 25 C 2.409678 2.784111 2.406217 1.384528 0.000000 26 C 8.035466 9.075513 9.032102 7.931410 6.723704 27 C 8.708398 9.616590 9.375181 8.161279 7.077614 28 C 10.088529 10.998244 10.734671 9.499992 8.439126 29 C 10.842840 11.851531 11.714374 10.535186 9.393813 30 C 10.318372 11.425795 11.450534 10.366226 9.137416 31 C 8.964350 10.094356 10.178199 9.144893 7.885634 32 H 7.903693 8.341551 8.066514 7.310244 6.815101 33 H 9.087484 10.044034 10.101167 9.207254 8.159483 34 H 5.113436 6.002906 5.845750 4.732544 3.546604 35 H 6.797405 8.065976 8.394746 7.543219 6.170690 36 H 2.929098 4.246110 5.260254 5.270533 4.274648 37 H 1.083955 2.131951 3.383617 3.867262 3.396447 38 H 2.145259 1.083670 2.154409 3.402458 3.867754 39 H 3.867283 3.402636 2.153633 1.083768 2.146056 40 H 3.390218 3.866917 3.388612 2.140998 1.082825 41 H 8.271201 9.065145 8.692101 7.425369 6.442597 42 H 11.919689 12.917713 12.752307 11.552765 10.432742 43 H 11.041071 12.200594 12.309066 11.271569 10.010290 44 H 7.081340 8.234028 8.545283 7.776000 6.546799 45 H 5.411238 6.505915 6.802159 6.089523 4.906654 46 H 6.455919 7.444823 7.324587 6.170791 4.939656 47 H 6.780587 7.938330 8.093209 7.130812 5.817511 48 H 7.837404 8.942060 8.944536 7.837120 6.554194 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402500 1.383745 0.000000 29 C 2.822570 2.426991 1.383027 0.000000 30 C 2.441613 2.784446 2.377849 1.389071 0.000000 31 C 1.392661 2.374797 2.713966 2.389246 1.382096 32 H 5.638136 5.628188 6.451702 7.214289 7.223020 33 H 3.154478 3.663199 4.068093 4.068256 3.605763 34 H 3.200854 3.616629 4.999225 5.880399 5.636752 35 H 2.761193 4.036009 4.987780 5.044217 4.092293 36 H 7.308880 8.320933 9.602668 10.028784 9.212800 37 H 8.333923 9.147151 10.512825 11.153055 10.504489 38 H 10.050890 10.637606 12.020941 12.844141 12.371951 39 H 8.156241 8.202414 9.488962 10.616902 10.589173 40 H 5.909607 6.147087 7.486731 8.491258 8.327290 41 H 2.145405 1.081279 2.144223 3.400272 3.865605 42 H 3.905410 3.401076 2.143564 1.083109 2.163388 43 H 3.407052 3.867185 3.376009 2.163736 1.083355 44 H 2.735551 3.982116 4.913672 4.968170 4.034042 45 H 3.460704 4.489031 5.708188 6.127780 5.421303 46 H 3.319681 3.649681 4.729965 5.436271 5.220079 47 H 4.008884 4.725159 5.635913 5.959888 5.408451 48 H 2.672561 3.194775 3.928946 4.239585 3.854496 31 32 33 34 35 31 C 0.000000 32 H 6.482982 0.000000 33 H 3.112243 4.160468 0.000000 34 H 4.435464 4.996754 4.958391 0.000000 35 H 2.825991 7.126532 4.790510 3.490801 0.000000 36 H 7.857950 8.771160 8.579783 5.241479 5.210265 37 H 9.128837 8.364138 9.263899 5.641272 6.806655 38 H 11.025222 9.093404 10.880582 7.025103 8.932597 39 H 9.443309 7.358538 9.480816 5.017081 8.082171 40 H 7.133823 6.456577 7.577912 2.763334 5.631928 41 H 3.363283 5.287851 4.219689 3.180653 4.520101 42 H 3.383830 7.995096 4.832656 6.932983 6.050638 43 H 2.132295 8.010020 4.112053 6.554898 4.560614 44 H 2.795293 5.157559 2.687428 3.642239 2.566905 45 H 4.096916 4.595976 3.788616 2.556659 3.026871 46 H 4.243638 7.405488 6.247048 2.661285 3.059936 47 H 4.431337 8.590059 6.841725 3.892240 2.515868 48 H 3.072631 7.889570 5.747076 3.761434 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.316929 0.000000 38 H 4.709014 2.456778 0.000000 39 H 6.282103 4.950991 4.296780 0.000000 40 H 4.743584 4.291540 4.950569 2.471016 0.000000 41 H 8.225205 8.821269 10.108474 7.363829 5.466167 42 H 11.090117 12.235362 13.915473 11.593615 9.510001 43 H 9.718446 11.143221 13.114805 11.547496 9.242704 44 H 6.059189 7.091485 9.038492 8.290643 6.109346 45 H 4.860769 5.513065 7.322152 6.659860 4.598880 46 H 5.801950 6.886865 8.469264 6.397567 4.060081 47 H 5.352805 6.962298 8.867129 7.550036 5.159666 48 H 6.692530 8.111285 9.929702 8.104715 5.718693 41 42 43 44 45 41 H 0.000000 42 H 4.282441 0.000000 43 H 4.948446 2.525148 0.000000 44 H 4.472555 5.967103 4.508126 0.000000 45 H 4.571892 7.185456 6.066496 1.770688 0.000000 46 H 3.490960 6.390475 6.053722 4.763598 4.408182 47 H 4.893962 6.873544 5.987106 4.914567 4.827106 48 H 3.557132 5.135089 4.549726 4.420189 4.743246 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772066 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302378 0.0724395 0.0654553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795675631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000077 -0.000022 0.000037 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1364 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002052 -0.000000597 -0.000000322 2 9 -0.000000213 0.000000546 0.000000218 3 9 0.000000440 0.000000417 -0.000000426 4 8 0.000001143 -0.000000976 -0.000000095 5 7 -0.000001935 -0.000000650 0.000000549 6 7 0.000002316 -0.000000588 -0.000000392 7 7 0.000000715 -0.000002061 0.000000977 8 7 -0.000002058 0.000000823 -0.000002162 9 7 -0.000000999 -0.000000762 -0.000001639 10 6 0.000001572 0.000001792 0.000001023 11 6 -0.000002143 -0.000000756 0.000001203 12 6 0.000001656 0.000001089 -0.000000320 13 6 -0.000002029 -0.000000394 0.000002538 14 6 0.000002462 0.000002821 0.000000237 15 6 -0.000003071 -0.000000204 -0.000000253 16 6 0.000001866 -0.000000379 0.000001434 17 6 0.000000294 0.000001731 -0.000000509 18 6 -0.000000016 -0.000001769 0.000000862 19 6 -0.000000498 -0.000002108 0.000000329 20 6 -0.000000455 0.000000124 -0.000001589 21 6 -0.000000103 -0.000001836 0.000000771 22 6 -0.000001910 0.000000147 -0.000001217 23 6 0.000001166 -0.000001402 -0.000000406 24 6 -0.000001906 -0.000000006 -0.000001303 25 6 0.000001897 -0.000000689 -0.000000591 26 6 0.000001161 0.000000486 -0.000000729 27 6 0.000000947 -0.000000461 0.000000277 28 6 -0.000001245 0.000001433 0.000000872 29 6 0.000000979 0.000000596 -0.000000890 30 6 0.000000499 0.000000654 0.000001366 31 6 0.000000147 0.000001896 -0.000000900 32 1 0.000000661 -0.000000590 0.000000627 33 1 0.000001036 0.000000706 0.000000316 34 1 0.000000158 0.000000338 -0.000000461 35 1 -0.000000408 0.000001300 0.000000407 36 1 -0.000000370 0.000000081 -0.000000407 37 1 0.000000056 -0.000000898 0.000000343 38 1 -0.000000496 -0.000001033 0.000000057 39 1 0.000000187 -0.000001043 -0.000000903 40 1 0.000000180 -0.000000863 0.000000084 41 1 -0.000000324 0.000000738 0.000000330 42 1 0.000000220 0.000000934 0.000000697 43 1 -0.000000122 0.000001128 0.000000812 44 1 0.000000315 -0.000000254 0.000000139 45 1 -0.000000886 -0.000000143 0.000000379 46 1 0.000000654 0.000000412 -0.000000108 47 1 0.000000496 0.000000512 -0.000000514 48 1 0.000000015 -0.000000239 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002849 RMS 0.000000611 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.72D-09 DEPred=-2.45D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.35D-04 DXMaxT set to 1.78D-01 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00298 0.00346 0.00634 0.00789 Eigenvalues --- 0.00968 0.01114 0.01303 0.01541 0.01643 Eigenvalues --- 0.01811 0.01883 0.02024 0.02114 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02230 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02274 0.02283 0.02295 0.02300 0.02316 Eigenvalues --- 0.02397 0.02482 0.02529 0.02614 0.03176 Eigenvalues --- 0.04383 0.04563 0.04977 0.05120 0.05451 Eigenvalues --- 0.05542 0.05614 0.05945 0.06621 0.06679 Eigenvalues --- 0.06963 0.08295 0.08470 0.09607 0.12746 Eigenvalues --- 0.15510 0.15696 0.15899 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16020 0.16030 0.16152 0.16911 0.17161 Eigenvalues --- 0.18824 0.19279 0.20660 0.22012 0.22066 Eigenvalues --- 0.22280 0.22973 0.23213 0.23365 0.23665 Eigenvalues --- 0.24050 0.24303 0.24743 0.24864 0.24990 Eigenvalues --- 0.25000 0.25109 0.25373 0.25800 0.25867 Eigenvalues --- 0.27324 0.28957 0.29520 0.30233 0.30488 Eigenvalues --- 0.30994 0.32863 0.33962 0.34572 0.34675 Eigenvalues --- 0.34706 0.34945 0.35010 0.35110 0.35445 Eigenvalues --- 0.35530 0.35546 0.35571 0.35588 0.35612 Eigenvalues --- 0.35718 0.35912 0.36014 0.36160 0.36291 Eigenvalues --- 0.38318 0.39980 0.40458 0.42223 0.42783 Eigenvalues --- 0.43271 0.43569 0.46065 0.46171 0.46947 Eigenvalues --- 0.47069 0.47092 0.47238 0.47336 0.48095 Eigenvalues --- 0.48399 0.48761 0.49667 0.50750 0.52454 Eigenvalues --- 0.52483 0.53172 0.53981 0.55868 0.60134 Eigenvalues --- 0.64590 0.66652 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.05592367D-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= 2.43737407D-03 Quartic linear search produced a step of 0.16133. Iteration 1 RMS(Cart)= 0.00009513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27929 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65745 0.00000 0.00000 0.00000 0.00001 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54013 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45712 -0.00000 -0.00000 -0.00000 -0.00001 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00001 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95432 -0.00000 -0.00000 -0.00000 -0.00000 2.95432 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78482 0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64359 0.00000 -0.00000 0.00000 0.00000 2.64359 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04838 -0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64039 0.00000 -0.00000 0.00000 0.00000 2.64039 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 0.00000 1.86515 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11124 0.00000 0.00000 0.00001 0.00001 2.11125 A5 2.26185 -0.00000 -0.00000 -0.00001 -0.00001 2.26184 A6 1.79095 0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 0.00000 0.00000 1.78783 A8 1.96093 0.00000 0.00000 0.00000 0.00000 1.96093 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 -0.00000 0.00000 0.00000 2.12445 A11 2.15172 0.00000 -0.00000 0.00000 -0.00000 2.15171 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00001 0.00001 2.14568 A14 2.20821 -0.00000 -0.00000 -0.00001 -0.00001 2.20820 A15 1.96763 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89907 -0.00000 -0.00000 -0.00001 -0.00001 1.89906 A17 1.85569 0.00000 0.00000 0.00001 0.00001 1.85571 A18 1.92601 -0.00000 -0.00000 -0.00001 -0.00001 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00001 1.91602 A20 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91618 0.00000 0.00000 0.00000 0.00001 1.91619 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86893 -0.00000 0.00000 -0.00001 -0.00001 1.86892 A24 1.91248 -0.00000 -0.00000 -0.00000 -0.00001 1.91248 A25 1.91360 0.00000 -0.00000 0.00000 -0.00000 1.91360 A26 1.92767 0.00000 -0.00000 0.00001 0.00000 1.92768 A27 1.94700 0.00000 0.00000 0.00001 0.00001 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90826 -0.00000 -0.00000 -0.00001 -0.00001 1.90825 A31 1.90191 0.00000 -0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92302 -0.00000 -0.00000 -0.00001 -0.00001 1.92301 A34 1.92671 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93337 0.00000 0.00000 0.00001 0.00001 1.93338 A36 1.89635 0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89504 -0.00000 -0.00000 -0.00000 -0.00001 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 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-3.14101 D119 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 -0.00000 0.00001 0.00001 3.13840 D122 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00001 -0.00001 3.14092 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000514 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-5.751662D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976530 7.927074 6.670908 2 9 0 -1.997782 10.815049 2.821721 3 9 0 2.359800 9.388106 -0.061867 4 8 0 1.085641 8.421282 4.461258 5 7 0 1.126710 11.193026 5.092113 6 7 0 2.133588 10.914743 5.950934 7 7 0 2.715771 12.606121 4.574889 8 7 0 -0.490477 7.381914 6.489610 9 7 0 3.766010 4.253972 11.994163 10 6 0 3.058616 11.785312 5.601556 11 6 0 1.495546 12.200626 4.282467 12 6 0 -0.102857 10.428008 5.112371 13 6 0 -0.055578 9.191739 4.175592 14 6 0 -1.349467 8.336389 4.371336 15 6 0 -1.363149 7.113793 3.443066 16 6 0 -1.475564 7.878468 5.801364 17 6 0 -2.192652 7.231363 8.033152 18 6 0 -0.873222 7.015059 7.765430 19 6 0 2.983988 4.723122 11.281775 20 6 0 0.122021 6.432865 8.683164 21 6 0 -0.114050 6.374288 10.060786 22 6 0 0.817932 5.812529 10.915244 23 6 0 2.013688 5.303808 10.399514 24 6 0 2.264737 5.364663 9.026369 25 6 0 1.323685 5.925593 8.179792 26 6 0 0.065319 9.651171 2.725990 27 6 0 1.174725 9.300974 1.960766 28 6 0 1.276565 9.742048 0.653161 29 6 0 0.310488 10.530618 0.055152 30 6 0 -0.801517 10.887469 0.807230 31 6 0 -0.900510 10.445478 2.112999 32 1 0 4.012230 11.835416 6.108069 33 1 0 0.851198 12.602798 3.514137 34 1 0 0.925586 7.985668 5.320506 35 1 0 -2.207849 8.969337 4.137385 36 1 0 -2.742798 7.006278 8.933949 37 1 0 -1.027149 6.785837 10.475317 38 1 0 0.628574 5.773087 11.981513 39 1 0 3.192541 4.970690 8.628222 40 1 0 1.513199 5.967884 7.114520 41 1 0 1.952479 8.686567 2.392929 42 1 0 0.429474 10.854627 -0.971486 43 1 0 -1.592430 11.502687 0.395377 44 1 0 -0.928628 11.082697 4.834558 45 1 0 -0.245250 10.104505 6.142790 46 1 0 -0.478018 6.499626 3.616390 47 1 0 -2.251440 6.506083 3.627321 48 1 0 -1.372555 7.422551 2.396462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910661 0.000000 3 F 8.714430 5.416619 0.000000 4 O 4.650594 4.233875 4.797592 0.000000 5 N 5.476825 3.880721 5.598371 2.842927 0.000000 6 N 5.963039 5.183641 6.207703 3.087828 1.352339 7 N 7.660879 5.338457 5.655249 4.492562 2.188486 8 N 2.551574 5.245169 7.420966 2.771036 4.369538 9 N 9.342942 12.665020 13.178946 9.016402 10.136798 10 C 7.242409 5.851158 6.189451 4.063202 2.083889 11 C 6.630789 4.031990 5.246946 3.805710 1.344182 12 C 4.116030 2.997936 5.823986 2.421451 1.448274 13 C 4.044495 2.870585 4.881462 1.406268 2.498592 14 C 2.846560 2.994223 5.875207 2.438246 3.848552 15 C 3.699106 3.806326 5.596195 2.956825 5.055580 16 C 1.735329 4.215981 7.167043 2.941139 4.273308 17 C 1.718774 6.327700 9.534447 4.992147 5.946650 18 C 2.540404 6.335994 8.794905 4.090496 5.348062 19 C 8.188600 11.554312 12.281283 7.987463 9.144456 20 C 3.985329 7.619292 9.498245 4.765170 6.046832 21 C 4.700660 8.699015 10.847632 6.081459 7.031887 22 C 6.073189 9.922629 11.647277 6.966433 7.934352 23 C 6.759164 10.192576 11.235736 6.770730 7.977350 24 C 6.291663 9.293731 9.939475 5.619023 7.123433 25 C 4.977399 7.977960 8.999304 4.484709 6.108880 26 C 5.271407 2.370688 3.620220 2.358992 3.017020 27 C 6.426971 3.619180 2.345856 2.652217 3.658894 28 C 7.589218 4.071282 1.345339 4.035156 4.672483 29 C 7.832698 3.614266 2.349193 4.946103 5.145482 30 C 6.919345 2.344028 3.605183 4.795348 4.708677 31 C 5.605956 1.357525 4.059274 3.681913 3.680159 32 H 8.027122 6.925423 6.840173 4.788865 3.125870 33 H 6.817558 3.433974 5.039636 4.293842 2.133863 34 H 4.129592 4.774453 5.744018 0.976567 3.221764 35 H 2.845333 2.276346 6.218722 3.354450 4.120143 36 H 2.454354 7.240243 10.612932 6.055093 6.874712 37 H 4.424481 8.703689 11.369937 6.580840 7.282946 38 H 6.770448 10.780581 12.692852 7.985992 8.779961 39 H 7.115386 9.737117 9.783898 5.805962 7.449107 40 H 4.918625 7.365467 7.994696 3.638923 5.616192 41 H 6.570621 4.507644 2.585361 2.258267 3.774895 42 H 8.864401 4.503505 2.589256 5.988859 6.112927 43 H 7.354117 2.554271 4.505623 5.761815 5.435894 44 H 4.186173 2.294829 6.136805 3.358536 2.074348 45 H 3.532705 3.821746 6.767368 2.726180 2.042321 46 H 4.196456 4.643711 5.470475 2.617555 5.175028 47 H 3.436334 4.390959 6.571126 3.936947 5.960281 48 H 4.593274 3.475744 4.882341 3.362079 5.265866 6 7 8 9 10 6 N 0.000000 7 N 2.256811 0.000000 8 N 4.433596 6.421722 0.000000 9 N 9.140639 11.220829 7.629011 0.000000 10 C 1.317433 1.358423 5.724911 9.903884 0.000000 11 C 2.200994 1.318668 5.660013 11.303741 2.087023 12 C 2.437579 3.602461 3.365371 10.022271 3.475124 13 C 3.303488 4.415632 2.969728 10.005805 4.296300 14 C 4.612453 5.899000 2.477090 10.046976 5.730594 15 C 5.741411 6.934282 3.180389 10.373433 6.784848 16 C 4.718826 6.436010 1.300248 8.886047 5.988501 17 C 6.051386 8.058549 2.302734 7.749846 7.363893 18 C 5.247937 7.370237 1.381591 6.857715 6.549581 19 C 8.214452 10.353547 6.488908 1.157219 9.063388 20 C 5.621273 7.855861 2.467291 5.384139 6.838756 21 C 6.523687 8.771470 3.729652 4.825822 7.696085 22 C 7.239331 9.484449 4.874540 3.504901 8.302414 23 C 7.161482 9.367120 5.086916 2.591466 8.131554 24 C 6.346565 8.512215 4.253898 3.506459 7.320131 25 C 5.524072 7.717686 2.875547 4.827908 6.632766 26 C 4.034182 4.378933 4.429816 11.345656 4.667255 27 C 4.409661 4.486921 5.192891 11.526320 4.793363 28 C 5.493279 5.064996 6.538869 12.842688 5.642451 29 C 6.183163 5.524593 7.208199 13.923969 6.315779 30 C 5.922270 5.433261 6.683944 13.784522 6.220314 31 C 4.914846 4.879218 5.358010 12.559799 5.444250 32 H 2.098005 2.150682 6.344574 9.601303 1.080948 33 H 3.229866 2.145189 6.157204 12.251933 3.146155 34 H 3.230510 5.010917 1.933018 8.156670 4.366475 35 H 5.091330 6.136745 3.316963 10.938492 6.148915 36 H 6.924856 8.952967 3.344974 7.700953 8.221947 37 H 6.892617 9.093965 4.065610 5.629530 8.089609 38 H 8.066572 10.291007 5.831089 3.485882 9.097022 39 H 6.604621 8.657749 4.894107 3.488855 7.457729 40 H 5.119593 7.208473 2.530752 5.641239 6.206435 41 H 4.202020 4.550436 4.944992 10.729422 4.595764 42 H 7.129342 6.249572 8.280941 14.926793 7.140268 43 H 6.715140 6.102990 7.438733 14.689744 6.986874 44 H 3.263690 3.958521 4.077618 10.951304 4.120688 45 H 2.520350 4.181392 2.755525 9.195516 3.746141 46 H 5.635942 6.957606 3.005658 9.656180 6.662367 47 H 6.638068 7.923480 3.472862 10.549207 7.743679 48 H 6.092842 6.951931 4.187311 11.338457 6.995826 11 12 13 14 15 11 C 0.000000 12 C 2.527016 0.000000 13 C 3.386858 1.551821 0.000000 14 C 4.799409 2.545200 1.563359 0.000000 15 C 5.895133 3.919047 2.562069 1.535125 0.000000 16 C 5.460366 2.976439 2.526693 1.506843 2.481720 17 C 7.236298 4.807986 4.826067 3.916751 4.665917 18 C 6.680734 4.390946 4.277080 3.673228 4.351162 19 C 10.349823 8.951865 8.927785 8.921250 9.276760 20 C 7.383750 5.363049 5.287828 4.937666 5.488899 21 C 8.362176 6.396841 6.525102 6.143772 6.775052 22 C 9.233671 7.471535 7.589795 7.340996 7.892012 23 C 9.233246 7.661009 7.624635 7.539648 7.941740 24 C 8.356234 6.823660 6.600031 6.600224 6.884351 25 C 7.388823 5.631681 5.348242 5.240422 5.573820 26 C 3.311781 2.515268 1.525464 2.537210 2.998834 27 C 3.728432 3.582602 2.535948 3.621162 3.663575 28 C 4.389125 4.717828 3.805912 4.764110 4.653965 29 C 4.697179 5.075121 4.347946 5.118548 5.094479 30 C 4.367854 4.385598 3.844189 4.417138 4.637207 31 C 3.678073 3.103673 2.557354 3.122483 3.617075 32 H 3.130479 4.461632 5.222122 6.633795 7.634833 33 H 1.080397 2.862567 3.590973 4.876471 5.919253 34 H 4.378156 2.658203 1.930834 2.489939 3.085977 35 H 4.917053 2.740312 2.164069 1.091868 2.153750 36 H 8.159725 5.769054 5.885521 4.952576 5.662578 37 H 8.604378 6.548352 6.813138 6.306083 7.047907 38 H 10.066787 8.329970 8.549131 8.270306 8.869584 39 H 8.604496 7.280328 6.942150 7.076641 7.227243 40 H 6.846013 5.149071 4.635903 4.618412 4.802713 41 H 4.015937 3.827844 2.732285 3.865173 3.817040 42 H 5.527408 6.121984 5.430735 6.168622 6.057689 43 H 5.013201 5.061995 4.689608 5.088489 5.348211 44 H 2.726021 1.089815 2.184531 2.816717 4.228151 45 H 3.299227 1.089354 2.176920 2.735613 4.181215 46 H 6.069597 4.220295 2.781841 2.168655 1.091192 47 H 6.848134 4.712036 3.512145 2.171896 1.091935 48 H 5.883283 4.245122 2.833683 2.176180 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431837 0.000000 18 C 2.228418 1.363583 0.000000 19 C 7.738134 6.606241 5.700502 0.000000 20 C 3.598168 2.533342 1.473666 4.226921 0.000000 21 C 4.717939 3.027617 2.501117 3.716854 1.398929 22 C 5.973273 4.402631 3.771923 2.452132 2.418944 23 C 6.320342 5.196964 4.266266 1.434247 2.792675 24 C 5.541635 4.933494 3.763052 2.452704 2.418694 25 C 4.160100 3.753820 2.486972 3.718177 1.398108 26 C 3.869719 6.254587 5.764192 10.295910 6.771162 27 C 4.878294 7.245439 6.566096 10.540938 7.384096 28 C 6.127899 8.532483 7.914697 11.877389 8.761542 29 C 6.575929 8.988841 8.556209 12.919431 9.553517 30 C 5.869395 8.216830 7.963495 12.729702 9.095424 31 C 4.530371 6.859181 6.611996 11.484822 7.766189 32 H 6.772547 7.962651 7.060477 8.854900 7.138095 33 H 5.741474 7.651067 7.229796 11.268287 8.081993 34 H 2.451171 4.201289 3.186761 7.100560 3.790037 35 H 2.120156 4.265885 4.331644 9.799379 5.703164 36 H 3.489941 1.079241 2.204729 6.597057 2.932385 37 H 4.820866 2.742455 2.723917 4.581963 2.158007 38 H 6.859611 5.067094 4.644700 2.672083 3.401619 39 H 6.183648 5.870694 4.631877 2.673224 3.401333 40 H 3.782513 4.021640 2.686124 4.591152 2.147610 41 H 4.901217 7.149254 6.296212 9.786956 6.927972 42 H 7.639253 10.054207 9.631874 13.937837 10.623500 43 H 6.509479 8.771549 8.658739 13.616893 9.865589 44 H 3.391303 5.163480 5.013857 9.865058 6.126709 45 H 2.566220 3.952314 3.545700 8.111500 4.479880 46 H 2.769551 4.794079 4.199570 8.596487 5.102617 47 H 2.685496 4.465516 4.391183 9.443481 5.585716 48 H 3.436834 5.699244 5.407514 10.257445 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405812 1.398072 0.000000 24 C 2.783521 2.421090 1.397232 0.000000 25 C 2.409678 2.784110 2.406218 1.384527 0.000000 26 C 8.035506 9.075543 9.032091 7.931353 6.723643 27 C 8.708430 9.616612 9.375162 8.161214 7.077547 28 C 10.088559 10.998264 10.734650 9.499926 8.439060 29 C 10.842879 11.851560 11.714361 10.535128 9.393753 30 C 10.318416 11.425829 11.450526 10.366173 9.137361 31 C 8.964397 10.094393 10.178194 9.144843 7.885580 32 H 7.904055 8.341921 8.066757 7.310325 6.815153 33 H 9.087610 10.044165 10.101240 9.207247 8.159451 34 H 5.113476 6.002934 5.845738 4.732485 3.546534 35 H 6.797422 8.065988 8.394744 7.543200 6.170669 36 H 2.929076 4.246100 5.260270 5.270565 4.274684 37 H 1.083955 2.131945 3.383614 3.867260 3.396450 38 H 2.145257 1.083670 2.154410 3.402457 3.867754 39 H 3.867282 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866916 3.388609 2.140994 1.082825 41 H 8.271227 9.065161 8.692077 7.425299 6.442526 42 H 11.919726 12.917739 12.752292 11.552705 10.432683 43 H 11.041115 12.200629 12.309059 11.271517 10.010236 44 H 7.081392 8.234069 8.545263 7.775910 6.546696 45 H 5.411324 6.505977 6.802146 6.089430 4.906550 46 H 6.455882 7.444787 7.324572 6.170796 4.939665 47 H 6.780507 7.938255 8.093169 7.130808 5.817515 48 H 7.837381 8.942038 8.944526 7.837121 6.554197 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402498 1.383745 0.000000 29 C 2.822572 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377846 1.389071 0.000000 31 C 1.392662 2.374798 2.713964 2.389247 1.382096 32 H 5.638041 5.628051 6.451518 7.214098 7.222857 33 H 3.154503 3.663287 4.068171 4.068277 3.605713 34 H 3.200855 3.616622 4.999217 5.880397 5.636754 35 H 2.761200 4.036020 4.987789 5.044229 4.092301 36 H 7.308881 8.320932 9.602665 10.028787 9.212805 37 H 8.334008 9.147226 10.512898 11.153139 10.504580 38 H 10.050945 10.637652 12.020986 12.844196 12.372011 39 H 8.156149 8.202311 9.488858 10.616806 10.589083 40 H 5.909496 6.146969 7.486619 8.491156 8.327192 41 H 2.145405 1.081278 2.144223 3.400274 3.865605 42 H 3.905412 3.401079 2.143565 1.083108 2.163388 43 H 3.407051 3.867186 3.376008 2.163739 1.083355 44 H 2.735555 3.982124 4.913685 4.968192 4.034060 45 H 3.460706 4.489021 5.708180 6.127785 5.421315 46 H 3.319678 3.649685 4.729967 5.436272 5.220076 47 H 4.008909 4.725191 5.635949 5.959929 5.408487 48 H 2.672604 3.194830 3.928995 4.239628 3.854530 31 32 33 34 35 31 C 0.000000 32 H 6.482865 0.000000 33 H 3.112186 4.160467 0.000000 34 H 4.435470 4.996819 4.958467 0.000000 35 H 2.825998 7.126527 4.790433 3.490816 0.000000 36 H 7.857957 8.771351 8.579756 5.241491 5.210259 37 H 9.128930 8.364595 9.264084 5.641351 6.806695 38 H 11.025285 9.093861 10.880762 7.025151 8.932617 39 H 9.443225 7.358500 9.480761 5.016987 8.082141 40 H 7.133725 6.456472 7.577802 2.763191 5.631895 41 H 3.363283 5.287731 4.219810 3.180640 4.520112 42 H 3.383830 7.994885 4.832677 6.932980 6.050649 43 H 2.132292 8.009855 4.111962 6.554901 4.560617 44 H 2.795304 5.157567 2.687378 3.642232 2.566856 45 H 4.096930 4.596020 3.788599 2.556654 3.026887 46 H 4.243634 7.405502 6.247078 2.661284 3.059938 47 H 4.431367 8.590080 6.841719 3.892241 2.515887 48 H 3.072664 7.889570 5.747107 3.761460 2.474081 36 37 38 39 40 36 H 0.000000 37 H 2.316864 0.000000 38 H 4.708987 2.456768 0.000000 39 H 6.282144 4.950990 4.296781 0.000000 40 H 4.743637 4.291546 4.950569 2.471009 0.000000 41 H 8.225202 8.821335 10.108513 7.363720 5.466042 42 H 11.090119 12.235444 13.915526 11.593517 9.509899 43 H 9.718450 11.143312 13.114867 11.547410 9.242610 44 H 6.059160 7.091606 9.038573 8.290510 6.109178 45 H 4.860795 5.513231 7.322257 6.659717 4.598698 46 H 5.801927 6.886824 8.469220 6.397586 4.060124 47 H 5.352750 6.962198 8.867034 7.550058 5.159721 48 H 6.692503 8.111264 9.929675 8.104724 5.718714 41 42 43 44 45 41 H 0.000000 42 H 4.282442 0.000000 43 H 4.948446 2.525151 0.000000 44 H 4.472558 5.967127 4.508143 0.000000 45 H 4.571872 7.185461 6.066512 1.770688 0.000000 46 H 3.490971 6.390475 6.053714 4.763562 4.408177 47 H 4.893993 6.873584 5.987137 4.914535 4.827113 48 H 3.557189 5.135126 4.549746 4.420187 4.743275 46 47 48 46 H 0.000000 47 H 1.773467 0.000000 48 H 1.772064 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302379 0.0724393 0.0654551 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794984280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000086 -0.000015 0.000026 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3159 1762. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 -0.000000369 0.000000018 2 9 -0.000000145 0.000000920 0.000000960 3 9 -0.000000334 0.000000751 0.000000486 4 8 -0.000000415 0.000000009 0.000000261 5 7 0.000000402 -0.000002439 0.000001256 6 7 -0.000001061 0.000001353 0.000001336 7 7 -0.000000483 0.000000931 0.000002641 8 7 -0.000000037 -0.000000321 -0.000000684 9 7 0.000000167 -0.000001825 -0.000000092 10 6 0.000002590 -0.000001352 -0.000002022 11 6 0.000000137 0.000000271 -0.000000617 12 6 0.000001116 0.000002337 0.000000152 13 6 -0.000000043 -0.000002245 0.000001384 14 6 0.000000762 0.000002105 -0.000000650 15 6 -0.000001115 -0.000000096 -0.000000696 16 6 0.000000090 0.000000080 -0.000000085 17 6 0.000000687 0.000000114 0.000000476 18 6 -0.000000891 -0.000000618 0.000000674 19 6 -0.000001645 -0.000000626 -0.000001695 20 6 -0.000000539 -0.000000179 -0.000001207 21 6 -0.000000291 -0.000001076 0.000000357 22 6 -0.000001281 -0.000000519 -0.000000003 23 6 0.000000875 -0.000001607 -0.000000226 24 6 -0.000000307 -0.000000835 -0.000000645 25 6 -0.000000068 -0.000000156 -0.000000591 26 6 0.000000384 0.000000590 -0.000000852 27 6 -0.000000457 0.000000443 0.000000397 28 6 0.000000766 0.000000780 -0.000001256 29 6 0.000000149 0.000000690 0.000000847 30 6 -0.000000063 0.000000927 0.000000757 31 6 0.000000723 0.000000180 -0.000001050 32 1 0.000000324 -0.000000751 0.000000818 33 1 0.000000782 0.000000279 0.000000825 34 1 -0.000000749 0.000000785 -0.000000772 35 1 0.000000598 0.000000625 0.000000004 36 1 -0.000000413 0.000000003 -0.000000253 37 1 0.000000029 -0.000000821 -0.000000283 38 1 -0.000000298 -0.000001084 -0.000000481 39 1 -0.000000342 -0.000000799 -0.000000641 40 1 -0.000000183 -0.000000607 -0.000000150 41 1 -0.000000087 0.000000343 0.000000245 42 1 0.000000445 0.000001017 0.000000276 43 1 0.000000333 0.000001048 0.000000680 44 1 0.000000304 -0.000000098 0.000000739 45 1 -0.000000285 -0.000000256 -0.000000032 46 1 0.000000193 0.000000457 -0.000000102 47 1 0.000000102 0.000000902 -0.000000283 48 1 -0.000000132 0.000000738 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001736 RMS 0.000000388 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.55D-10 DEPred=-5.75D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.44D-04 DXMaxT set to 1.78D-01 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00293 0.00341 0.00381 0.00789 Eigenvalues --- 0.00966 0.01113 0.01299 0.01578 0.01644 Eigenvalues --- 0.01811 0.01882 0.02033 0.02114 0.02123 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02221 Eigenvalues --- 0.02230 0.02238 0.02242 0.02251 0.02263 Eigenvalues --- 0.02273 0.02294 0.02299 0.02301 0.02322 Eigenvalues --- 0.02404 0.02508 0.02530 0.03062 0.03413 Eigenvalues --- 0.04419 0.04763 0.04958 0.05118 0.05447 Eigenvalues --- 0.05532 0.05609 0.05947 0.06552 0.06679 Eigenvalues --- 0.06954 0.08458 0.08500 0.09593 0.12728 Eigenvalues --- 0.15155 0.15677 0.15917 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16021 Eigenvalues --- 0.16029 0.16083 0.16128 0.16903 0.17383 Eigenvalues --- 0.18868 0.19369 0.20791 0.22011 0.22029 Eigenvalues --- 0.22350 0.22990 0.23334 0.23489 0.23694 Eigenvalues --- 0.24036 0.24311 0.24750 0.24873 0.24988 Eigenvalues --- 0.25000 0.25171 0.25486 0.25854 0.26138 Eigenvalues --- 0.28033 0.28911 0.29495 0.30343 0.30437 Eigenvalues --- 0.31152 0.32865 0.33836 0.34562 0.34665 Eigenvalues --- 0.34707 0.34938 0.35049 0.35131 0.35475 Eigenvalues --- 0.35534 0.35561 0.35573 0.35588 0.35626 Eigenvalues --- 0.35736 0.35924 0.36085 0.36209 0.36299 Eigenvalues --- 0.38282 0.40020 0.40604 0.42274 0.42801 Eigenvalues --- 0.43386 0.43848 0.46049 0.46266 0.46937 Eigenvalues --- 0.47068 0.47103 0.47271 0.47456 0.48129 Eigenvalues --- 0.48552 0.48900 0.49478 0.52108 0.52425 Eigenvalues --- 0.52654 0.53357 0.53978 0.55904 0.60393 Eigenvalues --- 0.65028 0.66715 1.30783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.77485917D-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= 2.41071619D-03 Quartic linear search produced a step of 0.09699. Iteration 1 RMS(Cart)= 0.00009774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 -0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54233 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54013 0.00000 -0.00000 -0.00000 -0.00000 2.54013 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04270 R17 2.04165 -0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 0.00000 -0.00000 -0.00000 -0.00000 2.93251 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95432 -0.00000 -0.00000 -0.00001 -0.00001 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 -0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06206 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64359 0.00000 0.00000 0.00000 0.00000 2.64359 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64039 0.00000 0.00000 0.00000 0.00000 2.64039 R40 2.61638 0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04725 A1 1.56213 0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86515 -0.00000 0.00000 -0.00001 -0.00001 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11125 0.00000 0.00000 0.00001 0.00001 2.11126 A5 2.26184 -0.00000 -0.00000 -0.00001 -0.00001 2.26183 A6 1.79095 0.00000 -0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96093 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A11 2.15171 0.00000 -0.00000 0.00000 0.00000 2.15171 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14569 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00001 2.20820 A15 1.96764 0.00000 0.00000 0.00001 0.00001 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00001 1.89906 A17 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A18 1.92600 0.00000 -0.00000 -0.00001 -0.00001 1.92599 A19 1.91602 -0.00000 0.00000 -0.00000 0.00000 1.91602 A20 1.89703 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00001 0.00001 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86892 0.00000 -0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 -0.00000 -0.00000 -0.00001 1.91247 A25 1.91360 0.00000 -0.00000 0.00000 0.00000 1.91360 A26 1.92768 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 -0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 -0.00001 -0.00001 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 -0.00001 -0.00001 1.92300 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00001 1.93339 A36 1.89635 0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 0.00000 -0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14053 A41 2.15915 0.00000 -0.00000 0.00000 0.00000 2.15915 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11001 -0.00000 -0.00000 -0.00000 -0.00001 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20668 A48 2.11279 -0.00000 -0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07648 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10772 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07763 -0.00000 -0.00000 -0.00001 -0.00001 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08985 A55 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09510 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A60 2.09028 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A66 2.10553 0.00000 -0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 -0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 -0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.09865 -0.00000 0.00000 0.00000 0.00000 2.09865 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 -0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 -0.00000 0.00000 0.00000 2.05338 A83 2.15145 0.00000 -0.00000 0.00000 0.00000 2.15145 A84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 -0.00000 -0.00000 3.14252 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11365 0.00000 -0.00000 -0.00000 -0.00001 3.11364 D3 0.00695 -0.00000 -0.00000 -0.00001 -0.00001 0.00694 D4 -3.11387 -0.00000 -0.00000 -0.00001 -0.00001 -3.11388 D5 1.25578 -0.00000 -0.00000 -0.00002 -0.00002 1.25575 D6 -0.85312 -0.00000 -0.00000 -0.00002 -0.00002 -0.85313 D7 -2.95108 0.00000 -0.00000 -0.00002 -0.00002 -2.95110 D8 0.00141 -0.00000 0.00000 -0.00003 -0.00003 0.00138 D9 3.11651 -0.00000 -0.00000 -0.00003 -0.00003 3.11648 D10 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D11 -3.13561 0.00000 -0.00000 0.00002 0.00001 -3.13559 D12 -3.11434 -0.00000 0.00000 -0.00000 -0.00000 -3.11434 D13 0.03546 0.00000 0.00000 0.00001 0.00002 0.03547 D14 -1.56811 0.00000 0.00001 0.00005 0.00006 -1.56805 D15 2.57255 -0.00000 0.00001 0.00006 0.00007 2.57262 D16 0.53215 -0.00000 0.00001 0.00006 0.00007 0.53222 D17 1.54106 0.00000 0.00000 0.00005 0.00006 1.54112 D18 -0.60146 0.00000 0.00001 0.00006 0.00007 -0.60140 D19 -2.64186 0.00000 0.00001 0.00006 0.00007 -2.64180 D20 -0.00018 0.00000 -0.00000 0.00005 0.00005 -0.00013 D21 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D22 -0.00109 -0.00000 0.00000 -0.00005 -0.00005 -0.00115 D23 -3.13553 0.00000 -0.00000 0.00000 0.00000 -3.13553 D24 0.00195 0.00000 -0.00000 0.00003 0.00003 0.00198 D25 3.13497 0.00000 -0.00000 0.00001 0.00001 3.13498 D26 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D27 -3.12028 -0.00000 0.00000 0.00001 0.00001 -3.12027 D28 0.01270 0.00000 -0.00000 -0.00000 -0.00000 0.01270 D29 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14148 D30 0.91733 0.00000 0.00001 0.00001 0.00001 0.91734 D31 3.03351 -0.00000 0.00001 0.00000 0.00001 3.03352 D32 -1.13131 -0.00000 0.00001 -0.00000 0.00001 -1.13130 D33 3.04471 0.00000 0.00000 0.00000 0.00000 3.04471 D34 -1.12229 0.00000 0.00000 -0.00000 0.00000 -1.12229 D35 0.99607 -0.00000 0.00000 -0.00001 -0.00000 0.99607 D36 -1.14795 -0.00000 0.00000 -0.00001 -0.00001 -1.14795 D37 0.96824 -0.00000 0.00000 -0.00001 -0.00001 0.96823 D38 3.08660 -0.00000 0.00000 -0.00001 -0.00001 3.08659 D39 -1.05073 -0.00000 0.00000 -0.00000 0.00000 -1.05073 D40 1.07911 -0.00000 0.00000 -0.00001 -0.00000 1.07911 D41 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D42 3.12134 0.00000 0.00000 -0.00000 -0.00000 3.12134 D43 -1.03200 0.00000 -0.00000 -0.00001 -0.00001 -1.03201 D44 1.03326 0.00000 -0.00000 -0.00000 -0.00001 1.03326 D45 1.01148 -0.00000 0.00000 -0.00000 0.00000 1.01148 D46 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D47 -1.07660 0.00000 -0.00000 -0.00000 -0.00000 -1.07660 D48 -0.01202 -0.00000 -0.00000 -0.00000 -0.00000 -0.01202 D49 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D50 2.06598 -0.00000 -0.00000 0.00001 0.00001 2.06599 D51 -1.05902 -0.00000 -0.00000 0.00001 0.00001 -1.05901 D52 -2.10801 0.00000 -0.00000 0.00000 0.00000 -2.10801 D53 1.05017 0.00000 -0.00000 0.00000 -0.00000 1.05017 D54 1.00192 0.00000 -0.00000 -0.00001 -0.00002 1.00190 D55 3.09650 0.00000 -0.00000 -0.00002 -0.00002 3.09649 D56 -1.09531 0.00000 -0.00000 -0.00001 -0.00001 -1.09533 D57 -1.14215 -0.00000 -0.00000 -0.00001 -0.00002 -1.14216 D58 0.95244 -0.00000 -0.00000 -0.00002 -0.00002 0.95242 D59 3.04381 -0.00000 -0.00000 -0.00001 -0.00001 3.04380 D60 3.07846 -0.00000 -0.00000 -0.00001 -0.00001 3.07845 D61 -1.11013 -0.00000 -0.00000 -0.00002 -0.00002 -1.11015 D62 0.98123 -0.00000 -0.00000 -0.00001 -0.00001 0.98122 D63 2.38416 0.00000 0.00000 0.00004 0.00004 2.38421 D64 -0.78825 0.00000 0.00000 0.00003 0.00003 -0.78822 D65 -1.74665 0.00000 0.00000 0.00004 0.00004 -1.74661 D66 1.36413 0.00000 0.00000 0.00003 0.00003 1.36416 D67 0.32342 0.00000 0.00000 0.00004 0.00004 0.32346 D68 -2.84899 0.00000 0.00000 0.00003 0.00003 -2.84896 D69 -0.01241 0.00000 0.00000 0.00001 0.00001 -0.01240 D70 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D71 3.10638 0.00000 0.00000 0.00001 0.00001 3.10639 D72 -0.02160 -0.00000 0.00000 0.00000 0.00000 -0.02160 D73 2.84566 0.00000 0.00001 0.00012 0.00014 2.84580 D74 -0.29815 0.00000 0.00001 0.00012 0.00013 -0.29801 D75 -0.31022 0.00000 0.00001 0.00013 0.00014 -0.31008 D76 2.82915 0.00000 0.00001 0.00013 0.00014 2.82929 D77 3.12860 -0.00000 0.00000 0.00000 0.00000 3.12860 D78 -0.03101 0.00000 0.00000 0.00001 0.00001 -0.03100 D79 -0.01079 -0.00000 0.00000 0.00000 0.00000 -0.01079 D80 3.11278 0.00000 0.00000 0.00001 0.00001 3.11279 D81 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D82 0.00246 -0.00000 -0.00000 -0.00000 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0.00400 D101 -3.12600 -0.00000 -0.00000 -0.00000 -0.00000 -3.12601 D102 0.01424 -0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D104 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D105 -0.01271 0.00000 -0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 -0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000600 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-3.491430D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976545 7.927063 6.670905 2 9 0 -1.997752 10.815081 2.821742 3 9 0 2.359764 9.388047 -0.061900 4 8 0 1.085633 8.421246 4.461248 5 7 0 1.126745 11.193009 5.092106 6 7 0 2.133662 10.914683 5.950871 7 7 0 2.715786 12.606127 4.574884 8 7 0 -0.490484 7.381933 6.489621 9 7 0 3.766019 4.254017 11.994183 10 6 0 3.058689 11.785243 5.601471 11 6 0 1.495548 12.200647 4.282494 12 6 0 -0.102826 10.427998 5.112370 13 6 0 -0.055571 9.191731 4.175591 14 6 0 -1.349474 8.336409 4.371344 15 6 0 -1.363192 7.113813 3.443075 16 6 0 -1.475569 7.878483 5.801373 17 6 0 -2.192667 7.231355 8.033150 18 6 0 -0.873233 7.015061 7.765437 19 6 0 2.983990 4.723158 11.281796 20 6 0 0.122012 6.432873 8.683172 21 6 0 -0.114136 6.374135 10.060774 22 6 0 0.817849 5.812388 10.915236 23 6 0 2.013688 5.303836 10.399531 24 6 0 2.264814 5.364850 9.026407 25 6 0 1.323759 5.925768 8.179826 26 6 0 0.065322 9.651160 2.725986 27 6 0 1.174713 9.300941 1.960749 28 6 0 1.276545 9.742013 0.653142 29 6 0 0.310477 10.530602 0.055143 30 6 0 -0.801511 10.887476 0.807237 31 6 0 -0.900497 10.445486 2.113006 32 1 0 4.012329 11.835317 6.107941 33 1 0 0.851167 12.602870 3.514219 34 1 0 0.925577 7.985652 5.320504 35 1 0 -2.207844 8.969378 4.137404 36 1 0 -2.742820 7.006265 8.933943 37 1 0 -1.027301 6.785546 10.475295 38 1 0 0.628428 5.772821 11.981489 39 1 0 3.192682 4.971008 8.628278 40 1 0 1.513337 5.968176 7.114571 41 1 0 1.952460 8.686520 2.392904 42 1 0 0.429458 10.854608 -0.971495 43 1 0 -1.592418 11.502710 0.395396 44 1 0 -0.928590 11.082696 4.834555 45 1 0 -0.245227 10.104497 6.142788 46 1 0 -0.478062 6.499638 3.616385 47 1 0 -2.251484 6.506111 3.627349 48 1 0 -1.372612 7.422564 2.396469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910676 0.000000 3 F 8.714432 5.416619 0.000000 4 O 4.650601 4.233874 4.797602 0.000000 5 N 5.476860 3.880704 5.598393 2.842946 0.000000 6 N 5.963098 5.183623 6.207669 3.087810 1.352341 7 N 7.660912 5.338426 5.655312 4.492609 2.188486 8 N 2.551573 5.245159 7.420973 2.771032 4.369529 9 N 9.342949 12.665002 13.178958 9.016394 10.136767 10 C 7.242464 5.851128 6.189411 4.063192 2.083891 11 C 6.630810 4.031964 5.247032 3.805766 1.344181 12 C 4.116063 2.997925 5.823995 2.421456 1.448273 13 C 4.044511 2.870582 4.881466 1.406269 2.498597 14 C 2.846560 2.994219 5.875206 2.438243 3.848548 15 C 3.699077 3.806325 5.596194 2.956823 5.055584 16 C 1.735331 4.215980 7.167045 2.941137 4.273311 17 C 1.718774 6.327706 9.534452 4.992151 5.946675 18 C 2.540407 6.335994 8.794916 4.090499 5.348071 19 C 8.188608 11.554298 12.281298 7.987458 9.144430 20 C 3.985332 7.619285 9.498256 4.765168 6.046828 21 C 4.700658 8.699057 10.847690 6.081513 7.031998 22 C 6.073189 9.922661 11.647332 6.966477 7.934440 23 C 6.759171 10.192564 11.235751 6.770727 7.977330 24 C 6.291675 9.293673 9.939440 5.618959 7.123298 25 C 4.977413 7.977900 8.999263 4.484634 6.108736 26 C 5.271419 2.370687 3.620220 2.358995 3.017026 27 C 6.426979 3.619180 2.345856 2.652224 3.658910 28 C 7.589222 4.071280 1.345340 4.035163 4.672497 29 C 7.832703 3.614266 2.349193 4.946111 5.145491 30 C 6.919352 2.344028 3.605183 4.795352 4.708676 31 C 5.605968 1.357525 4.059273 3.681916 3.680155 32 H 8.027187 6.925392 6.840105 4.788844 3.125872 33 H 6.817567 3.433956 5.039799 4.293929 2.133865 34 H 4.129596 4.774445 5.744030 0.976566 3.221765 35 H 2.845339 2.276340 6.218720 3.354447 4.120130 36 H 2.454350 7.240249 10.612937 6.055099 6.874741 37 H 4.424476 8.703781 11.370035 6.580939 7.283156 38 H 6.770442 10.780639 12.692935 7.986064 8.780111 39 H 7.115401 9.737025 9.783823 5.805854 7.448887 40 H 4.918650 7.365366 7.994604 3.638764 5.615933 41 H 6.570629 4.507643 2.585362 2.258275 3.774915 42 H 8.864404 4.503505 2.589255 5.988866 6.112936 43 H 7.354120 2.554268 4.505625 5.761817 5.435885 44 H 4.186206 2.294808 6.136805 3.358537 2.074344 45 H 3.532736 3.821730 6.767380 2.726188 2.042327 46 H 4.196433 4.643702 5.470462 2.617540 5.175026 47 H 3.436285 4.390969 6.571128 3.936938 5.960282 48 H 4.593248 3.475749 4.882349 3.362090 5.265881 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433590 6.421728 0.000000 9 N 9.140605 11.220816 7.629015 0.000000 10 C 1.317433 1.358423 5.724909 9.903860 0.000000 11 C 2.200994 1.318668 5.660012 11.303721 2.087024 12 C 2.437585 3.602458 3.365355 10.022242 3.475127 13 C 3.303471 4.415649 2.969723 10.005795 4.296284 14 C 4.612443 5.899004 2.477092 10.046982 5.730582 15 C 5.741397 6.934303 3.180401 10.373460 6.784833 16 C 4.718836 6.436020 1.300246 8.886050 5.988509 17 C 6.051439 8.058578 2.302733 7.749855 7.363946 18 C 5.247963 7.370258 1.381593 6.857719 6.549611 19 C 8.214426 10.353540 6.488913 1.157219 9.063372 20 C 5.621282 7.855873 2.467292 5.384142 6.838772 21 C 6.523839 8.771611 3.729669 4.825823 7.696252 22 C 7.239454 9.484572 4.874554 3.504903 8.302557 23 C 7.161465 9.367118 5.086921 2.591465 8.131546 24 C 6.346398 8.512081 4.253890 3.506459 7.319964 25 C 5.523898 7.717547 2.875533 4.827908 6.632597 26 C 4.034155 4.378951 4.429815 11.345650 4.667223 27 C 4.409628 4.486966 5.192895 11.526322 4.793326 28 C 5.493245 5.065039 6.538873 12.842693 5.642410 29 C 6.183133 5.524615 7.208201 13.923970 6.315738 30 C 5.922242 5.433259 6.683941 13.784515 6.220274 31 C 4.914822 4.879213 5.358006 12.559789 5.444216 32 H 2.098006 2.150682 6.344575 9.601282 1.080948 33 H 3.229868 2.145187 6.157210 12.251918 3.146155 34 H 3.230488 5.010946 1.933013 8.156666 4.366463 35 H 5.091320 6.136730 3.316961 10.938493 6.148899 36 H 6.924920 8.953000 3.344974 7.700968 8.222013 37 H 6.892885 9.094213 4.065642 5.629527 8.089898 38 H 8.066773 10.291206 5.831108 3.485886 9.097253 39 H 6.604340 8.657510 4.894091 3.488854 7.457434 40 H 5.119271 7.208209 2.530725 5.641234 6.206114 41 H 4.201984 4.550496 4.944999 10.729428 4.595729 42 H 7.129311 6.249595 8.280943 14.926796 7.140225 43 H 6.715114 6.102972 7.438726 14.689732 6.986833 44 H 3.263706 3.958503 4.077600 10.951277 4.120695 45 H 2.520386 4.181396 2.755504 9.195489 3.746170 46 H 5.635916 6.957628 3.005675 9.656217 6.662342 47 H 6.638054 7.923495 3.472864 10.549226 7.743664 48 H 6.092834 6.951964 4.187326 11.338489 6.995815 11 12 13 14 15 11 C 0.000000 12 C 2.527010 0.000000 13 C 3.386883 1.551820 0.000000 14 C 4.799414 2.545190 1.563355 0.000000 15 C 5.895159 3.919042 2.562068 1.535127 0.000000 16 C 5.460370 2.976437 2.526694 1.506844 2.481716 17 C 7.236312 4.808006 4.826076 3.916751 4.665901 18 C 6.680743 4.390949 4.277085 3.673232 4.351163 19 C 10.349808 8.951841 8.927778 8.921258 9.276786 20 C 7.383751 5.363040 5.287827 4.937669 5.488909 21 C 8.362287 6.396924 6.525156 6.143793 6.775043 22 C 9.233764 7.471597 7.589838 7.341014 7.892011 23 C 9.233234 7.660989 7.624631 7.539655 7.941764 24 C 8.356112 6.823553 6.599971 6.600216 6.884395 25 C 7.388695 5.631564 5.348174 5.240411 5.573865 26 C 3.311820 2.515270 1.525466 2.537208 2.998833 27 C 3.728503 3.582608 2.535952 3.621162 3.663575 28 C 4.389196 4.717833 3.805915 4.764107 4.653962 29 C 4.697227 5.075125 4.347949 5.118546 5.094477 30 C 4.367873 4.385596 3.844189 4.417133 4.637204 31 C 3.678084 3.103670 2.557354 3.122479 3.617073 32 H 3.130480 4.461637 5.222100 6.633781 7.634810 33 H 1.080397 2.862561 3.591025 4.876492 5.919307 34 H 4.378186 2.658192 1.930829 2.489938 3.085985 35 H 4.917038 2.740298 2.164065 1.091868 2.153753 36 H 8.159739 5.769077 5.885531 4.952575 5.662558 37 H 8.604584 6.548517 6.813241 6.306123 7.047886 38 H 10.066944 8.330078 8.549201 8.270331 8.869573 39 H 8.604289 7.280160 6.942051 7.076623 7.227304 40 H 6.845778 5.148864 4.635772 4.618388 4.802789 41 H 4.016019 3.827851 2.732288 3.865174 3.817043 42 H 5.527456 6.121988 5.430737 6.168619 6.057687 43 H 5.013201 5.061989 4.689605 5.088482 5.348206 44 H 2.725992 1.089815 2.184524 2.816700 4.228135 45 H 3.299218 1.089354 2.176919 2.735600 4.181207 46 H 6.069625 4.220283 2.781829 2.168652 1.091193 47 H 6.848153 4.712029 3.512144 2.171899 1.091935 48 H 5.883325 4.245128 2.833694 2.176185 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431837 0.000000 18 C 2.228420 1.363583 0.000000 19 C 7.738138 6.606249 5.700506 0.000000 20 C 3.598169 2.533346 1.473666 4.226925 0.000000 21 C 4.717952 3.027603 2.501117 3.716854 1.398930 22 C 5.973283 4.402624 3.771925 2.452132 2.418946 23 C 6.320347 5.196972 4.266270 1.434247 2.792679 24 C 5.541630 4.933512 3.763055 2.452705 2.418695 25 C 4.160093 3.753841 2.486976 3.718179 1.398109 26 C 3.869720 6.254595 5.764198 10.295908 6.771163 27 C 4.878296 7.245446 6.566105 10.540944 7.384102 28 C 6.127899 8.532487 7.914705 11.877397 8.761548 29 C 6.575930 8.988846 8.556216 12.919435 9.553522 30 C 5.869394 8.216834 7.963498 12.729698 9.095424 31 C 4.530371 6.859187 6.612000 11.484816 7.766187 32 H 6.772558 7.962718 7.060516 8.854889 7.138121 33 H 5.741482 7.651068 7.229802 11.268277 8.081993 34 H 2.451167 4.201292 3.186763 7.100559 3.790036 35 H 2.120158 4.265887 4.331647 9.799381 5.703165 36 H 3.489940 1.079241 2.204731 6.597071 2.932393 37 H 4.820892 2.742425 2.723921 4.581959 2.158009 38 H 6.859625 5.067078 4.644700 2.672085 3.401621 39 H 6.183638 5.870718 4.631880 2.673226 3.401334 40 H 3.782502 4.021675 2.686133 4.591150 2.147612 41 H 4.901221 7.149263 6.296224 9.786966 6.927982 42 H 7.639253 10.054210 9.631880 13.937842 10.623505 43 H 6.509475 8.771548 8.658737 13.616884 9.865584 44 H 3.391298 5.163499 5.013860 9.865035 6.126701 45 H 2.566213 3.952333 3.545702 8.111477 4.479870 46 H 2.769549 4.794068 4.199578 8.596523 5.102634 47 H 2.685485 4.465481 4.391171 9.443499 5.585713 48 H 3.436835 5.699230 5.407519 10.257476 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397232 0.000000 25 C 2.409676 2.784109 2.406219 1.384526 0.000000 26 C 8.035560 9.075587 9.032090 7.931301 6.723584 27 C 8.708486 9.616662 9.375168 8.161168 7.077495 28 C 10.088614 10.998314 10.734658 9.499884 8.439012 29 C 10.842932 11.851607 11.714366 10.535085 9.393706 30 C 10.318464 11.425870 11.450524 10.366123 9.137308 31 C 8.964446 10.094432 10.178190 9.144790 7.885523 32 H 7.904246 8.342090 8.066756 7.310143 6.814975 33 H 9.087703 10.044243 10.101232 9.207147 8.159346 34 H 5.113526 6.002975 5.845737 4.732428 3.546462 35 H 6.797442 8.066004 8.394747 7.543186 6.170653 36 H 2.929047 4.246084 5.260284 5.270597 4.274720 37 H 1.083955 2.131940 3.383611 3.867257 3.396451 38 H 2.145256 1.083671 2.154411 3.402457 3.867754 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388608 2.140990 1.082824 41 H 8.271287 9.065215 8.692087 7.425256 6.442476 42 H 11.919778 12.917786 12.752298 11.552663 10.432637 43 H 11.041157 12.200663 12.309052 11.271465 10.010181 44 H 7.081472 8.234129 8.545243 7.775810 6.546588 45 H 5.411414 6.506043 6.802125 6.089321 4.906426 46 H 6.455877 7.444791 7.324605 6.170855 4.939725 47 H 6.780460 7.938221 8.093183 7.130867 5.817578 48 H 7.837381 8.942046 8.944554 7.837164 6.554238 26 27 28 29 30 26 C 0.000000 27 C 1.392476 0.000000 28 C 2.402497 1.383745 0.000000 29 C 2.822573 2.426995 1.383027 0.000000 30 C 2.441613 2.784447 2.377845 1.389072 0.000000 31 C 1.392662 2.374798 2.713962 2.389247 1.382095 32 H 5.637998 5.627995 6.451455 7.214039 7.222806 33 H 3.154593 3.663426 4.068318 4.068396 3.605783 34 H 3.200856 3.616630 4.999225 5.880403 5.636754 35 H 2.761197 4.036019 4.987786 5.044225 4.092296 36 H 7.308889 8.320939 9.602669 10.028791 9.212808 37 H 8.334108 9.147326 10.512996 11.153235 10.504673 38 H 10.051017 10.637730 12.021064 12.844271 12.372079 39 H 8.156057 8.202223 9.488776 10.616725 10.588997 40 H 5.909382 6.146858 7.486519 8.491061 8.327094 41 H 2.145405 1.081277 2.144224 3.400275 3.865605 42 H 3.905412 3.401080 2.143565 1.083108 2.163389 43 H 3.407050 3.867186 3.376008 2.163741 1.083356 44 H 2.735548 3.982122 4.913681 4.968186 4.034050 45 H 3.460708 4.489030 5.708187 6.127789 5.421312 46 H 3.319664 3.649671 4.729952 5.436259 5.220063 47 H 4.008912 4.725194 5.635951 5.959935 5.408494 48 H 2.672616 3.194842 3.929002 4.239633 3.854534 31 32 33 34 35 31 C 0.000000 32 H 6.482823 0.000000 33 H 3.112239 4.160466 0.000000 34 H 4.435468 4.996800 4.958519 0.000000 35 H 2.825993 7.126512 4.790425 3.490812 0.000000 36 H 7.857962 8.771434 8.579752 5.241495 5.210259 37 H 9.129026 8.364917 9.264258 5.641441 6.806737 38 H 11.025351 9.094131 10.880894 7.025214 8.932642 39 H 9.443135 7.358170 9.480592 5.016893 8.082116 40 H 7.133621 6.456129 7.577610 2.763032 5.631867 41 H 3.363283 5.287672 4.219952 3.180652 4.520113 42 H 3.383831 7.994821 4.832793 6.932986 6.050645 43 H 2.132290 8.009806 4.111997 6.554898 4.560608 44 H 2.795292 5.157580 2.687332 3.642219 2.566831 45 H 4.096925 4.596056 3.788578 2.556646 3.026867 46 H 4.243621 7.405466 6.247138 2.661290 3.059938 47 H 4.431374 8.590060 6.841763 3.892240 2.515899 48 H 3.072670 7.889550 5.747185 3.761479 2.474086 36 37 38 39 40 36 H 0.000000 37 H 2.316784 0.000000 38 H 4.708952 2.456760 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743692 4.291550 4.950568 2.471003 0.000000 41 H 8.225211 8.821436 10.108594 7.363632 5.465928 42 H 11.090121 12.235539 13.915601 11.593438 9.509809 43 H 9.718448 11.143400 13.114928 11.547323 9.242515 44 H 6.059183 7.091769 9.038680 8.290353 6.108993 45 H 4.860818 5.513410 7.322371 6.659549 4.598485 46 H 5.801915 6.886803 8.469212 6.397667 4.060225 47 H 5.352710 6.962117 8.866976 7.550151 5.159842 48 H 6.692484 8.111255 9.929674 8.104782 5.718779 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525155 0.000000 44 H 4.472557 5.967122 4.508128 0.000000 45 H 4.571884 7.185464 6.066502 1.770686 0.000000 46 H 3.490960 6.390462 6.053700 4.763542 4.408167 47 H 4.893995 6.873590 5.987143 4.914522 4.827099 48 H 3.557204 5.135130 4.549747 4.420179 4.743277 46 47 48 46 H 0.000000 47 H 1.773467 0.000000 48 H 1.772063 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302377 0.0724394 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4789180777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000067 -0.000031 0.000044 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2603. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3152 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 0.000000049 -0.000000082 2 9 -0.000000464 0.000001023 0.000000679 3 9 -0.000000955 0.000000966 0.000001043 4 8 -0.000000932 0.000001467 -0.000000861 5 7 0.000001296 -0.000001752 0.000002392 6 7 -0.000000070 -0.000003213 -0.000002880 7 7 0.000001803 -0.000002897 -0.000001790 8 7 0.000001301 -0.000000848 0.000000498 9 7 0.000000466 -0.000002171 0.000000413 10 6 -0.000001476 0.000004194 0.000003403 11 6 0.000000786 0.000002799 0.000000599 12 6 0.000000181 0.000003028 0.000001159 13 6 0.000001564 -0.000002451 0.000000356 14 6 -0.000000778 0.000000790 -0.000000836 15 6 0.000000193 -0.000000221 -0.000000839 16 6 -0.000001804 0.000000595 -0.000000513 17 6 0.000000600 -0.000000672 0.000000528 18 6 -0.000000980 0.000000174 -0.000000262 19 6 -0.000001903 -0.000000086 -0.000002411 20 6 -0.000000295 -0.000000548 -0.000000691 21 6 -0.000000253 -0.000000669 0.000000243 22 6 -0.000000725 -0.000000852 0.000000247 23 6 0.000000363 -0.000001472 -0.000000451 24 6 0.000000462 -0.000001293 -0.000000106 25 6 -0.000001006 -0.000000112 -0.000000437 26 6 0.000000646 0.000000533 0.000000008 27 6 -0.000001241 0.000000917 0.000000836 28 6 0.000002089 0.000000302 -0.000002180 29 6 -0.000000346 0.000000706 0.000001716 30 6 -0.000000441 0.000001108 0.000000390 31 6 0.000001072 0.000000145 -0.000000755 32 1 0.000000215 -0.000001006 0.000000587 33 1 0.000000341 -0.000000120 0.000000888 34 1 -0.000000456 0.000000146 -0.000000029 35 1 0.000000660 0.000000075 0.000000190 36 1 -0.000000378 -0.000000111 -0.000000280 37 1 -0.000000107 -0.000000666 -0.000000548 38 1 -0.000000246 -0.000001091 -0.000000727 39 1 -0.000000637 -0.000000711 -0.000000555 40 1 -0.000000362 -0.000000433 -0.000000440 41 1 0.000000221 -0.000000015 0.000000252 42 1 0.000000467 0.000001043 0.000000089 43 1 0.000000591 0.000001004 0.000000444 44 1 0.000000528 -0.000000016 0.000001109 45 1 0.000000295 -0.000000233 -0.000000072 46 1 -0.000000346 0.000000506 -0.000000222 47 1 -0.000000256 0.000000927 -0.000000211 48 1 -0.000000272 0.000001160 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004194 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002452 RMS 0.000000490 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.85D-10 DEPred=-3.49D-10 R= 5.30D-01 Trust test= 5.30D-01 RLast= 3.54D-04 DXMaxT set to 1.78D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00285 0.00317 0.00353 0.00789 Eigenvalues --- 0.00967 0.01113 0.01287 0.01570 0.01642 Eigenvalues --- 0.01812 0.01882 0.02036 0.02113 0.02123 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02233 0.02238 0.02244 0.02251 0.02264 Eigenvalues --- 0.02274 0.02297 0.02300 0.02321 0.02329 Eigenvalues --- 0.02418 0.02508 0.02532 0.03198 0.04378 Eigenvalues --- 0.04692 0.04786 0.05074 0.05380 0.05531 Eigenvalues --- 0.05576 0.05610 0.05948 0.06669 0.06853 Eigenvalues --- 0.07043 0.08472 0.08535 0.09539 0.12656 Eigenvalues --- 0.15224 0.15670 0.15922 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16022 Eigenvalues --- 0.16029 0.16095 0.16287 0.16899 0.17383 Eigenvalues --- 0.18829 0.19356 0.20523 0.22024 0.22308 Eigenvalues --- 0.22431 0.22995 0.23331 0.23571 0.23691 Eigenvalues --- 0.23999 0.24349 0.24723 0.24921 0.24998 Eigenvalues --- 0.25003 0.25127 0.25586 0.25859 0.26128 Eigenvalues --- 0.27819 0.28941 0.29537 0.30336 0.30543 Eigenvalues --- 0.31074 0.32887 0.33798 0.34548 0.34685 Eigenvalues --- 0.34709 0.34937 0.35009 0.35060 0.35472 Eigenvalues --- 0.35533 0.35558 0.35579 0.35591 0.35651 Eigenvalues --- 0.35740 0.35923 0.36072 0.36192 0.36371 Eigenvalues --- 0.38303 0.40019 0.40562 0.42294 0.42805 Eigenvalues --- 0.43357 0.43807 0.46069 0.46261 0.46898 Eigenvalues --- 0.46960 0.47152 0.47247 0.47427 0.48055 Eigenvalues --- 0.48427 0.48600 0.49453 0.51747 0.52543 Eigenvalues --- 0.52788 0.53826 0.53985 0.56188 0.60517 Eigenvalues --- 0.65917 0.66389 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.48097078D-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= 2.20065726D-03 Quartic linear search produced a step of -0.31454. Iteration 1 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 -0.00000 0.00000 0.00000 2.56535 R4 2.54233 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04270 -0.00000 -0.00000 -0.00000 -0.00000 2.04270 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93251 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84752 0.00000 -0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78482 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64359 0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64039 -0.00000 -0.00000 -0.00000 -0.00000 2.64039 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04725 -0.00000 -0.00000 -0.00000 -0.00000 2.04725 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00001 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12445 -0.00000 -0.00000 -0.00000 -0.00000 2.12445 A11 2.15171 0.00000 -0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14569 -0.00000 -0.00000 0.00000 -0.00000 2.14569 A14 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85572 0.00000 -0.00000 0.00000 0.00000 1.85572 A18 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A19 1.91602 -0.00000 -0.00000 -0.00000 -0.00000 1.91602 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 0.00000 0.00000 1.91619 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86892 -0.00000 -0.00000 0.00000 0.00000 1.86892 A24 1.91247 0.00000 0.00000 -0.00000 0.00000 1.91247 A25 1.91360 0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 -0.00000 0.00001 0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92300 0.00000 0.00000 -0.00000 -0.00000 1.92300 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93339 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15915 0.00000 -0.00000 0.00001 0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 -0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20668 -0.00000 -0.00000 0.00000 -0.00000 2.20668 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08985 -0.00000 -0.00000 0.00000 -0.00000 2.08985 A55 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A56 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A62 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 0.00000 -0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 0.00000 0.00000 2.08341 A65 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 -0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 -0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 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-0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.815707D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927045 6.670901 2 9 0 -1.997742 10.815094 2.821761 3 9 0 2.359739 9.388032 -0.061921 4 8 0 1.085632 8.421228 4.461238 5 7 0 1.126772 11.192995 5.092097 6 7 0 2.133708 10.914642 5.950831 7 7 0 2.715811 12.606112 4.574866 8 7 0 -0.490486 7.381932 6.489626 9 7 0 3.766019 4.254054 11.994208 10 6 0 3.058721 11.785224 5.601446 11 6 0 1.495563 12.200649 4.282498 12 6 0 -0.102802 10.427993 5.112372 13 6 0 -0.055565 9.191725 4.175590 14 6 0 -1.349475 8.336416 4.371347 15 6 0 -1.363212 7.113829 3.443067 16 6 0 -1.475571 7.878478 5.801374 17 6 0 -2.192675 7.231336 8.033147 18 6 0 -0.873239 7.015052 7.765440 19 6 0 2.983991 4.723187 11.281815 20 6 0 0.122006 6.432873 8.683178 21 6 0 -0.114178 6.374066 10.060772 22 6 0 0.817809 5.812327 10.915237 23 6 0 2.013687 5.303854 10.399547 24 6 0 2.264849 5.364937 9.026432 25 6 0 1.323791 5.925845 8.179848 26 6 0 0.065322 9.651156 2.725984 27 6 0 1.174703 9.300930 1.960737 28 6 0 1.276528 9.742003 0.653130 29 6 0 0.310461 10.530600 0.055141 30 6 0 -0.801518 10.887481 0.807244 31 6 0 -0.900497 10.445490 2.113013 32 1 0 4.012370 11.835283 6.107899 33 1 0 0.851167 12.602888 3.514243 34 1 0 0.925576 7.985643 5.320498 35 1 0 -2.207838 8.969397 4.137415 36 1 0 -2.742833 7.006243 8.933937 37 1 0 -1.027376 6.785414 10.475283 38 1 0 0.628357 5.772707 11.981483 39 1 0 3.192747 4.971156 8.628314 40 1 0 1.513398 5.968304 7.114599 41 1 0 1.952449 8.686502 2.392885 42 1 0 0.429438 10.854608 -0.971497 43 1 0 -1.592423 11.502723 0.395411 44 1 0 -0.928565 11.082696 4.834567 45 1 0 -0.245197 10.104490 6.142790 46 1 0 -0.478085 6.499646 3.616363 47 1 0 -2.251507 6.506133 3.627344 48 1 0 -1.372640 7.422592 2.396464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910680 0.000000 3 F 8.714434 5.416619 0.000000 4 O 4.650608 4.233872 4.797606 0.000000 5 N 5.476888 3.880699 5.598392 2.842950 0.000000 6 N 5.963135 5.183615 6.207641 3.087793 1.352340 7 N 7.660940 5.338417 5.655317 4.492622 2.188486 8 N 2.551572 5.245155 7.420983 2.771036 4.369532 9 N 9.342949 12.664990 13.178983 9.016399 10.136748 10 C 7.242498 5.851121 6.189413 4.063204 2.083890 11 C 6.630834 4.031959 5.247055 3.805787 1.344181 12 C 4.116088 2.997923 5.823996 2.421457 1.448272 13 C 4.044521 2.870580 4.881467 1.406268 2.498597 14 C 2.846561 2.994213 5.875205 2.438241 3.848548 15 C 3.699067 3.806312 5.596186 2.956822 5.055582 16 C 1.735332 4.215978 7.167048 2.941139 4.273322 17 C 1.718774 6.327706 9.534460 4.992161 5.946701 18 C 2.540406 6.335991 8.794927 4.090508 5.348085 19 C 8.188607 11.554285 12.281320 7.987462 9.144413 20 C 3.985331 7.619279 9.498272 4.765177 6.046833 21 C 4.700653 8.699070 10.847726 6.081546 7.032053 22 C 6.073185 9.922669 11.647369 6.966506 7.934482 23 C 6.759171 10.192554 11.235771 6.770732 7.977319 24 C 6.291676 9.293645 9.939439 5.618938 7.123235 25 C 4.977415 7.977871 8.999259 4.484608 6.108673 26 C 5.271425 2.370687 3.620220 2.358996 3.017024 27 C 6.426983 3.619180 2.345856 2.652228 3.658910 28 C 7.589224 4.071280 1.345340 4.035167 4.672497 29 C 7.832702 3.614266 2.349193 4.946113 5.145488 30 C 6.919352 2.344028 3.605183 4.795354 4.708674 31 C 5.605971 1.357526 4.059273 3.681916 3.680153 32 H 8.027223 6.925384 6.840095 4.788848 3.125870 33 H 6.817582 3.433952 5.039845 4.293956 2.133865 34 H 4.129602 4.774439 5.744036 0.976566 3.221762 35 H 2.845341 2.276332 6.218717 3.354444 4.120125 36 H 2.454349 7.240248 10.612945 6.055110 6.874770 37 H 4.424469 8.703812 11.370085 6.580990 7.283256 38 H 6.770436 10.780658 12.692983 7.986104 8.780181 39 H 7.115404 9.736983 9.783806 5.805812 7.448782 40 H 4.918655 7.365320 7.994577 3.638701 5.615816 41 H 6.570634 4.507642 2.585363 2.258279 3.774915 42 H 8.864403 4.503506 2.589255 5.988868 6.112933 43 H 7.354118 2.554269 4.505625 5.761817 5.435882 44 H 4.186228 2.294807 6.136809 3.358538 2.074342 45 H 3.532769 3.821728 6.767381 2.726187 2.042327 46 H 4.196427 4.643688 5.470447 2.617537 5.175025 47 H 3.436265 4.390956 6.571119 3.936936 5.960280 48 H 4.593235 3.475729 4.882342 3.362092 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256811 0.000000 8 N 4.433592 6.421737 0.000000 9 N 9.140585 11.220805 7.629016 0.000000 10 C 1.317434 1.358423 5.724920 9.903848 0.000000 11 C 2.200995 1.318668 5.660021 11.303708 2.087023 12 C 2.437584 3.602457 3.365355 10.022224 3.475125 13 C 3.303458 4.415652 2.969726 10.005793 4.296287 14 C 4.612437 5.899006 2.477096 10.046988 5.730585 15 C 5.741385 6.934303 3.180417 10.373492 6.784837 16 C 4.718847 6.436033 1.300246 8.886051 5.988525 17 C 6.051477 8.058608 2.302734 7.749855 7.363982 18 C 5.247984 7.370278 1.381594 6.857719 6.549634 19 C 8.214408 10.353531 6.488913 1.157220 9.063363 20 C 5.621292 7.855886 2.467293 5.384143 6.838788 21 C 6.523913 8.771682 3.729677 4.825822 7.696331 22 C 7.239512 9.484632 4.874560 3.504902 8.302623 23 C 7.161454 9.367116 5.086922 2.591465 8.131544 24 C 6.346318 8.512017 4.253884 3.506460 7.319894 25 C 5.523819 7.717486 2.875525 4.827909 6.632530 26 C 4.034136 4.378952 4.429820 11.345653 4.667222 27 C 4.409603 4.486971 5.192903 11.526335 4.793329 28 C 5.493220 5.065044 6.538880 12.842710 5.642411 29 C 6.183112 5.524615 7.208205 13.923981 6.315735 30 C 5.922227 5.433256 6.683942 13.784518 6.220271 31 C 4.914809 4.879210 5.358007 12.559788 5.444214 32 H 2.098005 2.150683 6.344586 9.601268 1.080948 33 H 3.229868 2.145187 6.157217 12.251906 3.146154 34 H 3.230470 5.010952 1.933018 8.156670 4.366469 35 H 5.091314 6.136724 3.316962 10.938492 6.148895 36 H 6.924965 8.953034 3.344975 7.700971 8.222054 37 H 6.893015 9.094334 4.065655 5.629525 8.090029 38 H 8.066867 10.291301 5.831116 3.485884 9.097357 39 H 6.604203 8.657393 4.894082 3.488856 7.457305 40 H 5.119121 7.208088 2.530709 5.641235 6.205982 41 H 4.201956 4.550505 4.945010 10.729447 4.595734 42 H 7.129289 6.249593 8.280948 14.926808 7.140221 43 H 6.715101 6.102966 7.438726 14.689731 6.986827 44 H 3.263709 3.958499 4.077596 10.951253 4.120691 45 H 2.520394 4.181396 2.755501 9.195464 3.746170 46 H 5.635902 6.957631 3.005699 9.656262 6.662349 47 H 6.638046 7.923496 3.472877 10.549261 7.743668 48 H 6.092816 6.951959 4.187341 11.338524 6.995815 11 12 13 14 15 11 C 0.000000 12 C 2.527008 0.000000 13 C 3.386894 1.551821 0.000000 14 C 4.799419 2.545192 1.563354 0.000000 15 C 5.895165 3.919042 2.562066 1.535126 0.000000 16 C 5.460383 2.976448 2.526699 1.506845 2.481718 17 C 7.236335 4.808026 4.826087 3.916755 4.665903 18 C 6.680757 4.390957 4.277092 3.673236 4.351176 19 C 10.349797 8.951823 8.927775 8.921262 9.276816 20 C 7.383758 5.363038 5.287831 4.937674 5.488929 21 C 8.362344 6.396962 6.525183 6.143804 6.775054 22 C 9.233810 7.471622 7.589859 7.341025 7.892027 23 C 9.233229 7.660975 7.624630 7.539661 7.941792 24 C 8.356056 6.823502 6.599947 6.600216 6.884433 25 C 7.388640 5.631511 5.348147 5.240409 5.573902 26 C 3.311833 2.515271 1.525467 2.537206 2.998824 27 C 3.728525 3.582609 2.535953 3.621160 3.663567 28 C 4.389217 4.717835 3.805916 4.764106 4.653952 29 C 4.697241 5.075125 4.347949 5.118541 5.094462 30 C 4.367881 4.385597 3.844189 4.417128 4.637188 31 C 3.678091 3.103671 2.557354 3.122474 3.617058 32 H 3.130480 4.461635 5.222099 6.633782 7.634811 33 H 1.080397 2.862559 3.591041 4.876498 5.919317 34 H 4.378197 2.658186 1.930826 2.489938 3.085994 35 H 4.917034 2.740295 2.164063 1.091868 2.153751 36 H 8.159763 5.769098 5.885542 4.952578 5.662559 37 H 8.604684 6.548591 6.813288 6.306139 7.047887 38 H 10.067018 8.330124 8.549234 8.270344 8.869583 39 H 8.604192 7.280079 6.942009 7.076618 7.227351 40 H 6.845673 5.148771 4.635716 4.618380 4.802839 41 H 4.016044 3.827852 2.732289 3.865174 3.817039 42 H 5.527469 6.121988 5.430738 6.168615 6.057673 43 H 5.013203 5.061989 4.689605 5.088476 5.348190 44 H 2.725984 1.089815 2.184526 2.816699 4.228132 45 H 3.299214 1.089354 2.176920 2.735603 4.181210 46 H 6.069634 4.220283 2.781825 2.168651 1.091193 47 H 6.848158 4.712029 3.512142 2.171898 1.091935 48 H 5.883327 4.245123 2.833691 2.176183 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431840 0.000000 18 C 2.228421 1.363583 0.000000 19 C 7.738139 6.606249 5.700506 0.000000 20 C 3.598170 2.533345 1.473666 4.226925 0.000000 21 C 4.717957 3.027594 2.501118 3.716853 1.398930 22 C 5.973288 4.402618 3.771925 2.452132 2.418947 23 C 6.320349 5.196972 4.266271 1.434246 2.792680 24 C 5.541628 4.933517 3.763055 2.452704 2.418695 25 C 4.160089 3.753847 2.486976 3.718179 1.398108 26 C 3.869724 6.254603 5.764205 10.295910 6.771169 27 C 4.878300 7.245455 6.566115 10.540956 7.384114 28 C 6.127902 8.532495 7.914714 11.877411 8.761560 29 C 6.575930 8.988850 8.556222 12.919444 9.553529 30 C 5.869393 8.216836 7.963500 12.729700 9.095426 31 C 4.530371 6.859191 6.612002 11.484813 7.766188 32 H 6.772574 7.962757 7.060541 8.854879 7.138139 33 H 5.741492 7.651082 7.229811 11.268266 8.081996 34 H 2.451170 4.201302 3.186773 7.100562 3.790044 35 H 2.120159 4.265889 4.331648 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597074 2.932394 37 H 4.820903 2.742408 2.723921 4.581958 2.158010 38 H 6.859631 5.067069 4.644700 2.672085 3.401621 39 H 6.183632 5.870725 4.631880 2.673226 3.401334 40 H 3.782494 4.021686 2.686133 4.591149 2.147612 41 H 4.901226 7.149274 6.296237 9.786982 6.927998 42 H 7.639253 10.054213 9.631886 13.937853 10.623513 43 H 6.509473 8.771548 8.658737 13.616882 9.865583 44 H 3.391304 5.163513 5.013861 9.865012 6.126693 45 H 2.566226 3.952358 3.545709 8.111452 4.479864 46 H 2.769554 4.794077 4.199599 8.596566 5.102665 47 H 2.685482 4.465476 4.391180 9.443531 5.585732 48 H 3.436835 5.699230 5.407530 10.257509 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783518 2.421088 1.397232 0.000000 25 C 2.409675 2.784109 2.406220 1.384527 0.000000 26 C 8.035587 9.075611 9.032095 7.931283 6.723565 27 C 8.708520 9.616693 9.375181 8.161158 7.077482 28 C 10.088647 10.998346 10.734673 9.499878 8.439003 29 C 10.842959 11.851633 11.714375 10.535074 9.393693 30 C 10.318485 11.425889 11.450526 10.366107 9.137290 31 C 8.964467 10.094450 10.178189 9.144769 7.885501 32 H 7.904334 8.342165 8.066755 7.310065 6.814902 33 H 9.087748 10.044280 10.101226 9.207099 8.159298 34 H 5.113557 6.003001 5.845743 4.732410 3.546438 35 H 6.797449 8.066009 8.394746 7.543179 6.170646 36 H 2.929032 4.246075 5.260287 5.270609 4.274733 37 H 1.083954 2.131939 3.383611 3.867256 3.396450 38 H 2.145256 1.083670 2.154411 3.402456 3.867753 39 H 3.867279 3.402634 2.153633 1.083769 2.146054 40 H 3.390218 3.866914 3.388608 2.140990 1.082824 41 H 8.271324 9.065251 8.692105 7.425250 6.442466 42 H 11.919805 12.917813 12.752308 11.552655 10.432626 43 H 11.041175 12.200679 12.309051 11.271446 10.010161 44 H 7.081500 8.234146 8.545225 7.775758 6.546536 45 H 5.411452 6.506066 6.802106 6.089261 4.906364 46 H 6.455898 7.444818 7.324646 6.170908 4.939778 47 H 6.780459 7.938228 8.093213 7.130916 5.817627 48 H 7.837394 8.942064 8.944585 7.837203 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402498 1.383745 0.000000 29 C 2.822573 2.426994 1.383027 0.000000 30 C 2.441613 2.784447 2.377845 1.389072 0.000000 31 C 1.392661 2.374797 2.713962 2.389247 1.382095 32 H 5.637992 5.627989 6.451447 7.214029 7.222797 33 H 3.154620 3.663466 4.068361 4.068430 3.605806 34 H 3.200856 3.616634 4.999229 5.880405 5.636754 35 H 2.761194 4.036016 4.987782 5.044220 4.092289 36 H 7.308897 8.320948 9.602676 10.028794 9.212809 37 H 8.334153 9.147375 10.513044 11.153277 10.504711 38 H 10.051052 10.637772 12.021107 12.844308 12.372109 39 H 8.156022 8.202196 9.488753 10.616699 10.588966 40 H 5.909338 6.146820 7.486487 8.491028 8.327057 41 H 2.145404 1.081277 2.144225 3.400275 3.865605 42 H 3.905412 3.401079 2.143564 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163741 1.083355 44 H 2.735551 3.982126 4.913686 4.968189 4.034053 45 H 3.460708 4.489031 5.708188 6.127789 5.421312 46 H 3.319651 3.649657 4.729936 5.436239 5.220044 47 H 4.008905 4.725186 5.635941 5.959920 5.408478 48 H 2.672605 3.194834 3.928991 4.239615 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482816 0.000000 33 H 3.112257 4.160466 0.000000 34 H 4.435465 4.996801 4.958533 0.000000 35 H 2.825986 7.126507 4.790420 3.490809 0.000000 36 H 7.857965 8.771481 8.579764 5.241506 5.210260 37 H 9.129065 8.365062 9.264341 5.641488 6.806750 38 H 11.025380 9.094249 10.880955 7.025250 8.932650 39 H 9.443099 7.358023 9.480509 5.016855 8.082105 40 H 7.133579 6.455985 7.577521 2.762967 5.631854 41 H 3.363282 5.287667 4.219993 3.180659 4.520111 42 H 3.383830 7.994810 4.832825 6.932988 6.050639 43 H 2.132290 8.009796 4.112008 6.554896 4.560600 44 H 2.795295 5.157577 2.687319 3.642212 2.566826 45 H 4.096926 4.596057 3.788571 2.556636 3.026867 46 H 4.243604 7.405469 6.247152 2.661303 3.059936 47 H 4.431360 8.590061 6.841769 3.892246 2.515899 48 H 3.072649 7.889545 5.747192 3.761489 2.474080 36 37 38 39 40 36 H 0.000000 37 H 2.316745 0.000000 38 H 4.708936 2.456759 0.000000 39 H 6.282204 4.950986 4.296780 0.000000 40 H 4.743712 4.291550 4.950567 2.471002 0.000000 41 H 8.225223 8.821488 10.108641 7.363607 5.465890 42 H 11.090123 12.235581 13.915639 11.593415 9.509779 43 H 9.718446 11.143434 13.114954 11.547290 9.242478 44 H 6.059197 7.091832 9.038717 8.290274 6.108906 45 H 4.860845 5.513490 7.322416 6.659460 4.598381 46 H 5.801923 6.886812 8.469232 6.397730 4.060294 47 H 5.352704 6.962096 8.866971 7.550216 5.159915 48 H 6.692482 8.111259 9.929688 8.104829 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525156 0.000000 44 H 4.472560 5.967124 4.508130 0.000000 45 H 4.571884 7.185464 6.066502 1.770685 0.000000 46 H 3.490950 6.390443 6.053681 4.763539 4.408172 47 H 4.893991 6.873575 5.987127 4.914519 4.827103 48 H 3.557204 5.135113 4.549723 4.420171 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772064 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302379 0.0724395 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783515817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000026 -0.000020 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000000192 -0.000000448 2 9 -0.000000375 0.000000995 0.000000332 3 9 -0.000000808 0.000000880 0.000000833 4 8 -0.000000597 0.000001276 -0.000000824 5 7 0.000001567 -0.000001900 0.000000886 6 7 -0.000001602 0.000000806 0.000000461 7 7 -0.000000154 0.000000434 0.000001911 8 7 0.000001142 -0.000000514 0.000000551 9 7 -0.000000002 -0.000001820 -0.000000146 10 6 0.000001668 -0.000000756 -0.000000794 11 6 0.000001205 0.000000963 -0.000000406 12 6 -0.000000120 0.000001849 0.000000969 13 6 0.000000931 -0.000001462 0.000000237 14 6 -0.000000823 0.000000279 -0.000000418 15 6 0.000000101 -0.000000193 -0.000000677 16 6 -0.000001477 0.000001110 -0.000000110 17 6 0.000000347 -0.000000328 -0.000000018 18 6 -0.000000468 0.000000009 -0.000000777 19 6 -0.000001146 -0.000000681 -0.000001453 20 6 -0.000000117 -0.000000623 -0.000000530 21 6 -0.000000148 -0.000000654 0.000000254 22 6 -0.000000731 -0.000000753 -0.000000071 23 6 0.000000006 -0.000001203 -0.000000751 24 6 0.000000205 -0.000001152 -0.000000289 25 6 -0.000000672 -0.000000453 -0.000000425 26 6 0.000000577 0.000000259 0.000000232 27 6 -0.000000903 0.000000799 0.000000875 28 6 0.000001762 0.000000425 -0.000001440 29 6 -0.000000209 0.000000672 0.000001208 30 6 -0.000000296 0.000001099 0.000000495 31 6 0.000000868 0.000000611 -0.000000362 32 1 0.000000279 -0.000000724 0.000000631 33 1 0.000000333 -0.000000147 0.000000714 34 1 -0.000000195 -0.000000118 0.000000113 35 1 0.000000264 0.000000120 0.000000393 36 1 -0.000000296 -0.000000150 -0.000000387 37 1 -0.000000127 -0.000000646 -0.000000418 38 1 -0.000000277 -0.000001099 -0.000000562 39 1 -0.000000511 -0.000000795 -0.000000599 40 1 -0.000000321 -0.000000444 -0.000000389 41 1 0.000000217 0.000000025 0.000000181 42 1 0.000000351 0.000001032 0.000000199 43 1 0.000000529 0.000001022 0.000000378 44 1 0.000000579 0.000000064 0.000000931 45 1 0.000000277 -0.000000350 0.000000044 46 1 -0.000000389 0.000000400 -0.000000290 47 1 -0.000000271 0.000000746 -0.000000310 48 1 -0.000000262 0.000000896 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001359 RMS 0.000000308 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.16D-10 DEPred=-1.82D-10 R= 6.41D-01 Trust test= 6.41D-01 RLast= 1.68D-04 DXMaxT set to 1.78D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00283 0.00332 0.00352 0.00788 Eigenvalues --- 0.00967 0.01112 0.01292 0.01544 0.01643 Eigenvalues --- 0.01812 0.01881 0.02028 0.02113 0.02123 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02234 0.02237 0.02243 0.02254 0.02264 Eigenvalues --- 0.02275 0.02296 0.02300 0.02318 0.02329 Eigenvalues --- 0.02421 0.02508 0.02533 0.03231 0.04372 Eigenvalues --- 0.04677 0.04918 0.05136 0.05400 0.05541 Eigenvalues --- 0.05612 0.05950 0.06623 0.06672 0.06945 Eigenvalues --- 0.07457 0.08465 0.08566 0.09523 0.12609 Eigenvalues --- 0.15266 0.15653 0.15924 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16020 Eigenvalues --- 0.16031 0.16087 0.16328 0.16918 0.17322 Eigenvalues --- 0.18907 0.19361 0.20519 0.22023 0.22295 Eigenvalues --- 0.22318 0.22978 0.23304 0.23485 0.23683 Eigenvalues --- 0.24058 0.24371 0.24717 0.24893 0.24997 Eigenvalues --- 0.25003 0.25142 0.25630 0.25860 0.26322 Eigenvalues --- 0.27426 0.28922 0.29613 0.30260 0.30576 Eigenvalues --- 0.31750 0.32963 0.33830 0.34543 0.34701 Eigenvalues --- 0.34709 0.34942 0.34983 0.35050 0.35468 Eigenvalues --- 0.35532 0.35562 0.35585 0.35599 0.35646 Eigenvalues --- 0.35744 0.35929 0.36074 0.36235 0.36517 Eigenvalues --- 0.38206 0.40287 0.40487 0.42311 0.42792 Eigenvalues --- 0.43292 0.43640 0.46082 0.46306 0.46827 Eigenvalues --- 0.46986 0.47208 0.47317 0.47588 0.47841 Eigenvalues --- 0.48409 0.48650 0.49610 0.51373 0.52544 Eigenvalues --- 0.52695 0.53450 0.53973 0.56087 0.60244 Eigenvalues --- 0.65519 0.66556 1.30622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.55556249D-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= 2.42418385D-03 Quartic linear search produced a step of -0.29090. Iteration 1 RMS(Cart)= 0.00004291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 -0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54013 0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 -0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04270 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 -0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 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1.86514 -0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 -0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14569 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 -0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92599 0.00000 -0.00000 0.00001 0.00001 1.92600 A19 1.91602 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 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1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 -0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15915 A42 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 0.00000 -0.00000 0.00000 0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20668 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08985 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 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0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 -0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.062146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927030 6.670896 2 9 0 -1.997758 10.815086 2.821745 3 9 0 2.359749 9.388046 -0.061909 4 8 0 1.085630 8.421246 4.461240 5 7 0 1.126762 11.192995 5.092109 6 7 0 2.133668 10.914665 5.950883 7 7 0 2.715818 12.606100 4.574896 8 7 0 -0.490484 7.381932 6.489619 9 7 0 3.766023 4.254053 11.994199 10 6 0 3.058696 11.785233 5.601504 11 6 0 1.495580 12.200629 4.282496 12 6 0 -0.102817 10.427999 5.112372 13 6 0 -0.055573 9.191731 4.175589 14 6 0 -1.349477 8.336412 4.371342 15 6 0 -1.363201 7.113824 3.443061 16 6 0 -1.475573 7.878474 5.801368 17 6 0 -2.192672 7.231324 8.033141 18 6 0 -0.873235 7.015050 7.765432 19 6 0 2.983997 4.723187 11.281805 20 6 0 0.122013 6.432872 8.683170 21 6 0 -0.114139 6.374136 10.060773 22 6 0 0.817848 5.812397 10.915238 23 6 0 2.013693 5.303854 10.399537 24 6 0 2.264823 5.364867 9.026413 25 6 0 1.323765 5.925776 8.179829 26 6 0 0.065316 9.651163 2.725983 27 6 0 1.174703 9.300941 1.960742 28 6 0 1.276532 9.742012 0.653134 29 6 0 0.310463 10.530603 0.055140 30 6 0 -0.801523 10.887479 0.807236 31 6 0 -0.900506 10.445489 2.113005 32 1 0 4.012329 11.835302 6.107988 33 1 0 0.851209 12.602848 3.514210 34 1 0 0.925573 7.985652 5.320496 35 1 0 -2.207845 8.969385 4.137408 36 1 0 -2.742827 7.006224 8.933930 37 1 0 -1.027309 6.785541 10.475288 38 1 0 0.628424 5.772831 11.981490 39 1 0 3.192695 4.971034 8.628288 40 1 0 1.513344 5.968183 7.114574 41 1 0 1.952449 8.686519 2.392896 42 1 0 0.429443 10.854610 -0.971498 43 1 0 -1.592429 11.502714 0.395397 44 1 0 -0.928577 11.082705 4.834568 45 1 0 -0.245216 10.104492 6.142789 46 1 0 -0.478072 6.499647 3.616361 47 1 0 -2.251495 6.506124 3.627333 48 1 0 -1.372627 7.422589 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910689 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797600 0.000000 5 N 5.476885 3.880720 5.598393 2.842936 0.000000 6 N 5.963113 5.183637 6.207685 3.087809 1.352339 7 N 7.660938 5.338451 5.655318 4.492598 2.188486 8 N 2.551573 5.245161 7.420973 2.771034 4.369522 9 N 9.342945 12.665000 13.178969 9.016400 10.136738 10 C 7.242482 5.851151 6.189450 4.063202 2.083890 11 C 6.630841 4.031988 5.247025 3.805752 1.344182 12 C 4.116090 2.997934 5.823995 2.421454 1.448272 13 C 4.044520 2.870585 4.881466 1.406267 2.498596 14 C 2.846561 2.994218 5.875203 2.438242 3.848549 15 C 3.699070 3.806315 5.596183 2.956825 5.055582 16 C 1.735331 4.215984 7.167044 2.941140 4.273318 17 C 1.718774 6.327715 9.534454 4.992159 5.946692 18 C 2.540405 6.335997 8.794917 4.090504 5.348071 19 C 8.188603 11.554294 12.281305 7.987461 9.144401 20 C 3.985330 7.619286 9.498259 4.765174 6.046818 21 C 4.700655 8.699056 10.847694 6.081519 7.031988 22 C 6.073185 9.922659 11.647338 6.966483 7.934424 23 C 6.759168 10.192563 11.235757 6.770731 7.977306 24 C 6.291673 9.293674 9.939446 5.618964 7.123272 25 C 4.977410 7.977902 8.999268 4.484638 6.108716 26 C 5.271426 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652223 3.658910 28 C 7.589225 4.071282 1.345339 4.035163 4.672503 29 C 7.832705 3.614266 2.349193 4.946108 5.145499 30 C 6.919358 2.344028 3.605183 4.795352 4.708690 31 C 5.605976 1.357526 4.059273 3.681915 3.680169 32 H 8.027197 6.925415 6.840155 4.788855 3.125870 33 H 6.817601 3.433979 5.039769 4.293905 2.133865 34 H 4.129599 4.774444 5.744028 0.976566 3.221752 35 H 2.845342 2.276338 6.218718 3.354445 4.120133 36 H 2.454350 7.240259 10.612939 6.055107 6.874762 37 H 4.424471 8.703776 11.370036 6.580943 7.283151 38 H 6.770439 10.780635 12.692941 7.986069 8.780096 39 H 7.115399 9.737026 9.783830 5.805857 7.448855 40 H 4.918647 7.365370 7.994609 3.638768 5.615912 41 H 6.570627 4.507643 2.585364 2.258272 3.774908 42 H 8.864407 4.503506 2.589255 5.988864 6.112945 43 H 7.354128 2.554269 4.505625 5.761816 5.435902 44 H 4.186237 2.294825 6.136811 3.358537 2.074346 45 H 3.532765 3.821737 6.767379 2.726183 2.042325 46 H 4.196427 4.643692 5.470443 2.617542 5.175021 47 H 3.436270 4.390958 6.571115 3.936939 5.960281 48 H 4.593239 3.475729 4.882338 3.362092 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433578 6.421718 0.000000 9 N 9.140569 11.220769 7.629016 0.000000 10 C 1.317434 1.358423 5.724901 9.903814 0.000000 11 C 2.200994 1.318668 5.660007 11.303687 2.087024 12 C 2.437582 3.602458 3.365356 10.022228 3.475125 13 C 3.303475 4.415650 2.969723 10.005794 4.296296 14 C 4.612444 5.899008 2.477095 10.046987 5.730590 15 C 5.741399 6.934302 3.180414 10.373485 6.784845 16 C 4.718838 6.436026 1.300247 8.886051 5.988515 17 C 6.051447 8.058594 2.302734 7.749850 7.363953 18 C 5.247957 7.370255 1.381593 6.857717 6.549604 19 C 8.214389 10.353495 6.488912 1.157220 9.063327 20 C 5.621264 7.855856 2.467293 5.384141 6.838753 21 C 6.523820 8.771595 3.729669 4.825821 7.696228 22 C 7.239429 9.484546 4.874554 3.504901 8.302526 23 C 7.161432 9.367081 5.086921 2.591465 8.131508 24 C 6.346364 8.512041 4.253891 3.506460 7.319927 25 C 5.523871 7.717518 2.875534 4.827909 6.632570 26 C 4.034167 4.378960 4.429817 11.345654 4.667248 27 C 4.409642 4.486971 5.192896 11.526329 4.793359 28 C 5.493264 5.065053 6.538874 12.842702 5.642449 29 C 6.183152 5.524637 7.208201 13.923975 6.315777 30 C 5.922263 5.433287 6.683942 13.784518 6.220311 31 C 4.914839 4.879236 5.358008 12.559791 5.444246 32 H 2.098004 2.150684 6.344562 9.601223 1.080948 33 H 3.229867 2.145188 6.157204 12.251886 3.146155 34 H 3.230480 5.010932 1.933014 8.156672 4.366463 35 H 5.091320 6.136737 3.316961 10.938493 6.148905 36 H 6.924931 8.953021 3.344975 7.700963 8.222022 37 H 6.892871 9.094203 4.065639 5.629525 8.089878 38 H 8.066749 10.291181 5.831108 3.485882 9.097221 39 H 6.604301 8.657461 4.894093 3.488857 7.457392 40 H 5.119244 7.208179 2.530727 5.641236 6.206091 41 H 4.201993 4.550491 4.944998 10.729436 4.595757 42 H 7.129331 6.249617 8.280944 14.926802 7.140266 43 H 6.715134 6.103004 7.438728 14.689735 6.986869 44 H 3.263700 3.958507 4.077602 10.951259 4.120690 45 H 2.520376 4.181394 2.755500 9.195470 3.746160 46 H 5.635918 6.957621 3.005693 9.656252 6.662353 47 H 6.638055 7.923495 3.472877 10.549255 7.743673 48 H 6.092835 6.951961 4.187337 11.338517 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527010 0.000000 13 C 3.386882 1.551823 0.000000 14 C 4.799418 2.545197 1.563355 0.000000 15 C 5.895156 3.919047 2.562067 1.535127 0.000000 16 C 5.460380 2.976450 2.526698 1.506845 2.481719 17 C 7.236333 4.808026 4.826085 3.916755 4.665904 18 C 6.680745 4.390956 4.277088 3.673235 4.351174 19 C 10.349775 8.951826 8.927775 8.921261 9.276809 20 C 7.383741 5.363039 5.287828 4.937673 5.488925 21 C 8.362278 6.396921 6.525156 6.143795 6.775058 22 C 9.233747 7.471590 7.589837 7.341017 7.892029 23 C 9.233208 7.660978 7.624629 7.539659 7.941786 24 C 8.356083 6.823543 6.599971 6.600223 6.884420 25 C 7.388674 5.631557 5.348175 5.240416 5.573887 26 C 3.311823 2.515273 1.525467 2.537206 2.998825 27 C 3.728498 3.582609 2.535951 3.621159 3.663565 28 C 4.389197 4.717837 3.805916 4.764106 4.653951 29 C 4.697237 5.075128 4.347949 5.118542 5.094461 30 C 4.367892 4.385603 3.844191 4.417131 4.637189 31 C 3.678102 3.103678 2.557356 3.122477 3.617060 32 H 3.130480 4.461633 5.222112 6.633787 7.634823 33 H 1.080397 2.862561 3.591016 4.876491 5.919295 34 H 4.378171 2.658188 1.930825 2.489936 3.085990 35 H 4.917046 2.740302 2.164064 1.091867 2.153752 36 H 8.159765 5.769099 5.885540 4.952578 5.662560 37 H 8.604581 6.548515 6.813240 6.306121 7.047894 38 H 10.066929 8.330071 8.549201 8.270333 8.869589 39 H 8.604252 7.280146 6.942050 7.076630 7.227332 40 H 6.845755 5.148858 4.635773 4.618396 4.802813 41 H 4.016004 3.827848 2.732285 3.865170 3.817034 42 H 5.527466 6.121992 5.430738 6.168616 6.057672 43 H 5.013225 5.061997 4.689608 5.088480 5.348192 44 H 2.726000 1.089814 2.184531 2.816711 4.228144 45 H 3.299220 1.089354 2.176918 2.735603 4.181209 46 H 6.069616 4.220287 2.781827 2.168652 1.091193 47 H 6.848153 4.712034 3.512142 2.171898 1.091935 48 H 5.883317 4.245126 2.833690 2.176183 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606245 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501117 3.716853 1.398931 22 C 5.973284 4.402621 3.771924 2.452132 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541633 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295909 6.771166 27 C 4.878297 7.245450 6.566107 10.540948 7.384105 28 C 6.127901 8.532492 7.914708 11.877402 8.761552 29 C 6.575929 8.988849 8.556217 12.919437 9.553524 30 C 5.869396 8.216840 7.963500 12.729699 9.095426 31 C 4.530374 6.859195 6.612003 11.484815 7.766190 32 H 6.772560 7.962717 7.060502 8.854831 7.138093 33 H 5.741491 7.651092 7.229805 11.268246 8.081984 34 H 2.451168 4.201297 3.186768 7.100562 3.790041 35 H 2.120159 4.265890 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204731 6.597066 2.932391 37 H 4.820889 2.742422 2.723919 4.581959 2.158009 38 H 6.859625 5.067075 4.644700 2.672084 3.401621 39 H 6.183640 5.870715 4.631879 2.673225 3.401334 40 H 3.782505 4.021672 2.686132 4.591149 2.147611 41 H 4.901219 7.149264 6.296224 9.786970 6.927984 42 H 7.639253 10.054213 9.631881 13.937845 10.623507 43 H 6.509478 8.771556 8.658741 13.616884 9.865586 44 H 3.391313 5.163519 5.013865 9.865017 6.126697 45 H 2.566223 3.952354 3.545706 8.111457 4.479864 46 H 2.769554 4.794074 4.199593 8.596555 5.102658 47 H 2.685484 4.465480 4.391180 9.443525 5.585731 48 H 3.436835 5.699231 5.407527 10.257500 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035562 9.075590 9.032093 7.931304 6.723588 27 C 8.708490 9.616667 9.375172 8.161173 7.077499 28 C 10.088618 10.998320 10.734664 9.499890 8.439018 29 C 10.842933 11.851609 11.714369 10.535088 9.393709 30 C 10.318464 11.425871 11.450526 10.366127 9.137312 31 C 8.964446 10.094433 10.178191 9.144793 7.885527 32 H 7.904213 8.342047 8.066706 7.310096 6.814939 33 H 9.087697 10.044229 10.101208 9.207119 8.159326 34 H 5.113532 6.002981 5.845742 4.732433 3.546467 35 H 6.797439 8.066001 8.394746 7.543188 6.170655 36 H 2.929047 4.246082 5.260281 5.270594 4.274717 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146054 40 H 3.390220 3.866915 3.388608 2.140991 1.082824 41 H 8.271289 9.065219 8.692092 7.425260 6.442479 42 H 11.919779 12.917789 12.752301 11.552668 10.432641 43 H 11.041157 12.200664 12.309053 11.271468 10.010185 44 H 7.081465 8.234117 8.545229 7.775798 6.546581 45 H 5.411408 6.506032 6.802109 6.089304 4.906414 46 H 6.455900 7.444819 7.324636 6.170888 4.939755 47 H 6.780476 7.938241 8.093208 7.130894 5.817602 48 H 7.837395 8.942063 8.944577 7.837191 6.554262 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822572 2.426994 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713963 2.389246 1.382095 32 H 5.638026 5.628033 6.451502 7.214085 7.222847 33 H 3.154580 3.663400 4.068297 4.068387 3.605791 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761196 4.036017 4.987785 5.044223 4.092294 36 H 7.308897 8.320944 9.602675 10.028795 9.212814 37 H 8.334108 9.147327 10.512997 11.153233 10.504671 38 H 10.051019 10.637734 12.021069 12.844272 12.372079 39 H 8.156060 8.202229 9.488782 10.616729 10.589001 40 H 5.909387 6.146864 7.486526 8.491066 8.327100 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968196 4.034063 45 H 3.460708 4.489028 5.708189 6.127790 5.421316 46 H 3.319653 3.649656 4.729935 5.436239 5.220045 47 H 4.008904 4.725183 5.635939 5.959918 5.408478 48 H 2.672603 3.194831 3.928989 4.239613 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482855 0.000000 33 H 3.112247 4.160467 0.000000 34 H 4.435466 4.996800 4.958498 0.000000 35 H 2.825991 7.126516 4.790432 3.490807 0.000000 36 H 7.857971 8.771435 8.579781 5.241501 5.210262 37 H 9.129024 8.364887 9.264259 5.641444 6.806729 38 H 11.025351 9.094086 10.880882 7.025220 8.932637 39 H 9.443138 7.358118 9.480556 5.016897 8.082119 40 H 7.133626 6.456100 7.577586 2.763036 5.631872 41 H 3.363282 5.287707 4.219918 3.180649 4.520109 42 H 3.383830 7.994871 4.832785 6.932983 6.050643 43 H 2.132290 8.009845 4.112014 6.554896 4.560608 44 H 2.795307 5.157572 2.687344 3.642216 2.566843 45 H 4.096930 4.596042 3.788583 2.556637 3.026868 46 H 4.243607 7.405480 6.247119 2.661298 3.059937 47 H 4.431361 8.590068 6.841755 3.892244 2.515897 48 H 3.072649 7.889565 5.747165 3.761483 2.474080 36 37 38 39 40 36 H 0.000000 37 H 2.316784 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821436 10.108598 7.363637 5.465931 42 H 11.090125 12.235537 13.915602 11.593443 9.509814 43 H 9.718456 11.143397 13.114927 11.547327 9.242521 44 H 6.059205 7.091762 9.038667 8.290339 6.108988 45 H 4.860842 5.513406 7.322361 6.659529 4.598472 46 H 5.801920 6.886819 8.469238 6.397703 4.060257 47 H 5.352707 6.962125 8.866995 7.550182 5.159868 48 H 6.692483 8.111261 9.929690 8.104812 5.718806 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525155 0.000000 44 H 4.472559 5.967132 4.508143 0.000000 45 H 4.571878 7.185466 6.066508 1.770685 0.000000 46 H 3.490947 6.390441 6.053684 4.763550 4.408170 47 H 4.893986 6.873573 5.987128 4.914532 4.827103 48 H 3.557199 5.135111 4.549724 4.420182 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781136853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000043 0.000011 -0.000019 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2849 2394. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 1506. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000261 -0.000000213 2 9 0.000000145 0.000000778 0.000000463 3 9 -0.000000188 0.000000716 0.000000360 4 8 -0.000000246 0.000000354 -0.000000262 5 7 0.000000900 -0.000000654 0.000000590 6 7 -0.000000290 -0.000000101 0.000000090 7 7 0.000000418 -0.000000088 0.000000842 8 7 0.000000140 -0.000000226 0.000000061 9 7 -0.000000314 -0.000001571 -0.000000531 10 6 0.000000597 -0.000000335 0.000000445 11 6 0.000000610 0.000000520 0.000000411 12 6 0.000000003 0.000000539 0.000000513 13 6 0.000000373 -0.000000238 -0.000000094 14 6 -0.000000387 0.000000296 -0.000000165 15 6 0.000000072 0.000000325 -0.000000362 16 6 -0.000000316 0.000000406 -0.000000179 17 6 0.000000078 -0.000000196 -0.000000171 18 6 -0.000000198 -0.000000169 -0.000000279 19 6 -0.000000650 -0.000001096 -0.000000823 20 6 -0.000000094 -0.000000543 -0.000000504 21 6 -0.000000185 -0.000000758 -0.000000243 22 6 -0.000000349 -0.000000906 -0.000000340 23 6 -0.000000252 -0.000001047 -0.000000705 24 6 -0.000000110 -0.000000981 -0.000000226 25 6 -0.000000675 -0.000000316 -0.000000340 26 6 0.000000073 0.000000450 0.000000278 27 6 -0.000000251 0.000000641 0.000000357 28 6 0.000000664 0.000000570 -0.000000300 29 6 0.000000073 0.000000798 0.000000619 30 6 0.000000067 0.000000955 0.000000396 31 6 0.000000488 0.000000589 0.000000249 32 1 0.000000381 -0.000000607 0.000000530 33 1 0.000000376 0.000000091 0.000000665 34 1 -0.000000069 -0.000000059 0.000000088 35 1 0.000000128 0.000000440 0.000000163 36 1 -0.000000246 -0.000000139 -0.000000297 37 1 -0.000000196 -0.000000678 -0.000000328 38 1 -0.000000271 -0.000001120 -0.000000520 39 1 -0.000000485 -0.000000789 -0.000000564 40 1 -0.000000317 -0.000000401 -0.000000426 41 1 0.000000085 0.000000196 0.000000010 42 1 0.000000272 0.000001031 0.000000302 43 1 0.000000431 0.000001035 0.000000424 44 1 0.000000350 0.000000266 0.000000451 45 1 0.000000260 -0.000000094 0.000000217 46 1 -0.000000362 0.000000401 -0.000000335 47 1 -0.000000333 0.000000638 -0.000000283 48 1 -0.000000206 0.000000816 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001571 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000098 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -8.91D-11 DEPred=-8.06D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.75D-04 DXMaxT set to 1.78D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00270 0.00312 0.00349 0.00791 Eigenvalues --- 0.00967 0.01109 0.01281 0.01455 0.01647 Eigenvalues --- 0.01812 0.01882 0.02034 0.02115 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02235 0.02236 0.02243 0.02256 0.02264 Eigenvalues --- 0.02276 0.02294 0.02301 0.02308 0.02326 Eigenvalues --- 0.02425 0.02506 0.02533 0.03224 0.04379 Eigenvalues --- 0.04655 0.04893 0.05132 0.05447 0.05548 Eigenvalues --- 0.05618 0.05951 0.06585 0.06671 0.06953 Eigenvalues --- 0.07463 0.08467 0.08540 0.09561 0.12622 Eigenvalues --- 0.15510 0.15571 0.15880 0.15928 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16033 0.16057 0.16221 0.16935 0.17331 Eigenvalues --- 0.18986 0.19304 0.20852 0.21937 0.22040 Eigenvalues --- 0.22337 0.22961 0.23281 0.23373 0.23696 Eigenvalues --- 0.24068 0.24379 0.24728 0.24835 0.24996 Eigenvalues --- 0.25003 0.25206 0.25643 0.25857 0.26290 Eigenvalues --- 0.27364 0.28997 0.29628 0.30231 0.30774 Eigenvalues --- 0.32215 0.33005 0.33818 0.34573 0.34691 Eigenvalues --- 0.34722 0.34864 0.34966 0.35067 0.35474 Eigenvalues --- 0.35533 0.35566 0.35588 0.35606 0.35635 Eigenvalues --- 0.35760 0.35952 0.36050 0.36232 0.36457 Eigenvalues --- 0.38266 0.40366 0.40433 0.42332 0.42742 Eigenvalues --- 0.43246 0.43558 0.45806 0.46092 0.46724 Eigenvalues --- 0.46984 0.47249 0.47271 0.47569 0.47772 Eigenvalues --- 0.48288 0.48638 0.49909 0.51109 0.52544 Eigenvalues --- 0.52603 0.53184 0.53975 0.55806 0.59969 Eigenvalues --- 0.64774 0.66609 1.30266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.00616402D-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= 2.50606013D-03 Quartic linear search produced a step of -0.07951. Iteration 1 RMS(Cart)= 0.00003713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 -0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 -0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 -0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64039 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 0.00000 -0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 -0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 -0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 -0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 -0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92300 0.00000 -0.00000 0.00000 0.00000 1.92300 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 -0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14052 A41 2.15915 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 -0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 -0.00000 0.00000 2.08984 A55 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 0.00000 2.09029 A61 2.09327 0.00000 -0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 -0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 -0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09016 A71 2.10119 -0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 -0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 -0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 -0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 -0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 -0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00001 -0.00001 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 -0.00000 -0.00000 -0.00000 -3.11388 D5 1.25576 0.00000 -0.00000 -0.00001 -0.00001 1.25575 D6 -0.85314 -0.00000 -0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95110 -0.00000 -0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 0.00000 0.00140 D9 3.11651 0.00000 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0.00001 0.00001 -3.12027 D28 0.01270 0.00000 -0.00000 0.00000 0.00000 0.01270 D29 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D30 0.91733 -0.00000 0.00000 -0.00000 -0.00000 0.91732 D31 3.03351 -0.00000 0.00000 -0.00000 -0.00000 3.03351 D32 -1.13131 -0.00000 0.00000 -0.00000 -0.00000 -1.13131 D33 3.04471 -0.00000 0.00000 -0.00000 -0.00000 3.04471 D34 -1.12229 -0.00000 0.00000 -0.00000 -0.00000 -1.12229 D35 0.99607 0.00000 0.00000 -0.00000 -0.00000 0.99607 D36 -1.14796 -0.00000 0.00000 -0.00000 -0.00000 -1.14796 D37 0.96823 0.00000 0.00000 -0.00000 -0.00000 0.96823 D38 3.08659 0.00000 0.00000 -0.00000 -0.00000 3.08659 D39 -1.05074 -0.00000 -0.00000 -0.00000 -0.00000 -1.05074 D40 1.07910 0.00000 -0.00000 -0.00000 -0.00000 1.07910 D41 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D42 3.12133 -0.00000 -0.00000 -0.00000 -0.00000 3.12133 D43 -1.03201 0.00000 -0.00000 -0.00000 -0.00000 -1.03201 D44 1.03326 0.00000 -0.00000 -0.00000 -0.00000 1.03325 D45 1.01147 -0.00000 0.00000 -0.00000 -0.00000 1.01147 D46 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D47 -1.07660 -0.00000 0.00000 -0.00000 -0.00000 -1.07661 D48 -0.01202 0.00000 -0.00000 0.00000 0.00000 -0.01202 D49 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 D50 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 D51 -1.05902 -0.00000 0.00000 -0.00000 -0.00000 -1.05902 D52 -2.10801 0.00000 -0.00000 0.00000 0.00000 -2.10801 D53 1.05017 0.00000 -0.00000 0.00000 0.00000 1.05017 D54 1.00190 -0.00000 -0.00000 -0.00000 -0.00000 1.00190 D55 3.09649 0.00000 -0.00000 -0.00000 -0.00000 3.09649 D56 -1.09533 -0.00000 -0.00000 -0.00000 -0.00000 -1.09533 D57 -1.14217 0.00000 -0.00000 -0.00000 -0.00000 -1.14217 D58 0.95242 0.00000 -0.00000 -0.00000 -0.00000 0.95242 D59 3.04379 -0.00000 -0.00000 -0.00000 -0.00000 3.04379 D60 3.07844 0.00000 -0.00000 -0.00000 -0.00000 3.07844 D61 -1.11015 0.00000 -0.00000 -0.00000 -0.00000 -1.11015 D62 0.98122 -0.00000 -0.00000 -0.00000 -0.00000 0.98122 D63 2.38422 0.00000 0.00000 0.00003 0.00003 2.38425 D64 -0.78820 0.00000 0.00000 0.00002 0.00002 -0.78818 D65 -1.74659 0.00000 0.00000 0.00003 0.00003 -1.74656 D66 1.36417 0.00000 0.00000 0.00002 0.00002 1.36420 D67 0.32348 0.00000 0.00000 0.00003 0.00003 0.32351 D68 -2.84894 0.00000 0.00000 0.00002 0.00002 -2.84892 D69 -0.01240 -0.00000 0.00000 -0.00000 -0.00000 -0.01240 D70 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D71 3.10638 0.00000 0.00000 0.00000 0.00000 3.10639 D72 -0.02160 0.00000 0.00000 0.00000 0.00000 -0.02160 D73 2.84579 0.00000 0.00001 0.00003 0.00004 2.84583 D74 -0.29802 0.00000 0.00001 0.00003 0.00004 -0.29798 D75 -0.31009 0.00000 0.00001 0.00003 0.00004 -0.31005 D76 2.82929 0.00000 0.00001 0.00003 0.00004 2.82932 D77 3.12860 0.00000 0.00000 0.00000 0.00000 3.12860 D78 -0.03100 0.00000 0.00000 0.00000 0.00000 -0.03100 D79 -0.01079 0.00000 0.00000 0.00000 0.00000 -0.01079 D80 3.11279 0.00000 0.00000 0.00000 0.00000 3.11279 D81 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D82 0.00245 -0.00000 -0.00000 -0.00000 -0.00000 0.00245 D83 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D84 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D85 0.00654 0.00000 -0.00000 0.00000 0.00000 0.00654 D86 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13906 D87 -3.11724 -0.00000 -0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 -0.00000 -0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D91 0.00674 -0.00000 -0.00000 -0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 -0.00000 -0.00000 -0.00000 -3.13159 D93 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 0.00229 -0.00000 -0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13450 -0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13819 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 -0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.636984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.927005 6.670888 2 9 0 -1.997751 10.815103 2.821754 3 9 0 2.359730 9.388026 -0.061921 4 8 0 1.085623 8.421233 4.461231 5 7 0 1.126783 11.192979 5.092107 6 7 0 2.133691 10.914634 5.950873 7 7 0 2.715845 12.606079 4.574901 8 7 0 -0.490486 7.381941 6.489622 9 7 0 3.766035 4.254096 11.994212 10 6 0 3.058723 11.785201 5.601500 11 6 0 1.495603 12.200619 4.282503 12 6 0 -0.102803 10.427996 5.112373 13 6 0 -0.055574 9.191728 4.175587 14 6 0 -1.349485 8.336420 4.371344 15 6 0 -1.363227 7.113836 3.443057 16 6 0 -1.475578 7.878475 5.801368 17 6 0 -2.192681 7.231300 8.033132 18 6 0 -0.873240 7.015044 7.765430 19 6 0 2.984006 4.723221 11.281814 20 6 0 0.122010 6.432876 8.683171 21 6 0 -0.114168 6.374086 10.060767 22 6 0 0.817822 5.812357 10.915235 23 6 0 2.013699 5.303878 10.399543 24 6 0 2.264855 5.364944 9.026428 25 6 0 1.323793 5.925842 8.179841 26 6 0 0.065312 9.651161 2.725981 27 6 0 1.174692 9.300930 1.960736 28 6 0 1.276521 9.742001 0.653127 29 6 0 0.310455 10.530601 0.055139 30 6 0 -0.801524 10.887486 0.807239 31 6 0 -0.900505 10.445497 2.113008 32 1 0 4.012358 11.835257 6.107980 33 1 0 0.851230 12.602849 3.514224 34 1 0 0.925570 7.985647 5.320492 35 1 0 -2.207849 8.969401 4.137418 36 1 0 -2.742840 7.006188 8.933916 37 1 0 -1.027364 6.785441 10.475276 38 1 0 0.628376 5.772749 11.981482 39 1 0 3.192752 4.971160 8.628310 40 1 0 1.513394 5.968289 7.114591 41 1 0 1.952434 8.686500 2.392886 42 1 0 0.429435 10.854608 -0.971500 43 1 0 -1.592426 11.502730 0.395403 44 1 0 -0.928558 11.082710 4.834573 45 1 0 -0.245203 10.104486 6.142788 46 1 0 -0.478101 6.499650 3.616347 47 1 0 -2.251524 6.506143 3.627333 48 1 0 -1.372658 7.422607 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910704 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650612 4.233874 4.797597 0.000000 5 N 5.476913 3.880723 5.598394 2.842934 0.000000 6 N 5.963139 5.183638 6.207682 3.087804 1.352338 7 N 7.660966 5.338456 5.655333 4.492603 2.188486 8 N 2.551573 5.245160 7.420971 2.771032 4.369510 9 N 9.342946 12.664992 13.178970 9.016398 10.136705 10 C 7.242508 5.851154 6.189456 4.063203 2.083890 11 C 6.630869 4.031993 5.247038 3.805757 1.344183 12 C 4.116117 2.997935 5.823995 2.421454 1.448272 13 C 4.044530 2.870585 4.881465 1.406266 2.498597 14 C 2.846560 2.994219 5.875201 2.438242 3.848550 15 C 3.699052 3.806313 5.596179 2.956827 5.055583 16 C 1.735331 4.215988 7.167042 2.941140 4.273321 17 C 1.718774 6.327726 9.534453 4.992163 5.946711 18 C 2.540405 6.336001 8.794916 4.090506 5.348073 19 C 8.188604 11.554287 12.281305 7.987459 9.144370 20 C 3.985330 7.619286 9.498259 4.765175 6.046808 21 C 4.700653 8.699071 10.847710 6.081539 7.032017 22 C 6.073184 9.922669 11.647353 6.966500 7.934441 23 C 6.759169 10.192558 11.235757 6.770730 7.977281 24 C 6.291675 9.293655 9.939430 5.618942 7.123207 25 C 4.977413 7.977883 8.999251 4.484614 6.108653 26 C 5.271433 2.370688 3.620220 2.358993 3.017031 27 C 6.426983 3.619180 2.345856 2.652221 3.658911 28 C 7.589227 4.071283 1.345338 4.035161 4.672505 29 C 7.832709 3.614266 2.349193 4.946106 5.145502 30 C 6.919366 2.344028 3.605184 4.795350 4.708693 31 C 5.605986 1.357526 4.059273 3.681915 3.680171 32 H 8.027223 6.925417 6.840160 4.788854 3.125870 33 H 6.817627 3.433984 5.039789 4.293912 2.133865 34 H 4.129605 4.774444 5.744027 0.976566 3.221742 35 H 2.845343 2.276342 6.218720 3.354444 4.120134 36 H 2.454348 7.240271 10.612938 6.055113 6.874787 37 H 4.424467 8.703806 11.370065 6.580978 7.283217 38 H 6.770436 10.780654 12.692965 7.986095 8.780136 39 H 7.115402 9.736995 9.783799 5.805820 7.448757 40 H 4.918653 7.365338 7.994573 3.638714 5.615807 41 H 6.570627 4.507643 2.585364 2.258269 3.774908 42 H 8.864410 4.503506 2.589254 5.988862 6.112947 43 H 7.354138 2.554270 4.505625 5.761816 5.435906 44 H 4.186269 2.294827 6.136811 3.358537 2.074345 45 H 3.532795 3.821737 6.767378 2.726183 2.042325 46 H 4.196411 4.643689 5.470435 2.617545 5.175022 47 H 3.436242 4.390956 6.571112 3.936941 5.960281 48 H 4.593222 3.475722 4.882337 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421708 0.000000 9 N 9.140528 11.220726 7.629017 0.000000 10 C 1.317434 1.358423 5.724888 9.903767 0.000000 11 C 2.200994 1.318668 5.659999 11.303652 2.087024 12 C 2.437581 3.602458 3.365347 10.022208 3.475125 13 C 3.303473 4.415656 2.969720 10.005788 4.296298 14 C 4.612442 5.899012 2.477097 10.046991 5.730591 15 C 5.741397 6.934308 3.180427 10.373509 6.784848 16 C 4.718838 6.436031 1.300248 8.886053 5.988517 17 C 6.051466 8.058613 2.302734 7.749851 7.363973 18 C 5.247956 7.370256 1.381593 6.857718 6.549604 19 C 8.214351 10.353456 6.488913 1.157220 9.063284 20 C 5.621251 7.855845 2.467293 5.384142 6.838740 21 C 6.523854 8.771627 3.729674 4.825820 7.696263 22 C 7.239449 9.484566 4.874558 3.504900 8.302546 23 C 7.161400 9.367050 5.086922 2.591465 8.131473 24 C 6.346282 8.511964 4.253889 3.506460 7.319840 25 C 5.523792 7.717446 2.875530 4.827909 6.632489 26 C 4.034165 4.378969 4.429815 11.345650 4.667252 27 C 4.409639 4.486983 5.192894 11.526328 4.793364 28 C 5.493262 5.065067 6.538873 12.842701 5.642455 29 C 6.183151 5.524650 7.208199 13.923972 6.315783 30 C 5.922263 5.433297 6.683941 13.784514 6.220316 31 C 4.914839 4.879244 5.358007 12.559786 5.444251 32 H 2.098004 2.150684 6.344548 9.601167 1.080948 33 H 3.229866 2.145188 6.157197 12.251855 3.146155 34 H 3.230465 5.010927 1.933013 8.156669 4.366454 35 H 5.091318 6.136740 3.316960 10.938491 6.148906 36 H 6.924958 8.953046 3.344976 7.700965 8.222049 37 H 6.892947 9.094277 4.065648 5.629524 8.089956 38 H 8.066796 10.291228 5.831113 3.485881 9.097271 39 H 6.604177 8.657341 4.894087 3.488858 7.457258 40 H 5.119115 7.208063 2.530718 5.641236 6.205961 41 H 4.201989 4.550504 4.944995 10.729436 4.595761 42 H 7.129330 6.249631 8.280943 14.926799 7.140272 43 H 6.715136 6.103014 7.438728 14.689729 6.986874 44 H 3.263700 3.958504 4.077596 10.951237 4.120689 45 H 2.520378 4.181392 2.755488 9.195447 3.746160 46 H 5.635917 6.957629 3.005711 9.656284 6.662357 47 H 6.638053 7.923501 3.472891 10.549284 7.743675 48 H 6.092833 6.951968 4.187348 11.338542 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527010 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976455 2.526699 1.506846 2.481719 17 C 7.236353 4.808044 4.826092 3.916754 4.665896 18 C 6.680747 4.390959 4.277090 3.673236 4.351179 19 C 10.349743 8.951807 8.927770 8.921264 9.276831 20 C 7.383732 5.363033 5.287827 4.937675 5.488937 21 C 8.362308 6.396946 6.525173 6.143802 6.775062 22 C 9.233765 7.471605 7.589850 7.341023 7.892038 23 C 9.233182 7.660962 7.624625 7.539663 7.941806 24 C 8.356018 6.823498 6.599949 6.600222 6.884449 25 C 7.388612 5.631512 5.348150 5.240415 5.573915 26 C 3.311832 2.515274 1.525467 2.537206 2.998823 27 C 3.728509 3.582609 2.535950 3.621158 3.663562 28 C 4.389210 4.717838 3.805916 4.764105 4.653947 29 C 4.697248 5.075128 4.347948 5.118541 5.094456 30 C 4.367902 4.385604 3.844191 4.417131 4.637185 31 C 3.678110 3.103679 2.557357 3.122478 3.617057 32 H 3.130481 4.461633 5.222113 6.633787 7.634824 33 H 1.080397 2.862559 3.591023 4.876497 5.919303 34 H 4.378168 2.658182 1.930824 2.489940 3.086001 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159789 5.769121 5.885548 4.952577 5.662549 37 H 8.604648 6.548568 6.813272 6.306131 7.047890 38 H 10.066970 8.330102 8.549222 8.270341 8.869594 39 H 8.604152 7.280079 6.942014 7.076627 7.227368 40 H 6.845654 5.148782 4.635727 4.618390 4.802852 41 H 4.016016 3.827847 2.732284 3.865168 3.817032 42 H 5.527478 6.121992 5.430737 6.168615 6.057666 43 H 5.013234 5.061999 4.689609 5.088481 5.348188 44 H 2.725997 1.089814 2.184532 2.816714 4.228146 45 H 3.299218 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220290 2.781827 2.168652 1.091192 47 H 6.848158 4.712035 3.512142 2.171898 1.091934 48 H 5.883323 4.245126 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541632 4.933513 3.763056 2.452704 2.418696 25 C 4.160094 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254608 5.764203 10.295905 6.771166 27 C 4.878296 7.245452 6.566108 10.540946 7.384105 28 C 6.127900 8.532494 7.914709 11.877401 8.761553 29 C 6.575929 8.988852 8.556218 12.919434 9.553523 30 C 5.869398 8.216846 7.963503 12.729695 9.095426 31 C 4.530376 6.859202 6.612006 11.484810 7.766190 32 H 6.772561 7.962735 7.060500 8.854780 7.138077 33 H 5.741496 7.651109 7.229807 11.268217 8.081977 34 H 2.451171 4.201303 3.186771 7.100560 3.790042 35 H 2.120158 4.265889 4.331646 9.799377 5.703163 36 H 3.489942 1.079241 2.204732 6.597069 2.932393 37 H 4.820895 2.742411 2.723920 4.581958 2.158009 38 H 6.859629 5.067070 4.644700 2.672084 3.401621 39 H 6.183638 5.870720 4.631880 2.673226 3.401334 40 H 3.782501 4.021680 2.686133 4.591148 2.147611 41 H 4.901216 7.149263 6.296223 9.786969 6.927984 42 H 7.639253 10.054216 9.631882 13.937842 10.623507 43 H 6.509481 8.771564 8.658744 13.616879 9.865587 44 H 3.391320 5.163541 5.013869 9.864997 6.126692 45 H 2.566226 3.952376 3.545708 8.111435 4.479856 46 H 2.769555 4.794068 4.199602 8.596585 5.102676 47 H 2.685483 4.465466 4.391184 9.443551 5.585744 48 H 3.436835 5.699223 5.407532 10.257523 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035579 9.075603 9.032090 7.931285 6.723568 27 C 8.708506 9.616681 9.375171 8.161155 7.077480 28 C 10.088635 10.998334 10.734663 9.499873 8.439000 29 C 10.842948 11.851622 11.714367 10.535071 9.393692 30 C 10.318480 11.425883 11.450523 10.366109 9.137294 31 C 8.964462 10.094445 10.178187 9.144774 7.885508 32 H 7.904248 8.342067 8.066665 7.309997 6.814850 33 H 9.087723 10.044245 10.101185 9.207062 8.159272 34 H 5.113550 6.002995 5.845740 4.732413 3.546443 35 H 6.797442 8.066003 8.394744 7.543183 6.170650 36 H 2.929038 4.246077 5.260284 5.270603 4.274726 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271306 9.065234 8.692091 7.425241 6.442458 42 H 11.919795 12.917802 12.752299 11.552651 10.432624 43 H 11.041173 12.200676 12.309050 11.271451 10.010169 44 H 7.081488 8.234131 8.545213 7.775756 6.546540 45 H 5.411433 6.506046 6.802091 6.089255 4.906363 46 H 6.455910 7.444834 7.324663 6.170927 4.939793 47 H 6.780473 7.938245 8.093232 7.130935 5.817643 48 H 7.837401 8.942074 8.944598 7.837219 6.554287 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638028 5.628037 6.451507 7.214090 7.222851 33 H 3.154593 3.663417 4.068317 4.068406 3.605806 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044225 4.092297 36 H 7.308903 8.320946 9.602677 10.028798 9.212821 37 H 8.334139 9.147357 10.513027 11.153262 10.504700 38 H 10.051041 10.637757 12.021093 12.844294 12.372100 39 H 8.156027 8.202196 9.488751 10.616698 10.588971 40 H 5.909347 6.146824 7.486489 8.491032 8.327067 41 H 2.145403 1.081278 2.144226 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407050 3.867186 3.376010 2.163740 1.083355 44 H 2.735557 3.982128 4.913692 4.968196 4.034064 45 H 3.460708 4.489028 5.708189 6.127790 5.421316 46 H 3.319650 3.649650 4.729927 5.436230 5.220038 47 H 4.008903 4.725181 5.635936 5.959914 5.408475 48 H 2.672601 3.194831 3.928987 4.239607 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482858 0.000000 33 H 3.112259 4.160468 0.000000 34 H 4.435466 4.996789 4.958496 0.000000 35 H 2.825994 7.126515 4.790437 3.490809 0.000000 36 H 7.857978 8.771461 8.579803 5.241508 5.210260 37 H 9.129054 8.364970 9.264318 5.641476 6.806737 38 H 11.025372 9.094139 10.880918 7.025242 8.932641 39 H 9.443107 7.357965 9.480468 5.016862 8.082111 40 H 7.133591 6.455959 7.577499 2.762981 5.631863 41 H 3.363282 5.287710 4.219934 3.180647 4.520108 42 H 3.383830 7.994877 4.832803 6.932983 6.050646 43 H 2.132291 8.009850 4.112026 6.554897 4.560612 44 H 2.795308 5.157571 2.687339 3.642212 2.566844 45 H 4.096930 4.596042 3.788579 2.556631 3.026865 46 H 4.243602 7.405482 6.247127 2.661313 3.059937 47 H 4.431359 8.590069 6.841762 3.892254 2.515896 48 H 3.072643 7.889568 5.747173 3.761495 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950568 2.471002 0.000000 41 H 8.225212 8.821465 10.108622 7.363602 5.465887 42 H 11.090128 12.235566 13.915625 11.593413 9.509782 43 H 9.718464 11.143426 13.114948 11.547297 9.242491 44 H 6.059230 7.091813 9.038696 8.290276 6.108921 45 H 4.860868 5.513464 7.322392 6.659458 4.598390 46 H 5.801910 6.886819 8.469248 6.397751 4.060309 47 H 5.352688 6.962105 8.866989 7.550237 5.159929 48 H 6.692472 8.111260 9.929697 8.104847 5.718840 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525155 0.000000 44 H 4.472558 5.967132 4.508145 0.000000 45 H 4.571877 7.185466 6.066509 1.770684 0.000000 46 H 3.490941 6.390432 6.053677 4.763552 4.408174 47 H 4.893984 6.873569 5.987125 4.914534 4.827103 48 H 3.557201 5.135105 4.549716 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780190296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 -0.000015 0.000019 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000283 -0.000000189 2 9 0.000000358 0.000000675 0.000000390 3 9 0.000000065 0.000000652 0.000000132 4 8 -0.000000048 -0.000000008 -0.000000054 5 7 0.000000736 -0.000000051 0.000000179 6 7 0.000000011 -0.000000037 0.000000556 7 7 0.000000384 0.000000063 0.000000774 8 7 -0.000000184 -0.000000086 0.000000109 9 7 -0.000000528 -0.000001437 -0.000000757 10 6 0.000000532 -0.000000717 0.000000334 11 6 0.000000490 0.000000140 0.000000660 12 6 -0.000000173 -0.000000165 0.000000460 13 6 0.000000169 0.000000467 -0.000000122 14 6 -0.000000098 0.000000196 0.000000079 15 6 -0.000000018 0.000000600 -0.000000185 16 6 -0.000000128 0.000000192 -0.000000181 17 6 -0.000000149 -0.000000128 -0.000000234 18 6 -0.000000067 -0.000000211 -0.000000440 19 6 -0.000000323 -0.000001313 -0.000000480 20 6 -0.000000109 -0.000000520 -0.000000321 21 6 -0.000000215 -0.000000755 -0.000000379 22 6 -0.000000184 -0.000000952 -0.000000480 23 6 -0.000000494 -0.000000925 -0.000000666 24 6 -0.000000322 -0.000000863 -0.000000375 25 6 -0.000000407 -0.000000463 -0.000000371 26 6 0.000000013 0.000000410 0.000000287 27 6 0.000000099 0.000000515 0.000000092 28 6 0.000000146 0.000000643 0.000000275 29 6 0.000000258 0.000000851 0.000000267 30 6 0.000000264 0.000000900 0.000000382 31 6 0.000000151 0.000000704 0.000000496 32 1 0.000000403 -0.000000500 0.000000485 33 1 0.000000461 0.000000143 0.000000610 34 1 -0.000000097 -0.000000041 -0.000000003 35 1 0.000000002 0.000000590 0.000000057 36 1 -0.000000176 -0.000000161 -0.000000251 37 1 -0.000000182 -0.000000616 -0.000000270 38 1 -0.000000260 -0.000001067 -0.000000451 39 1 -0.000000451 -0.000000879 -0.000000583 40 1 -0.000000331 -0.000000448 -0.000000411 41 1 0.000000012 0.000000306 -0.000000046 42 1 0.000000210 0.000001033 0.000000380 43 1 0.000000354 0.000001046 0.000000437 44 1 0.000000319 0.000000303 0.000000340 45 1 0.000000273 -0.000000022 0.000000269 46 1 -0.000000321 0.000000371 -0.000000348 47 1 -0.000000321 0.000000572 -0.000000308 48 1 -0.000000167 0.000000709 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000063 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= 2.36D-11 DEPred=-2.64D-11 R=-8.97D-01 Trust test=-8.97D-01 RLast= 1.05D-04 DXMaxT set to 8.88D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00291 0.00345 0.00359 0.00792 Eigenvalues --- 0.00970 0.01103 0.01233 0.01364 0.01650 Eigenvalues --- 0.01812 0.01882 0.02026 0.02113 0.02123 Eigenvalues --- 0.02175 0.02186 0.02212 0.02215 0.02222 Eigenvalues --- 0.02235 0.02237 0.02247 0.02255 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02306 0.02325 Eigenvalues --- 0.02422 0.02500 0.02531 0.03245 0.04396 Eigenvalues --- 0.04622 0.04931 0.05135 0.05450 0.05523 Eigenvalues --- 0.05611 0.05956 0.06663 0.06710 0.06998 Eigenvalues --- 0.07400 0.08470 0.08582 0.09561 0.12679 Eigenvalues --- 0.15333 0.15558 0.15752 0.15929 0.15992 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16036 0.16063 0.16180 0.16948 0.17334 Eigenvalues --- 0.18962 0.19312 0.20878 0.22031 0.22169 Eigenvalues --- 0.22385 0.22947 0.23203 0.23351 0.23695 Eigenvalues --- 0.24077 0.24386 0.24698 0.24846 0.24996 Eigenvalues --- 0.25001 0.25193 0.25663 0.25829 0.26338 Eigenvalues --- 0.27279 0.28969 0.29603 0.30261 0.31327 Eigenvalues --- 0.32457 0.33074 0.33836 0.34583 0.34685 Eigenvalues --- 0.34714 0.34965 0.35039 0.35251 0.35482 Eigenvalues --- 0.35534 0.35577 0.35595 0.35602 0.35619 Eigenvalues --- 0.35782 0.35945 0.36095 0.36250 0.36564 Eigenvalues --- 0.38351 0.40271 0.40522 0.42327 0.42708 Eigenvalues --- 0.43167 0.43503 0.45748 0.46090 0.46730 Eigenvalues --- 0.46996 0.47224 0.47286 0.47628 0.47976 Eigenvalues --- 0.48469 0.48916 0.50121 0.51102 0.52283 Eigenvalues --- 0.52600 0.53157 0.53993 0.55661 0.59927 Eigenvalues --- 0.64436 0.66618 1.30405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.41113479D-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= 2.43355178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92300 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.322548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927021 6.670892 2 9 0 -1.997757 10.815091 2.821748 3 9 0 2.359742 9.388043 -0.061915 4 8 0 1.085626 8.421240 4.461234 5 7 0 1.126771 11.192985 5.092108 6 7 0 2.133670 10.914653 5.950889 7 7 0 2.715830 12.606090 4.574908 8 7 0 -0.490483 7.381934 6.489618 9 7 0 3.766029 4.254073 11.994206 10 6 0 3.058702 11.785221 5.601517 11 6 0 1.495594 12.200622 4.282501 12 6 0 -0.102813 10.427997 5.112370 13 6 0 -0.055574 9.191728 4.175585 14 6 0 -1.349481 8.336413 4.371340 15 6 0 -1.363213 7.113827 3.443056 16 6 0 -1.475574 7.878473 5.801366 17 6 0 -2.192672 7.231317 8.033137 18 6 0 -0.873234 7.015048 7.765430 19 6 0 2.984002 4.723203 11.281809 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114145 6.374125 10.060771 22 6 0 0.817844 5.812391 10.915237 23 6 0 2.013697 5.303865 10.399539 24 6 0 2.264834 5.364890 9.026418 25 6 0 1.323774 5.925794 8.179832 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174697 9.300938 1.960738 28 6 0 1.276528 9.742011 0.653130 29 6 0 0.310459 10.530605 0.055139 30 6 0 -0.801525 10.887483 0.807236 31 6 0 -0.900507 10.445491 2.113005 32 1 0 4.012331 11.835287 6.108007 33 1 0 0.851227 12.602841 3.514212 34 1 0 0.925571 7.985651 5.320493 35 1 0 -2.207847 8.969389 4.137411 36 1 0 -2.742829 7.006214 8.933924 37 1 0 -1.027322 6.785517 10.475283 38 1 0 0.628414 5.772815 11.981488 39 1 0 3.192712 4.971069 8.628295 40 1 0 1.513359 5.968210 7.114578 41 1 0 1.952443 8.686512 2.392890 42 1 0 0.429439 10.854613 -0.971499 43 1 0 -1.592429 11.502722 0.395398 44 1 0 -0.928569 11.082707 4.834567 45 1 0 -0.245214 10.104488 6.142786 46 1 0 -0.478087 6.499644 3.616351 47 1 0 -2.251509 6.506131 3.627330 48 1 0 -1.372642 7.422596 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476892 3.880724 5.598391 2.842932 0.000000 6 N 5.963114 5.183640 6.207693 3.087811 1.352338 7 N 7.660944 5.338460 5.655329 4.492600 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369514 9 N 9.342946 12.664998 13.178973 9.016403 10.136722 10 C 7.242483 5.851158 6.189464 4.063206 2.083890 11 C 6.630850 4.031996 5.247027 3.805751 1.344183 12 C 4.116097 2.997934 5.823994 2.421453 1.448272 13 C 4.044522 2.870585 4.881465 1.406266 2.498597 14 C 2.846560 2.994219 5.875203 2.438242 3.848550 15 C 3.699064 3.806314 5.596184 2.956827 5.055583 16 C 1.735330 4.215985 7.167043 2.941139 4.273317 17 C 1.718774 6.327718 9.534453 4.992159 5.946694 18 C 2.540405 6.335998 8.794917 4.090504 5.348067 19 C 8.188604 11.554292 12.281307 7.987463 9.144386 20 C 3.985330 7.619286 9.498260 4.765175 6.046810 21 C 4.700654 8.699059 10.847699 6.081525 7.031990 22 C 6.073185 9.922661 11.647343 6.966489 7.934422 23 C 6.759169 10.192562 11.235759 6.770733 7.977293 24 C 6.291674 9.293671 9.939445 5.618961 7.123249 25 C 4.977412 7.977898 8.999266 4.484634 6.108694 26 C 5.271427 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658910 28 C 7.589225 4.071283 1.345338 4.035162 4.672503 29 C 7.832706 3.614266 2.349193 4.946107 5.145500 30 C 6.919360 2.344028 3.605184 4.795351 4.708693 31 C 5.605978 1.357526 4.059273 3.681915 3.680171 32 H 8.027196 6.925421 6.840174 4.788860 3.125869 33 H 6.817611 3.433987 5.039764 4.293900 2.133864 34 H 4.129599 4.774443 5.744028 0.976566 3.221744 35 H 2.845341 2.276340 6.218720 3.354444 4.120134 36 H 2.454349 7.240261 10.612938 6.055108 6.874766 37 H 4.424469 8.703782 11.370043 6.580952 7.283163 38 H 6.770438 10.780639 12.692948 7.986077 8.780100 39 H 7.115400 9.737020 9.783826 5.805850 7.448824 40 H 4.918650 7.365364 7.994603 3.638757 5.615880 41 H 6.570626 4.507643 2.585363 2.258271 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112946 43 H 7.354132 2.554271 4.505625 5.761816 5.435906 44 H 4.186249 2.294825 6.136808 3.358537 2.074346 45 H 3.532771 3.821735 6.767377 2.726183 2.042325 46 H 4.196422 4.643692 5.470444 2.617548 5.175024 47 H 3.436261 4.390955 6.571117 3.936942 5.960281 48 H 4.593232 3.475725 4.882341 3.362094 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421711 0.000000 9 N 9.140548 11.220744 7.629017 0.000000 10 C 1.317434 1.358423 5.724891 9.903786 0.000000 11 C 2.200994 1.318668 5.660002 11.303668 2.087024 12 C 2.437581 3.602458 3.365353 10.022222 3.475125 13 C 3.303478 4.415655 2.969722 10.005794 4.296301 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741402 6.934309 3.180421 10.373499 6.784851 16 C 4.718834 6.436026 1.300248 8.886053 5.988512 17 C 6.051443 8.058594 2.302734 7.749850 7.363949 18 C 5.247948 7.370249 1.381593 6.857718 6.549595 19 C 8.214368 10.353471 6.488913 1.157220 9.063300 20 C 5.621251 7.855844 2.467293 5.384142 6.838738 21 C 6.523818 8.771593 3.729671 4.825820 7.696224 22 C 7.239423 9.484539 4.874556 3.504900 8.302516 23 C 7.161413 9.367060 5.086922 2.591465 8.131484 24 C 6.346335 8.512011 4.253892 3.506460 7.319893 25 C 5.523843 7.717490 2.875534 4.827909 6.632538 26 C 4.034173 4.378971 4.429817 11.345655 4.667258 27 C 4.409649 4.486982 5.192895 11.526332 4.793371 28 C 5.493271 5.065065 6.538875 12.842706 5.642463 29 C 6.183159 5.524651 7.208201 13.923977 6.315790 30 C 5.922269 5.433301 6.683942 13.784519 6.220323 31 C 4.914844 4.879247 5.358008 12.559791 5.444256 32 H 2.098004 2.150684 6.344550 9.601188 1.080948 33 H 3.229866 2.145189 6.157199 12.251870 3.146155 34 H 3.230473 5.010927 1.933013 8.156674 4.366458 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924929 8.953022 3.344975 7.700963 8.222020 37 H 6.892879 9.094212 4.065641 5.629524 8.089884 38 H 8.066749 10.291180 5.831109 3.485881 9.097217 39 H 6.604262 8.657420 4.894092 3.488858 7.457347 40 H 5.119205 7.208142 2.530726 5.641237 6.206050 41 H 4.202001 4.550500 4.944997 10.729440 4.595769 42 H 7.129338 6.249632 8.280944 14.926804 7.140280 43 H 6.715140 6.103018 7.438729 14.689735 6.986880 44 H 3.263698 3.958506 4.077602 10.951252 4.120688 45 H 2.520373 4.181392 2.755495 9.195463 3.746157 46 H 5.635924 6.957631 3.005703 9.656270 6.662363 47 H 6.638056 7.923501 3.472886 10.549273 7.743678 48 H 6.092838 6.951969 4.187342 11.338531 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562068 1.535127 0.000000 16 C 5.460381 2.976451 2.526698 1.506845 2.481720 17 C 7.236337 4.808030 4.826086 3.916754 4.665903 18 C 6.680742 4.390956 4.277089 3.673236 4.351178 19 C 10.349758 8.951820 8.927775 8.921264 9.276821 20 C 7.383734 5.363036 5.287829 4.937675 5.488933 21 C 8.362280 6.396927 6.525161 6.143798 6.775063 22 C 9.233744 7.471592 7.589841 7.341020 7.892036 23 C 9.233193 7.660973 7.624629 7.539662 7.941798 24 C 8.356059 6.823531 6.599967 6.600225 6.884435 25 C 7.388652 5.631545 5.348170 5.240419 5.573901 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728501 3.582608 2.535950 3.621159 3.663566 28 C 4.389201 4.717836 3.805916 4.764107 4.653952 29 C 4.697243 5.075127 4.347948 5.118542 5.094461 30 C 4.367900 4.385602 3.844191 4.417132 4.637189 31 C 3.678110 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591016 4.876494 5.919298 34 H 4.378166 2.658184 1.930824 2.489937 3.085997 35 H 4.917051 2.740302 2.164064 1.091867 2.153751 36 H 8.159770 5.769104 5.885542 4.952577 5.662557 37 H 8.604593 6.548528 6.813248 6.306123 7.047896 38 H 10.066932 8.330078 8.549207 8.270336 8.869595 39 H 8.604219 7.280129 6.942043 7.076633 7.227349 40 H 6.845724 5.148839 4.635764 4.618398 4.802831 41 H 4.016006 3.827847 2.732284 3.865170 3.817036 42 H 5.527472 6.121990 5.430737 6.168616 6.057671 43 H 5.013234 5.061997 4.689609 5.088482 5.348192 44 H 2.726000 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735601 4.181210 46 H 6.069622 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883321 4.245126 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792678 24 C 5.541634 4.933510 3.763056 2.452703 2.418696 25 C 4.160097 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566107 10.540950 7.384106 28 C 6.127901 8.532493 7.914708 11.877404 8.761554 29 C 6.575929 8.988850 8.556217 12.919438 9.553524 30 C 5.869397 8.216841 7.963501 12.729700 9.095427 31 C 4.530375 6.859196 6.612004 11.484815 7.766190 32 H 6.772556 7.962709 7.060489 8.854798 7.138074 33 H 5.741492 7.651097 7.229803 11.268230 8.081978 34 H 2.451168 4.201298 3.186768 7.100564 3.790042 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820890 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183641 5.870716 4.631880 2.673226 3.401334 40 H 3.782506 4.021674 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786972 6.927985 42 H 7.639254 10.054214 9.631882 13.937846 10.623508 43 H 6.509480 8.771559 8.658743 13.616885 9.865588 44 H 3.391318 5.163527 5.013868 9.865011 6.126697 45 H 2.566222 3.952358 3.545705 8.111450 4.479861 46 H 2.769556 4.794074 4.199599 8.596572 5.102669 47 H 2.685486 4.465478 4.391186 9.443541 5.585741 48 H 3.436835 5.699229 5.407530 10.257513 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035567 9.075594 9.032093 7.931302 6.723585 27 C 8.708495 9.616671 9.375174 8.161171 7.077497 28 C 10.088624 10.998325 10.734666 9.499889 8.439016 29 C 10.842937 11.851613 11.714370 10.535086 9.393707 30 C 10.318469 11.425874 11.450526 10.366125 9.137310 31 C 8.964451 10.094436 10.178191 9.144790 7.885524 32 H 7.904204 8.342032 8.066676 7.310056 6.814903 33 H 9.087700 10.044228 10.101195 9.207098 8.159306 34 H 5.113537 6.002985 5.845743 4.732431 3.546463 35 H 6.797439 8.066001 8.394746 7.543188 6.170656 36 H 2.929045 4.246081 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271295 9.065224 8.692094 7.425258 6.442475 42 H 11.919784 12.917793 12.752302 11.552666 10.432639 43 H 11.041162 12.200668 12.309054 11.271467 10.010184 44 H 7.081472 8.234121 8.545225 7.775788 6.546572 45 H 5.411413 6.506034 6.802104 6.089291 4.906400 46 H 6.455908 7.444830 7.324651 6.170908 4.939774 47 H 6.780481 7.938249 8.093223 7.130915 5.817622 48 H 7.837400 8.942071 8.944589 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628048 6.451520 7.214102 7.222861 33 H 3.154581 3.663397 4.068294 4.068388 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308898 8.320944 9.602675 10.028795 9.212815 37 H 8.334115 9.147334 10.513005 11.153240 10.504677 38 H 10.051025 10.637741 12.021076 12.844278 12.372084 39 H 8.156054 8.202224 9.488778 10.616724 10.588997 40 H 5.909380 6.146856 7.486520 8.491060 8.327094 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489027 5.708188 6.127788 5.421315 46 H 3.319655 3.649658 4.729936 5.436238 5.220045 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996796 4.958490 0.000000 35 H 2.825993 7.126517 4.790437 3.490807 0.000000 36 H 7.857972 8.771428 8.579788 5.241502 5.210259 37 H 9.129031 8.364890 9.264271 5.641452 6.806729 38 H 11.025356 9.094078 10.880886 7.025227 8.932638 39 H 9.443133 7.358065 9.480525 5.016891 8.082119 40 H 7.133620 6.456054 7.577558 2.763025 5.631872 41 H 3.363282 5.287723 4.219913 3.180649 4.520109 42 H 3.383830 7.994889 4.832785 6.932983 6.050646 43 H 2.132291 8.009858 4.112021 6.554896 4.560611 44 H 2.795306 5.157570 2.687345 3.642214 2.566845 45 H 4.096929 4.596038 3.788582 2.556633 3.026864 46 H 4.243607 7.405490 6.247121 2.661310 3.059937 47 H 4.431360 8.590073 6.841757 3.892251 2.515895 48 H 3.072646 7.889574 5.747165 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743692 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821443 10.108605 7.363631 5.465922 42 H 11.090125 12.235544 13.915608 11.593439 9.509809 43 H 9.718458 11.143404 13.114933 11.547323 9.242517 44 H 6.059213 7.091775 9.038675 8.290323 6.108973 45 H 4.860847 5.513420 7.322367 6.659511 4.598451 46 H 5.801918 6.886823 8.469247 6.397725 4.060280 47 H 5.352703 6.962124 8.867000 7.550207 5.159894 48 H 6.692480 8.111262 9.929696 8.104830 5.718822 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066507 1.770685 0.000000 46 H 3.490949 6.390441 6.053684 4.763555 4.408174 47 H 4.893988 6.873573 5.987127 4.914534 4.827102 48 H 3.557201 5.135110 4.549721 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779819065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000012 0.000010 -0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 0.000000155 0.000000001 2 9 0.000000257 0.000000704 0.000000383 3 9 0.000000094 0.000000627 0.000000118 4 8 0.000000059 0.000000007 -0.000000031 5 7 0.000000206 0.000000047 0.000000332 6 7 0.000000396 -0.000000449 0.000000437 7 7 0.000000404 -0.000000282 0.000000857 8 7 -0.000000204 -0.000000045 -0.000000211 9 7 -0.000000661 -0.000001341 -0.000000881 10 6 0.000000424 -0.000000153 0.000000289 11 6 0.000000630 0.000000076 0.000000624 12 6 0.000000144 0.000000008 0.000000331 13 6 -0.000000035 0.000000304 0.000000036 14 6 -0.000000037 0.000000348 -0.000000056 15 6 -0.000000164 0.000000648 -0.000000133 16 6 0.000000224 0.000000094 0.000000027 17 6 -0.000000252 -0.000000127 -0.000000177 18 6 -0.000000090 -0.000000135 -0.000000362 19 6 0.000000035 -0.000001545 -0.000000177 20 6 -0.000000212 -0.000000541 -0.000000274 21 6 -0.000000272 -0.000000654 -0.000000462 22 6 -0.000000542 -0.000000883 -0.000000438 23 6 -0.000000421 -0.000000950 -0.000000650 24 6 -0.000000289 -0.000000752 -0.000000633 25 6 -0.000000485 -0.000000455 -0.000000480 26 6 0.000000088 0.000000498 0.000000296 27 6 0.000000202 0.000000405 0.000000045 28 6 0.000000001 0.000000702 0.000000228 29 6 0.000000266 0.000000862 0.000000305 30 6 0.000000321 0.000000862 0.000000380 31 6 0.000000133 0.000000786 0.000000259 32 1 0.000000379 -0.000000570 0.000000491 33 1 0.000000436 0.000000250 0.000000612 34 1 -0.000000016 -0.000000117 -0.000000026 35 1 0.000000001 0.000000545 0.000000072 36 1 -0.000000169 -0.000000187 -0.000000254 37 1 -0.000000184 -0.000000716 -0.000000272 38 1 -0.000000299 -0.000001148 -0.000000385 39 1 -0.000000345 -0.000000821 -0.000000579 40 1 -0.000000259 -0.000000348 -0.000000422 41 1 0.000000005 0.000000280 0.000000010 42 1 0.000000222 0.000001015 0.000000406 43 1 0.000000342 0.000001042 0.000000495 44 1 0.000000266 0.000000306 0.000000353 45 1 0.000000220 -0.000000029 0.000000331 46 1 -0.000000242 0.000000385 -0.000000318 47 1 -0.000000271 0.000000592 -0.000000303 48 1 -0.000000145 0.000000703 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001545 RMS 0.000000456 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 0.000000095 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= -7.73D-12 DEPred=-1.32D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 7.65D-05 DXMaxT set to 8.88D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00296 0.00314 0.00409 0.00797 Eigenvalues --- 0.00935 0.01069 0.01145 0.01518 0.01650 Eigenvalues --- 0.01813 0.01883 0.02028 0.02112 0.02124 Eigenvalues --- 0.02175 0.02189 0.02212 0.02222 0.02228 Eigenvalues --- 0.02234 0.02235 0.02248 0.02258 0.02264 Eigenvalues --- 0.02276 0.02298 0.02300 0.02304 0.02328 Eigenvalues --- 0.02421 0.02499 0.02532 0.03251 0.04333 Eigenvalues --- 0.04631 0.05022 0.05140 0.05510 0.05525 Eigenvalues --- 0.05613 0.05960 0.06580 0.06683 0.07028 Eigenvalues --- 0.08062 0.08461 0.08640 0.09573 0.12635 Eigenvalues --- 0.14723 0.15599 0.15734 0.15937 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16038 0.16059 0.16200 0.17122 0.17408 Eigenvalues --- 0.18867 0.19258 0.20414 0.21537 0.22032 Eigenvalues --- 0.22425 0.22957 0.23272 0.23445 0.23710 Eigenvalues --- 0.24101 0.24419 0.24701 0.24811 0.24999 Eigenvalues --- 0.25000 0.25201 0.25697 0.25839 0.26414 Eigenvalues --- 0.27563 0.29070 0.29609 0.30263 0.30790 Eigenvalues --- 0.32740 0.33285 0.33899 0.34590 0.34698 Eigenvalues --- 0.34711 0.34929 0.34986 0.35115 0.35476 Eigenvalues --- 0.35535 0.35564 0.35586 0.35598 0.35630 Eigenvalues --- 0.35789 0.35975 0.36071 0.36257 0.36519 Eigenvalues --- 0.38598 0.40387 0.40885 0.42221 0.42725 Eigenvalues --- 0.43102 0.43639 0.45052 0.46095 0.46657 Eigenvalues --- 0.47006 0.47263 0.47337 0.47622 0.47887 Eigenvalues --- 0.48309 0.48650 0.49823 0.51444 0.52129 Eigenvalues --- 0.52606 0.53083 0.54016 0.55595 0.59753 Eigenvalues --- 0.64330 0.66776 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.95004205D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24818 0.75182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84753 R25 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.513035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927009 6.670888 2 9 0 -1.997752 10.815100 2.821754 3 9 0 2.359733 9.388034 -0.061920 4 8 0 1.085623 8.421233 4.461231 5 7 0 1.126780 11.192979 5.092106 6 7 0 2.133685 10.914640 5.950877 7 7 0 2.715841 12.606082 4.574901 8 7 0 -0.490485 7.381938 6.489621 9 7 0 3.766033 4.254092 11.994213 10 6 0 3.058717 11.785207 5.601503 11 6 0 1.495600 12.200619 4.282500 12 6 0 -0.102805 10.427994 5.112372 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349484 8.336417 4.371342 15 6 0 -1.363224 7.113833 3.443056 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192678 7.231304 8.033133 18 6 0 -0.873238 7.015045 7.765430 19 6 0 2.984004 4.723217 11.281816 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114162 6.374097 10.060769 22 6 0 0.817828 5.812367 10.915236 23 6 0 2.013698 5.303874 10.399544 24 6 0 2.264850 5.364928 9.026427 25 6 0 1.323788 5.925828 8.179839 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174693 9.300933 1.960736 28 6 0 1.276523 9.742006 0.653128 29 6 0 0.310456 10.530605 0.055140 30 6 0 -0.801524 10.887488 0.807240 31 6 0 -0.900505 10.445496 2.113008 32 1 0 4.012350 11.835267 6.107985 33 1 0 0.851229 12.602844 3.514218 34 1 0 0.925570 7.985647 5.320491 35 1 0 -2.207848 8.969397 4.137417 36 1 0 -2.742837 7.006195 8.933918 37 1 0 -1.027352 6.785462 10.475278 38 1 0 0.628386 5.772768 11.981484 39 1 0 3.192741 4.971134 8.628308 40 1 0 1.513385 5.968265 7.114589 41 1 0 1.952436 8.686503 2.392885 42 1 0 0.429436 10.854613 -0.971499 43 1 0 -1.592426 11.502731 0.395404 44 1 0 -0.928561 11.082708 4.834572 45 1 0 -0.245204 10.104485 6.142788 46 1 0 -0.478100 6.499646 3.616347 47 1 0 -2.251522 6.506140 3.627331 48 1 0 -1.372654 7.422604 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476907 3.880721 5.598391 2.842934 0.000000 6 N 5.963132 5.183637 6.207685 3.087808 1.352338 7 N 7.660959 5.338454 5.655329 4.492604 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369511 9 N 9.342947 12.664993 13.178975 9.016401 10.136711 10 C 7.242501 5.851153 6.189456 4.063205 2.083890 11 C 6.630863 4.031991 5.247032 3.805757 1.344183 12 C 4.116110 2.997933 5.823994 2.421454 1.448272 13 C 4.044527 2.870585 4.881465 1.406266 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699055 3.806313 5.596182 2.956827 5.055583 16 C 1.735330 4.215987 7.167043 2.941139 4.273319 17 C 1.718774 6.327722 9.534454 4.992162 5.946707 18 C 2.540405 6.335999 8.794917 4.090505 5.348072 19 C 8.188604 11.554288 12.281309 7.987462 9.144376 20 C 3.985330 7.619285 9.498262 4.765175 6.046809 21 C 4.700653 8.699066 10.847709 6.081536 7.032011 22 C 6.073184 9.922665 11.647352 6.966497 7.934437 23 C 6.759170 10.192558 11.235760 6.770732 7.977285 24 C 6.291676 9.293660 9.939437 5.618949 7.123220 25 C 4.977413 7.977888 8.999258 4.484620 6.108665 26 C 5.271430 2.370688 3.620220 2.358994 3.017030 27 C 6.426982 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832708 3.614266 2.349193 4.946107 5.145498 30 C 6.919363 2.344028 3.605184 4.795351 4.708690 31 C 5.605983 1.357526 4.059273 3.681915 3.680168 32 H 8.027216 6.925416 6.840162 4.788858 3.125869 33 H 6.817621 3.433981 5.039777 4.293908 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221743 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240266 10.612938 6.055111 6.874781 37 H 4.424468 8.703798 11.370060 6.580971 7.283202 38 H 6.770437 10.780648 12.692962 7.986091 8.780126 39 H 7.115402 9.737003 9.783811 5.805830 7.448777 40 H 4.918653 7.365346 7.994585 3.638728 5.615829 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864409 4.503506 2.589255 5.988862 6.112944 43 H 7.354136 2.554271 4.505625 5.761816 5.435903 44 H 4.186262 2.294824 6.136809 3.358537 2.074346 45 H 3.532788 3.821736 6.767377 2.726183 2.042325 46 H 4.196413 4.643691 5.470441 2.617547 5.175025 47 H 3.436247 4.390955 6.571115 3.936942 5.960281 48 H 4.593224 3.475724 4.882339 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421709 0.000000 9 N 9.140535 11.220733 7.629017 0.000000 10 C 1.317434 1.358423 5.724889 9.903774 0.000000 11 C 2.200994 1.318668 5.660000 11.303658 2.087024 12 C 2.437581 3.602458 3.365348 10.022212 3.475125 13 C 3.303475 4.415656 2.969720 10.005791 4.296299 14 C 4.612443 5.899012 2.477098 10.046992 5.730592 15 C 5.741400 6.934309 3.180426 10.373509 6.784850 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051461 8.058608 2.302734 7.749851 7.363967 18 C 5.247955 7.370255 1.381593 6.857718 6.549603 19 C 8.214357 10.353462 6.488914 1.157220 9.063290 20 C 5.621253 7.855846 2.467293 5.384142 6.838741 21 C 6.523845 8.771619 3.729673 4.825820 7.696254 22 C 7.239443 9.484560 4.874557 3.504900 8.302540 23 C 7.161405 9.367054 5.086923 2.591465 8.131478 24 C 6.346299 8.511979 4.253890 3.506461 7.319857 25 C 5.523808 7.717460 2.875532 4.827909 6.632505 26 C 4.034167 4.378969 4.429816 11.345653 4.667253 27 C 4.409642 4.486982 5.192895 11.526332 4.793365 28 C 5.493264 5.065063 6.538875 12.842705 5.642455 29 C 6.183152 5.524646 7.208201 13.923976 6.315782 30 C 5.922263 5.433294 6.683942 13.784517 6.220315 31 C 4.914839 4.879242 5.358007 12.559788 5.444250 32 H 2.098004 2.150684 6.344549 9.601175 1.080948 33 H 3.229866 2.145189 6.157197 12.251860 3.146155 34 H 3.230469 5.010927 1.933013 8.156672 4.366456 35 H 5.091318 6.136740 3.316961 10.938492 6.148906 36 H 6.924950 8.953040 3.344975 7.700965 8.222042 37 H 6.892929 9.094260 4.065646 5.629524 8.089938 38 H 8.066783 10.291216 5.831112 3.485881 9.097257 39 H 6.604204 8.657365 4.894089 3.488859 7.457285 40 H 5.119143 7.208087 2.530721 5.641237 6.205988 41 H 4.201994 4.550503 4.944997 10.729441 4.595764 42 H 7.129331 6.249627 8.280944 14.926803 7.140271 43 H 6.715135 6.103010 7.438729 14.689732 6.986872 44 H 3.263699 3.958505 4.077597 10.951241 4.120688 45 H 2.520375 4.181392 2.755489 9.195450 3.746159 46 H 5.635922 6.957631 3.005710 9.656283 6.662362 47 H 6.638055 7.923501 3.472892 10.549285 7.743677 48 H 6.092835 6.951967 4.187347 11.338541 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976453 2.526699 1.506845 2.481719 17 C 7.236348 4.808040 4.826090 3.916754 4.665898 18 C 6.680746 4.390958 4.277090 3.673236 4.351179 19 C 10.349749 8.951811 8.927772 8.921265 9.276831 20 C 7.383734 5.363034 5.287828 4.937676 5.488938 21 C 8.362301 6.396940 6.525170 6.143801 6.775064 22 C 9.233760 7.471601 7.589848 7.341023 7.892039 23 C 9.233186 7.660965 7.624627 7.539663 7.941806 24 C 8.356031 6.823507 6.599955 6.600225 6.884447 25 C 7.388625 5.631521 5.348157 5.240417 5.573913 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728505 3.582608 2.535950 3.621159 3.663564 28 C 4.389204 4.717837 3.805916 4.764107 4.653950 29 C 4.697243 5.075127 4.347948 5.118542 5.094459 30 C 4.367897 4.385602 3.844191 4.417132 4.637187 31 C 3.678107 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222115 6.633789 7.634827 33 H 1.080397 2.862560 3.591020 4.876495 5.919300 34 H 4.378167 2.658182 1.930824 2.489939 3.086001 35 H 4.917049 2.740301 2.164063 1.091867 2.153751 36 H 8.159784 5.769115 5.885546 4.952577 5.662551 37 H 8.604633 6.548557 6.813266 6.306129 7.047892 38 H 10.066960 8.330095 8.549218 8.270340 8.869596 39 H 8.604172 7.280093 6.942023 7.076630 7.227366 40 H 6.845675 5.148798 4.635739 4.618394 4.802849 41 H 4.016012 3.827848 2.732284 3.865169 3.817035 42 H 5.527471 6.121990 5.430737 6.168616 6.057670 43 H 5.013229 5.061997 4.689608 5.088482 5.348191 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181211 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295907 6.771167 27 C 4.878296 7.245451 6.566108 10.540950 7.384107 28 C 6.127901 8.532494 7.914709 11.877404 8.761555 29 C 6.575930 8.988851 8.556218 12.919437 9.553525 30 C 5.869397 8.216844 7.963502 12.729697 9.095427 31 C 4.530376 6.859200 6.612005 11.484812 7.766190 32 H 6.772560 7.962729 7.060498 8.854788 7.138078 33 H 5.741494 7.651105 7.229806 11.268222 8.081977 34 H 2.451169 4.201301 3.186770 7.100562 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672084 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786973 6.927986 42 H 7.639254 10.054215 9.631883 13.937846 10.623509 43 H 6.509481 8.771562 8.658744 13.616882 9.865588 44 H 3.391318 5.163536 5.013868 9.865001 6.126693 45 H 2.566225 3.952371 3.545707 8.111439 4.479857 46 H 2.769555 4.794069 4.199602 8.596584 5.102675 47 H 2.685485 4.465470 4.391186 9.443553 5.585746 48 H 3.436835 5.699225 5.407532 10.257523 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075601 9.032092 7.931291 6.723574 27 C 8.708505 9.616680 9.375174 8.161162 7.077487 28 C 10.088633 10.998333 10.734667 9.499881 8.439007 29 C 10.842946 11.851620 11.714369 10.535078 9.393698 30 C 10.318477 11.425881 11.450525 10.366115 9.137300 31 C 8.964459 10.094443 10.178189 9.144780 7.885513 32 H 7.904238 8.342060 8.066671 7.310017 6.814867 33 H 9.087717 10.044240 10.101188 9.207073 8.159282 34 H 5.113547 6.002993 5.845742 4.732419 3.546449 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246078 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065234 8.692095 7.425249 6.442466 42 H 11.919792 12.917800 12.752302 11.552658 10.432631 43 H 11.041170 12.200674 12.309052 11.271457 10.010174 44 H 7.081483 8.234127 8.545216 7.775765 6.546549 45 H 5.411427 6.506042 6.802094 6.089265 4.906373 46 H 6.455910 7.444834 7.324662 6.170925 4.939790 47 H 6.780477 7.938249 8.093233 7.130934 5.817641 48 H 7.837401 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628039 6.451509 7.214091 7.222851 33 H 3.154587 3.663407 4.068305 4.068394 3.605797 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092297 36 H 7.308901 8.320945 9.602676 10.028797 9.212818 37 H 8.334132 9.147351 10.513022 11.153256 10.504693 38 H 10.051037 10.637754 12.021089 12.844290 12.372095 39 H 8.156037 8.202207 9.488762 10.616708 10.588980 40 H 5.909358 6.146835 7.486501 8.491042 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913690 4.968194 4.034062 45 H 3.460707 4.489027 5.708188 6.127789 5.421315 46 H 3.319653 3.649655 4.729933 5.436235 5.220043 47 H 4.008904 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194832 3.928989 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996793 4.958494 0.000000 35 H 2.825994 7.126516 4.790435 3.490808 0.000000 36 H 7.857976 8.771453 8.579798 5.241506 5.210259 37 H 9.129047 8.364950 9.264306 5.641469 6.806734 38 H 11.025367 9.094124 10.880910 7.025239 8.932640 39 H 9.443116 7.357996 9.480485 5.016872 8.082115 40 H 7.133601 6.455988 7.577516 2.762995 5.631867 41 H 3.363282 5.287715 4.219926 3.180649 4.520109 42 H 3.383830 7.994877 4.832791 6.932983 6.050647 43 H 2.132291 8.009849 4.112019 6.554897 4.560612 44 H 2.795306 5.157570 2.687341 3.642212 2.566843 45 H 4.096929 4.596040 3.788580 2.556630 3.026865 46 H 4.243605 7.405488 6.247125 2.661314 3.059937 47 H 4.431359 8.590072 6.841758 3.892255 2.515895 48 H 3.072644 7.889570 5.747167 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108620 7.363614 5.465900 42 H 11.090127 12.235560 13.915621 11.593424 9.509792 43 H 9.718462 11.143419 13.114943 11.547307 9.242500 44 H 6.059224 7.091802 9.038689 8.290290 6.108936 45 H 4.860862 5.513451 7.322384 6.659473 4.598407 46 H 5.801912 6.886821 8.469249 6.397747 4.060304 47 H 5.352692 6.962111 8.866995 7.550233 5.159923 48 H 6.692474 8.111261 9.929697 8.104845 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508142 0.000000 45 H 4.571878 7.185465 6.066508 1.770685 0.000000 46 H 3.490946 6.390438 6.053681 4.763553 4.408175 47 H 4.893987 6.873572 5.987126 4.914533 4.827103 48 H 3.557201 5.135108 4.549719 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780372944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000006 -0.000008 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000195 -0.000000129 2 9 0.000000289 0.000000687 0.000000345 3 9 0.000000094 0.000000643 0.000000112 4 8 -0.000000023 0.000000068 -0.000000028 5 7 0.000000440 -0.000000032 0.000000416 6 7 0.000000282 -0.000000232 0.000000318 7 7 0.000000502 -0.000000059 0.000000670 8 7 -0.000000142 -0.000000101 -0.000000151 9 7 -0.000000484 -0.000001469 -0.000000707 10 6 0.000000419 -0.000000470 0.000000604 11 6 0.000000345 0.000000008 0.000000531 12 6 0.000000075 0.000000048 0.000000337 13 6 0.000000067 0.000000373 0.000000011 14 6 -0.000000037 0.000000341 0.000000037 15 6 -0.000000172 0.000000559 -0.000000201 16 6 -0.000000188 0.000000215 -0.000000165 17 6 -0.000000121 -0.000000114 -0.000000173 18 6 -0.000000142 -0.000000225 -0.000000173 19 6 -0.000000384 -0.000001273 -0.000000579 20 6 -0.000000203 -0.000000503 -0.000000421 21 6 -0.000000211 -0.000000658 -0.000000352 22 6 -0.000000293 -0.000000929 -0.000000422 23 6 -0.000000405 -0.000000972 -0.000000607 24 6 -0.000000376 -0.000000812 -0.000000515 25 6 -0.000000366 -0.000000560 -0.000000381 26 6 0.000000157 0.000000465 0.000000201 27 6 0.000000016 0.000000475 0.000000174 28 6 0.000000123 0.000000630 0.000000240 29 6 0.000000245 0.000000884 0.000000271 30 6 0.000000224 0.000000891 0.000000415 31 6 0.000000209 0.000000668 0.000000393 32 1 0.000000417 -0.000000524 0.000000505 33 1 0.000000492 0.000000226 0.000000632 34 1 -0.000000017 -0.000000082 -0.000000058 35 1 0.000000043 0.000000506 0.000000091 36 1 -0.000000176 -0.000000185 -0.000000215 37 1 -0.000000193 -0.000000622 -0.000000260 38 1 -0.000000285 -0.000001069 -0.000000446 39 1 -0.000000426 -0.000000871 -0.000000587 40 1 -0.000000297 -0.000000419 -0.000000427 41 1 0.000000006 0.000000302 -0.000000002 42 1 0.000000234 0.000001030 0.000000366 43 1 0.000000327 0.000001050 0.000000470 44 1 0.000000332 0.000000252 0.000000417 45 1 0.000000234 -0.000000020 0.000000240 46 1 -0.000000263 0.000000391 -0.000000326 47 1 -0.000000257 0.000000599 -0.000000313 48 1 -0.000000149 0.000000693 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000033 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= -6.37D-12 DEPred=-3.51D-11 R= 1.81D-01 Trust test= 1.81D-01 RLast= 5.46D-05 DXMaxT set to 8.88D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00241 0.00286 0.00345 0.00372 0.00787 Eigenvalues --- 0.00974 0.01099 0.01221 0.01399 0.01630 Eigenvalues --- 0.01811 0.01883 0.02014 0.02111 0.02123 Eigenvalues --- 0.02175 0.02188 0.02212 0.02222 0.02224 Eigenvalues --- 0.02235 0.02238 0.02252 0.02259 0.02264 Eigenvalues --- 0.02274 0.02285 0.02297 0.02302 0.02325 Eigenvalues --- 0.02419 0.02500 0.02531 0.03257 0.04398 Eigenvalues --- 0.04608 0.04911 0.05135 0.05339 0.05517 Eigenvalues --- 0.05603 0.05970 0.06632 0.06746 0.07033 Eigenvalues --- 0.07180 0.08447 0.08580 0.09520 0.12601 Eigenvalues --- 0.14605 0.15639 0.15769 0.15941 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16036 0.16047 0.16163 0.16942 0.17396 Eigenvalues --- 0.18815 0.19288 0.20774 0.22029 0.22211 Eigenvalues --- 0.22509 0.22962 0.23236 0.23350 0.23702 Eigenvalues --- 0.24117 0.24497 0.24819 0.24888 0.24994 Eigenvalues --- 0.25005 0.25219 0.25718 0.25818 0.26420 Eigenvalues --- 0.27380 0.28987 0.29537 0.30176 0.30495 Eigenvalues --- 0.32804 0.33328 0.33820 0.34545 0.34670 Eigenvalues --- 0.34725 0.34916 0.34996 0.35168 0.35472 Eigenvalues --- 0.35532 0.35567 0.35586 0.35605 0.35633 Eigenvalues --- 0.35800 0.35948 0.36084 0.36240 0.36782 Eigenvalues --- 0.38425 0.40226 0.40647 0.42415 0.42686 Eigenvalues --- 0.43266 0.43564 0.45984 0.46113 0.46709 Eigenvalues --- 0.46892 0.47054 0.47290 0.47682 0.47793 Eigenvalues --- 0.48486 0.48916 0.49325 0.51454 0.51976 Eigenvalues --- 0.52607 0.53174 0.53994 0.55645 0.59978 Eigenvalues --- 0.64532 0.66397 1.30720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.45139084D-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= 2.41190165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 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 0.000026 0.000004 NO Predicted change in Energy=-1.046838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927026 6.670893 2 9 0 -1.997759 10.815088 2.821745 3 9 0 2.359746 9.388046 -0.061912 4 8 0 1.085627 8.421242 4.461235 5 7 0 1.126768 11.192986 5.092108 6 7 0 2.133665 10.914658 5.950891 7 7 0 2.715826 12.606095 4.574911 8 7 0 -0.490483 7.381932 6.489617 9 7 0 3.766028 4.254066 11.994203 10 6 0 3.058696 11.785228 5.601521 11 6 0 1.495591 12.200623 4.282500 12 6 0 -0.102815 10.427997 5.112370 13 6 0 -0.055575 9.191728 4.175585 14 6 0 -1.349481 8.336411 4.371340 15 6 0 -1.363210 7.113825 3.443057 16 6 0 -1.475573 7.878472 5.801366 17 6 0 -2.192671 7.231321 8.033139 18 6 0 -0.873233 7.015049 7.765430 19 6 0 2.984001 4.723197 11.281807 20 6 0 0.122015 6.432874 8.683169 21 6 0 -0.114139 6.374135 10.060772 22 6 0 0.817849 5.812399 10.915237 23 6 0 2.013697 5.303861 10.399537 24 6 0 2.264828 5.364876 9.026415 25 6 0 1.323769 5.925783 8.179830 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174699 9.300940 1.960739 28 6 0 1.276530 9.742012 0.653131 29 6 0 0.310461 10.530604 0.055139 30 6 0 -0.801525 10.887481 0.807235 31 6 0 -0.900507 10.445490 2.113004 32 1 0 4.012324 11.835296 6.108014 33 1 0 0.851225 12.602839 3.514208 34 1 0 0.925572 7.985651 5.320493 35 1 0 -2.207848 8.969386 4.137409 36 1 0 -2.742827 7.006221 8.933927 37 1 0 -1.027311 6.785535 10.475286 38 1 0 0.628424 5.772830 11.981490 39 1 0 3.192702 4.971047 8.628290 40 1 0 1.513350 5.968192 7.114575 41 1 0 1.952445 8.686515 2.392892 42 1 0 0.429442 10.854613 -0.971499 43 1 0 -1.592429 11.502718 0.395396 44 1 0 -0.928572 11.082707 4.834566 45 1 0 -0.245215 10.104488 6.142785 46 1 0 -0.478084 6.499643 3.616353 47 1 0 -2.251506 6.506128 3.627329 48 1 0 -1.372637 7.422593 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910690 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476887 3.880725 5.598389 2.842932 0.000000 6 N 5.963109 5.183641 6.207693 3.087813 1.352337 7 N 7.660939 5.338462 5.655329 4.492601 2.188486 8 N 2.551573 5.245162 7.420972 2.771033 4.369516 9 N 9.342945 12.665000 13.178971 9.016403 10.136726 10 C 7.242478 5.851159 6.189465 4.063208 2.083890 11 C 6.630846 4.031998 5.247024 3.805750 1.344183 12 C 4.116092 2.997935 5.823993 2.421453 1.448273 13 C 4.044520 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848550 15 C 3.699067 3.806314 5.596185 2.956827 5.055583 16 C 1.735330 4.215985 7.167043 2.941139 4.273316 17 C 1.718774 6.327716 9.534453 4.992158 5.946690 18 C 2.540405 6.335998 8.794916 4.090503 5.348066 19 C 8.188603 11.554294 12.281305 7.987463 9.144389 20 C 3.985330 7.619287 9.498259 4.765174 6.046811 21 C 4.700654 8.699057 10.847695 6.081521 7.031984 22 C 6.073185 9.922659 11.647339 6.966485 7.934418 23 C 6.759168 10.192563 11.235757 6.770732 7.977296 24 C 6.291673 9.293674 9.939446 5.618964 7.123259 25 C 4.977410 7.977902 8.999268 4.484638 6.108704 26 C 5.271425 2.370688 3.620220 2.358994 3.017031 27 C 6.426980 3.619180 2.345856 2.652222 3.658908 28 C 7.589225 4.071283 1.345338 4.035162 4.672502 29 C 7.832706 3.614266 2.349193 4.946107 5.145500 30 C 6.919359 2.344028 3.605184 4.795351 4.708693 31 C 5.605977 1.357526 4.059273 3.681915 3.680171 32 H 8.027191 6.925423 6.840177 4.788863 3.125870 33 H 6.817607 3.433988 5.039758 4.293898 2.133864 34 H 4.129598 4.774444 5.744027 0.976566 3.221745 35 H 2.845340 2.276340 6.218720 3.354444 4.120135 36 H 2.454349 7.240259 10.612938 6.055106 6.874761 37 H 4.424470 8.703777 11.370037 6.580946 7.283150 38 H 6.770438 10.780636 12.692942 7.986072 8.780092 39 H 7.115399 9.737025 9.783829 5.805856 7.448839 40 H 4.918648 7.365370 7.994607 3.638766 5.615897 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864407 4.503506 2.589255 5.988862 6.112945 43 H 7.354131 2.554271 4.505625 5.761816 5.435906 44 H 4.186244 2.294827 6.136808 3.358537 2.074346 45 H 3.532766 3.821736 6.767376 2.726182 2.042324 46 H 4.196424 4.643692 5.470447 2.617548 5.175024 47 H 3.436266 4.390955 6.571118 3.936942 5.960281 48 H 4.593235 3.475725 4.882342 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421713 0.000000 9 N 9.140553 11.220749 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903792 0.000000 11 C 2.200994 1.318668 5.660003 11.303673 2.087024 12 C 2.437581 3.602458 3.365354 10.022225 3.475125 13 C 3.303479 4.415656 2.969722 10.005795 4.296303 14 C 4.612445 5.899013 2.477096 10.046990 5.730594 15 C 5.741403 6.934310 3.180419 10.373495 6.784853 16 C 4.718833 6.436026 1.300248 8.886053 5.988512 17 C 6.051439 8.058590 2.302734 7.749849 7.363945 18 C 5.247946 7.370247 1.381593 6.857718 6.549593 19 C 8.214373 10.353475 6.488913 1.157220 9.063305 20 C 5.621252 7.855845 2.467293 5.384142 6.838738 21 C 6.523810 8.771585 3.729670 4.825820 7.696215 22 C 7.239417 9.484533 4.874555 3.504900 8.302509 23 C 7.161417 9.367063 5.086922 2.591465 8.131488 24 C 6.346348 8.512023 4.253892 3.506461 7.319906 25 C 5.523855 7.717501 2.875535 4.827909 6.632551 26 C 4.034174 4.378972 4.429817 11.345655 4.667261 27 C 4.409651 4.486983 5.192895 11.526331 4.793373 28 C 5.493272 5.065066 6.538874 12.842704 5.642465 29 C 6.183160 5.524652 7.208201 13.923976 6.315792 30 C 5.922270 5.433302 6.683942 13.784520 6.220324 31 C 4.914845 4.879249 5.358008 12.559792 5.444258 32 H 2.098004 2.150684 6.344553 9.601195 1.080948 33 H 3.229866 2.145189 6.157200 12.251873 3.146155 34 H 3.230476 5.010928 1.933013 8.156674 4.366461 35 H 5.091320 6.136743 3.316961 10.938493 6.148908 36 H 6.924923 8.953016 3.344975 7.700963 8.222013 37 H 6.892864 9.094196 4.065640 5.629525 8.089868 38 H 8.066738 10.291169 5.831108 3.485881 9.097205 39 H 6.604282 8.657439 4.894093 3.488858 7.457369 40 H 5.119227 7.208162 2.530727 5.641237 6.206072 41 H 4.202002 4.550501 4.944996 10.729439 4.595771 42 H 7.129339 6.249632 8.280944 14.926803 7.140282 43 H 6.715141 6.103019 7.438730 14.689736 6.986882 44 H 3.263697 3.958506 4.077603 10.951256 4.120687 45 H 2.520371 4.181391 2.755497 9.195466 3.746156 46 H 5.635926 6.957632 3.005700 9.656265 6.662365 47 H 6.638057 7.923502 3.472885 10.549269 7.743680 48 H 6.092839 6.951970 4.187340 11.338527 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562068 1.535127 0.000000 16 C 5.460381 2.976451 2.526698 1.506845 2.481720 17 C 7.236334 4.808027 4.826085 3.916754 4.665904 18 C 6.680741 4.390955 4.277088 3.673235 4.351177 19 C 10.349761 8.951823 8.927776 8.921263 9.276818 20 C 7.383734 5.363037 5.287828 4.937674 5.488931 21 C 8.362274 6.396922 6.525158 6.143797 6.775063 22 C 9.233740 7.471589 7.589839 7.341019 7.892035 23 C 9.233196 7.660975 7.624630 7.539661 7.941794 24 C 8.356069 6.823538 6.599971 6.600225 6.884430 25 C 7.388661 5.631552 5.348174 5.240419 5.573896 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728499 3.582607 2.535950 3.621159 3.663567 28 C 4.389199 4.717836 3.805916 4.764108 4.653953 29 C 4.697241 5.075126 4.347947 5.118543 5.094462 30 C 4.367900 4.385602 3.844191 4.417132 4.637189 31 C 3.678110 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222120 6.633791 7.634832 33 H 1.080397 2.862560 3.591014 4.876493 5.919296 34 H 4.378166 2.658185 1.930825 2.489937 3.085996 35 H 4.917052 2.740302 2.164064 1.091867 2.153751 36 H 8.159765 5.769100 5.885540 4.952577 5.662559 37 H 8.604580 6.548518 6.813242 6.306121 7.047897 38 H 10.066923 8.330072 8.549202 8.270335 8.869595 39 H 8.604234 7.280140 6.942048 7.076633 7.227343 40 H 6.845740 5.148852 4.635771 4.618398 4.802824 41 H 4.016003 3.827846 2.732284 3.865170 3.817037 42 H 5.527470 6.121990 5.430737 6.168617 6.057673 43 H 5.013234 5.061998 4.689609 5.088483 5.348193 44 H 2.726001 1.089814 2.184532 2.816715 4.228148 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069622 4.220291 2.781830 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418695 25 C 4.160097 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254602 5.764201 10.295909 6.771166 27 C 4.878296 7.245449 6.566107 10.540949 7.384105 28 C 6.127901 8.532493 7.914708 11.877403 8.761553 29 C 6.575929 8.988849 8.556217 12.919437 9.553523 30 C 5.869397 8.216841 7.963501 12.729700 9.095427 31 C 4.530375 6.859195 6.612003 11.484816 7.766190 32 H 6.772556 7.962704 7.060488 8.854803 7.138074 33 H 5.741491 7.651094 7.229802 11.268233 8.081978 34 H 2.451168 4.201297 3.186767 7.100563 3.790041 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820889 2.742420 2.723919 4.581959 2.158009 38 H 6.859625 5.067075 4.644700 2.672083 3.401621 39 H 6.183642 5.870715 4.631879 2.673226 3.401334 40 H 3.782506 4.021672 2.686132 4.591149 2.147611 41 H 4.901218 7.149262 6.296222 9.786971 6.927984 42 H 7.639254 10.054214 9.631881 13.937845 10.623507 43 H 6.509480 8.771559 8.658742 13.616885 9.865588 44 H 3.391317 5.163524 5.013867 9.865014 6.126698 45 H 2.566222 3.952355 3.545704 8.111453 4.479862 46 H 2.769555 4.794075 4.199598 8.596567 5.102666 47 H 2.685486 4.465481 4.391186 9.443538 5.585740 48 H 3.436835 5.699231 5.407530 10.257509 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035563 9.075591 9.032093 7.931304 6.723588 27 C 8.708491 9.616668 9.375173 8.161173 7.077499 28 C 10.088620 10.998321 10.734665 9.499891 8.439018 29 C 10.842934 11.851609 11.714369 10.535088 9.393709 30 C 10.318466 11.425872 11.450526 10.366127 9.137312 31 C 8.964448 10.094434 10.178191 9.144793 7.885527 32 H 7.904194 8.342025 8.066681 7.310071 6.814917 33 H 9.087694 10.044224 10.101197 9.207106 8.159314 34 H 5.113534 6.002982 5.845743 4.732433 3.546466 35 H 6.797438 8.066000 8.394746 7.543188 6.170656 36 H 2.929046 4.246082 5.260282 5.270595 4.274717 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271290 9.065220 8.692092 7.425260 6.442478 42 H 11.919780 12.917790 12.752301 11.552668 10.432641 43 H 11.041160 12.200666 12.309055 11.271470 10.010186 44 H 7.081467 8.234118 8.545227 7.775795 6.546579 45 H 5.411408 6.506031 6.802106 6.089299 4.906408 46 H 6.455907 7.444827 7.324647 6.170901 4.939768 47 H 6.780483 7.938250 8.093220 7.130909 5.817616 48 H 7.837399 8.942069 8.944585 7.837200 6.554270 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638040 5.628052 6.451523 7.214104 7.222863 33 H 3.154578 3.663392 4.068289 4.068383 3.605793 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308896 8.320943 9.602674 10.028794 9.212815 37 H 8.334109 9.147328 10.512999 11.153234 10.504672 38 H 10.051020 10.637735 12.021071 12.844273 12.372080 39 H 8.156059 8.202228 9.488782 10.616728 10.589001 40 H 5.909386 6.146862 7.486525 8.491065 8.327099 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319656 3.649660 4.729938 5.436240 5.220046 47 H 4.008904 4.725185 5.635942 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239613 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482868 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996799 4.958489 0.000000 35 H 2.825993 7.126518 4.790437 3.490808 0.000000 36 H 7.857971 8.771421 8.579784 5.241501 5.210259 37 H 9.129025 8.364872 9.264260 5.641446 6.806728 38 H 11.025352 9.094064 10.880879 7.025222 8.932637 39 H 9.443138 7.358091 9.480538 5.016896 8.082120 40 H 7.133626 6.456079 7.577572 2.763034 5.631873 41 H 3.363282 5.287727 4.219908 3.180648 4.520109 42 H 3.383830 7.994891 4.832780 6.932983 6.050646 43 H 2.132291 8.009861 4.112019 6.554897 4.560612 44 H 2.795306 5.157569 2.687346 3.642215 2.566846 45 H 4.096929 4.596036 3.788582 2.556634 3.026866 46 H 4.243608 7.405494 6.247120 2.661308 3.059937 47 H 4.431359 8.590076 6.841756 3.892251 2.515895 48 H 3.072646 7.889577 5.747163 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282185 4.950988 4.296781 0.000000 40 H 4.743689 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821437 10.108600 7.363635 5.465928 42 H 11.090125 12.235538 13.915604 11.593443 9.509814 43 H 9.718458 11.143400 13.114930 11.547327 9.242522 44 H 6.059209 7.091766 9.038669 8.290334 6.108984 45 H 4.860843 5.513409 7.322361 6.659522 4.598465 46 H 5.801919 6.886823 8.469245 6.397717 4.060271 47 H 5.352707 6.962128 8.867002 7.550198 5.159884 48 H 6.692482 8.111263 9.929695 8.104824 5.718816 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490951 6.390443 6.053685 4.763555 4.408174 47 H 4.893989 6.873574 5.987127 4.914534 4.827102 48 H 3.557201 5.135111 4.549722 4.420182 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779948332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 0.000010 -0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000334 0.000000184 0.000000045 2 9 0.000000291 0.000000702 0.000000403 3 9 0.000000118 0.000000608 0.000000096 4 8 0.000000078 -0.000000046 0.000000003 5 7 0.000000149 0.000000053 0.000000240 6 7 0.000000378 -0.000000462 0.000000551 7 7 0.000000459 -0.000000349 0.000000698 8 7 -0.000000254 0.000000035 -0.000000204 9 7 -0.000000469 -0.000001440 -0.000000708 10 6 0.000000383 -0.000000116 0.000000243 11 6 0.000000564 0.000000114 0.000000811 12 6 0.000000301 -0.000000005 0.000000275 13 6 -0.000000062 0.000000287 0.000000176 14 6 0.000000023 0.000000403 -0.000000111 15 6 -0.000000205 0.000000607 -0.000000162 16 6 0.000000427 -0.000000025 0.000000166 17 6 -0.000000255 -0.000000127 -0.000000195 18 6 -0.000000114 -0.000000131 -0.000000521 19 6 -0.000000623 -0.000001174 -0.000000779 20 6 -0.000000265 -0.000000508 -0.000000247 21 6 -0.000000245 -0.000000745 -0.000000308 22 6 -0.000000204 -0.000001052 -0.000000567 23 6 -0.000000236 -0.000001048 -0.000000434 24 6 -0.000000347 -0.000000746 -0.000000274 25 6 -0.000000260 -0.000000518 -0.000000489 26 6 0.000000077 0.000000489 0.000000248 27 6 0.000000281 0.000000381 -0.000000034 28 6 -0.000000082 0.000000747 0.000000254 29 6 0.000000262 0.000000846 0.000000315 30 6 0.000000382 0.000000852 0.000000352 31 6 0.000000060 0.000000820 0.000000238 32 1 0.000000386 -0.000000587 0.000000491 33 1 0.000000461 0.000000287 0.000000645 34 1 -0.000000085 -0.000000056 -0.000000084 35 1 -0.000000006 0.000000579 0.000000057 36 1 -0.000000168 -0.000000193 -0.000000244 37 1 -0.000000218 -0.000000721 -0.000000284 38 1 -0.000000343 -0.000001144 -0.000000459 39 1 -0.000000391 -0.000000764 -0.000000595 40 1 -0.000000269 -0.000000325 -0.000000424 41 1 -0.000000011 0.000000287 0.000000019 42 1 0.000000230 0.000001011 0.000000418 43 1 0.000000337 0.000001045 0.000000520 44 1 0.000000256 0.000000297 0.000000352 45 1 0.000000176 -0.000000038 0.000000326 46 1 -0.000000228 0.000000393 -0.000000310 47 1 -0.000000263 0.000000596 -0.000000302 48 1 -0.000000143 0.000000698 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000130 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= 2.23D-11 DEPred=-1.05D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00070 0.00294 0.00312 0.00419 0.00798 Eigenvalues --- 0.00915 0.01058 0.01141 0.01576 0.01662 Eigenvalues --- 0.01815 0.01887 0.02036 0.02111 0.02124 Eigenvalues --- 0.02175 0.02189 0.02212 0.02222 0.02231 Eigenvalues --- 0.02234 0.02236 0.02251 0.02260 0.02264 Eigenvalues --- 0.02277 0.02296 0.02302 0.02328 0.02392 Eigenvalues --- 0.02426 0.02494 0.02562 0.03279 0.04300 Eigenvalues --- 0.04618 0.05136 0.05152 0.05505 0.05548 Eigenvalues --- 0.05615 0.05990 0.06579 0.06689 0.07106 Eigenvalues --- 0.08330 0.08441 0.08699 0.09588 0.12609 Eigenvalues --- 0.14473 0.15544 0.15843 0.15972 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16029 0.16052 0.16247 0.17313 0.17446 Eigenvalues --- 0.18929 0.19165 0.20228 0.21479 0.22030 Eigenvalues --- 0.22493 0.22983 0.23328 0.23559 0.23725 Eigenvalues --- 0.24123 0.24470 0.24753 0.24964 0.25002 Eigenvalues --- 0.25019 0.25244 0.25800 0.25846 0.26466 Eigenvalues --- 0.27993 0.29192 0.29555 0.30103 0.30372 Eigenvalues --- 0.32904 0.33713 0.33939 0.34588 0.34702 Eigenvalues --- 0.34726 0.34907 0.34981 0.35120 0.35493 Eigenvalues --- 0.35534 0.35567 0.35596 0.35599 0.35656 Eigenvalues --- 0.35806 0.36020 0.36047 0.36287 0.36636 Eigenvalues --- 0.38740 0.40032 0.40364 0.42332 0.42623 Eigenvalues --- 0.43026 0.43583 0.45065 0.46109 0.46682 Eigenvalues --- 0.47049 0.47146 0.47329 0.47570 0.47935 Eigenvalues --- 0.48443 0.48672 0.49592 0.51911 0.52109 Eigenvalues --- 0.52670 0.53043 0.54015 0.55681 0.59724 Eigenvalues --- 0.64347 0.66998 1.30175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.08611714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17894 0.82106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 0.00000 1.88841 A39 1.98314 0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 -0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 -0.00000 0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 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-0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.826487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927012 6.670889 2 9 0 -1.997753 10.815098 2.821752 3 9 0 2.359736 9.388036 -0.061918 4 8 0 1.085624 8.421234 4.461231 5 7 0 1.126778 11.192980 5.092106 6 7 0 2.133682 10.914644 5.950879 7 7 0 2.715837 12.606085 4.574902 8 7 0 -0.490485 7.381937 6.489620 9 7 0 3.766032 4.254087 11.994211 10 6 0 3.058713 11.785211 5.601505 11 6 0 1.495598 12.200619 4.282500 12 6 0 -0.102807 10.427995 5.112372 13 6 0 -0.055574 9.191727 4.175586 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363222 7.113831 3.443056 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192677 7.231307 8.033134 18 6 0 -0.873237 7.015046 7.765430 19 6 0 2.984004 4.723214 11.281814 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114157 6.374104 10.060769 22 6 0 0.817832 5.812373 10.915236 23 6 0 2.013698 5.303872 10.399542 24 6 0 2.264846 5.364919 9.026424 25 6 0 1.323784 5.925820 8.179837 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174694 9.300934 1.960737 28 6 0 1.276524 9.742007 0.653129 29 6 0 0.310458 10.530605 0.055140 30 6 0 -0.801524 10.887487 0.807239 31 6 0 -0.900506 10.445495 2.113008 32 1 0 4.012346 11.835274 6.107990 33 1 0 0.851228 12.602843 3.514216 34 1 0 0.925570 7.985647 5.320492 35 1 0 -2.207848 8.969395 4.137415 36 1 0 -2.742835 7.006200 8.933919 37 1 0 -1.027345 6.785475 10.475280 38 1 0 0.628393 5.772780 11.981485 39 1 0 3.192734 4.971118 8.628304 40 1 0 1.513378 5.968252 7.114586 41 1 0 1.952438 8.686505 2.392887 42 1 0 0.429437 10.854614 -0.971498 43 1 0 -1.592426 11.502729 0.395403 44 1 0 -0.928563 11.082707 4.834571 45 1 0 -0.245205 10.104486 6.142787 46 1 0 -0.478097 6.499645 3.616349 47 1 0 -2.251520 6.506138 3.627330 48 1 0 -1.372651 7.422602 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476903 3.880721 5.598390 2.842934 0.000000 6 N 5.963128 5.183637 6.207685 3.087809 1.352338 7 N 7.660956 5.338455 5.655329 4.492604 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369512 9 N 9.342946 12.664994 13.178973 9.016401 10.136713 10 C 7.242498 5.851154 6.189457 4.063206 2.083890 11 C 6.630860 4.031992 5.247030 3.805756 1.344183 12 C 4.116107 2.997934 5.823993 2.421454 1.448272 13 C 4.044525 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806313 5.596183 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273319 17 C 1.718774 6.327721 9.534454 4.992161 5.946704 18 C 2.540405 6.335999 8.794917 4.090505 5.348071 19 C 8.188604 11.554289 12.281307 7.987462 9.144378 20 C 3.985330 7.619285 9.498261 4.765175 6.046810 21 C 4.700653 8.699064 10.847706 6.081533 7.032006 22 C 6.073185 9.922664 11.647349 6.966495 7.934433 23 C 6.759169 10.192559 11.235759 6.770732 7.977287 24 C 6.291675 9.293662 9.939438 5.618951 7.123227 25 C 4.977412 7.977890 8.999259 4.484623 6.108672 26 C 5.271429 2.370688 3.620220 2.358994 3.017030 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832708 3.614266 2.349193 4.946107 5.145498 30 C 6.919362 2.344028 3.605184 4.795351 4.708690 31 C 5.605982 1.357526 4.059273 3.681915 3.680168 32 H 8.027212 6.925417 6.840164 4.788860 3.125870 33 H 6.817618 3.433982 5.039773 4.293906 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221743 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240265 10.612938 6.055110 6.874778 37 H 4.424468 8.703794 11.370055 6.580966 7.283193 38 H 6.770437 10.780646 12.692958 7.986087 8.780120 39 H 7.115401 9.737006 9.783813 5.805834 7.448788 40 H 4.918651 7.365350 7.994588 3.638734 5.615841 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112943 43 H 7.354135 2.554271 4.505625 5.761816 5.435903 44 H 4.186259 2.294825 6.136809 3.358537 2.074346 45 H 3.532785 3.821736 6.767376 2.726183 2.042325 46 H 4.196415 4.643691 5.470443 2.617547 5.175024 47 H 3.436250 4.390955 6.571116 3.936942 5.960281 48 H 4.593226 3.475724 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421711 0.000000 9 N 9.140538 11.220736 7.629017 0.000000 10 C 1.317434 1.358423 5.724891 9.903778 0.000000 11 C 2.200994 1.318668 5.660001 11.303660 2.087024 12 C 2.437581 3.602458 3.365349 10.022213 3.475125 13 C 3.303476 4.415656 2.969721 10.005791 4.296300 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741401 6.934309 3.180425 10.373506 6.784851 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051457 8.058605 2.302734 7.749850 7.363964 18 C 5.247954 7.370254 1.381593 6.857718 6.549601 19 C 8.214360 10.353465 6.488913 1.157220 9.063294 20 C 5.621253 7.855846 2.467293 5.384142 6.838741 21 C 6.523839 8.771613 3.729672 4.825820 7.696247 22 C 7.239439 9.484555 4.874557 3.504900 8.302535 23 C 7.161408 9.367056 5.086922 2.591465 8.131480 24 C 6.346308 8.511987 4.253890 3.506461 7.319866 25 C 5.523817 7.717468 2.875532 4.827909 6.632514 26 C 4.034168 4.378969 4.429816 11.345652 4.667254 27 C 4.409643 4.486982 5.192895 11.526331 4.793366 28 C 5.493264 5.065064 6.538875 12.842704 5.642456 29 C 6.183152 5.524646 7.208201 13.923975 6.315783 30 C 5.922263 5.433295 6.683942 13.784516 6.220316 31 C 4.914840 4.879243 5.358007 12.559788 5.444251 32 H 2.098004 2.150684 6.344551 9.601180 1.080948 33 H 3.229866 2.145189 6.157198 12.251862 3.146155 34 H 3.230471 5.010928 1.933013 8.156671 4.366458 35 H 5.091319 6.136741 3.316961 10.938492 6.148906 36 H 6.924946 8.953036 3.344975 7.700965 8.222037 37 H 6.892918 9.094249 4.065645 5.629524 8.089926 38 H 8.066776 10.291208 5.831111 3.485881 9.097248 39 H 6.604218 8.657379 4.894090 3.488859 7.457301 40 H 5.119158 7.208101 2.530722 5.641237 6.206004 41 H 4.201995 4.550503 4.944997 10.729440 4.595765 42 H 7.129331 6.249627 8.280944 14.926802 7.140272 43 H 6.715135 6.103011 7.438729 14.689732 6.986873 44 H 3.263699 3.958505 4.077598 10.951243 4.120688 45 H 2.520375 4.181392 2.755490 9.195453 3.746158 46 H 5.635923 6.957632 3.005708 9.656279 6.662363 47 H 6.638056 7.923502 3.472891 10.549282 7.743678 48 H 6.092835 6.951968 4.187345 11.338538 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481719 17 C 7.236346 4.808037 4.826089 3.916754 4.665899 18 C 6.680745 4.390957 4.277090 3.673236 4.351179 19 C 10.349751 8.951812 8.927772 8.921264 9.276828 20 C 7.383734 5.363034 5.287828 4.937675 5.488936 21 C 8.362296 6.396937 6.525168 6.143800 6.775063 22 C 9.233756 7.471598 7.589846 7.341022 7.892038 23 C 9.233188 7.660966 7.624627 7.539663 7.941803 24 C 8.356038 6.823512 6.599958 6.600224 6.884444 25 C 7.388631 5.631526 5.348160 5.240417 5.573910 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728504 3.582608 2.535950 3.621159 3.663565 28 C 4.389203 4.717836 3.805916 4.764107 4.653951 29 C 4.697241 5.075126 4.347948 5.118542 5.094460 30 C 4.367897 4.385602 3.844190 4.417132 4.637188 31 C 3.678107 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222116 6.633790 7.634829 33 H 1.080397 2.862560 3.591018 4.876494 5.919299 34 H 4.378167 2.658183 1.930824 2.489939 3.086000 35 H 4.917050 2.740301 2.164064 1.091867 2.153751 36 H 8.159781 5.769112 5.885545 4.952577 5.662552 37 H 8.604624 6.548549 6.813261 6.306127 7.047893 38 H 10.066953 8.330090 8.549215 8.270339 8.869595 39 H 8.604184 7.280101 6.942027 7.076630 7.227361 40 H 6.845687 5.148808 4.635744 4.618394 4.802844 41 H 4.016011 3.827847 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057670 43 H 5.013229 5.061997 4.689608 5.088482 5.348191 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295907 6.771166 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575929 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729697 9.095427 31 C 4.530375 6.859199 6.612004 11.484812 7.766190 32 H 6.772560 7.962725 7.060497 8.854792 7.138079 33 H 5.741493 7.651103 7.229805 11.268224 8.081977 34 H 2.451169 4.201300 3.186769 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509481 8.771561 8.658743 13.616882 9.865588 44 H 3.391318 5.163533 5.013868 9.865003 6.126693 45 H 2.566225 3.952368 3.545706 8.111441 4.479858 46 H 2.769555 4.794070 4.199601 8.596581 5.102673 47 H 2.685485 4.465472 4.391186 9.443550 5.585744 48 H 3.436835 5.699226 5.407531 10.257520 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075599 9.032092 7.931293 6.723576 27 C 8.708502 9.616677 9.375173 8.161163 7.077488 28 C 10.088630 10.998330 10.734665 9.499882 8.439008 29 C 10.842943 11.851618 11.714368 10.535079 9.393699 30 C 10.318474 11.425879 11.450524 10.366117 9.137301 31 C 8.964456 10.094441 10.178189 9.144781 7.885515 32 H 7.904231 8.342054 8.066673 7.310028 6.814878 33 H 9.087712 10.044237 10.101190 9.207079 8.159287 34 H 5.113544 6.002991 5.845742 4.732421 3.546452 35 H 6.797441 8.066002 8.394745 7.543185 6.170653 36 H 2.929041 4.246079 5.260283 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271302 9.065231 8.692093 7.425251 6.442467 42 H 11.919790 12.917798 12.752301 11.552659 10.432632 43 H 11.041168 12.200672 12.309052 11.271459 10.010176 44 H 7.081479 8.234125 8.545218 7.775770 6.546554 45 H 5.411423 6.506040 6.802095 6.089270 4.906379 46 H 6.455909 7.444833 7.324659 6.170920 4.939785 47 H 6.780478 7.938249 8.093230 7.130929 5.817636 48 H 7.837401 8.942073 8.944594 7.837214 6.554282 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628042 6.451511 7.214092 7.222852 33 H 3.154585 3.663404 4.068301 4.068391 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212818 37 H 8.334128 9.147347 10.513017 11.153252 10.504689 38 H 10.051033 10.637750 12.021085 12.844287 12.372092 39 H 8.156040 8.202210 9.488765 10.616711 10.588983 40 H 5.909363 6.146840 7.486505 8.491046 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913689 4.968194 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319653 3.649656 4.729934 5.436236 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408476 48 H 2.672601 3.194832 3.928989 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482860 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996795 4.958493 0.000000 35 H 2.825994 7.126516 4.790435 3.490808 0.000000 36 H 7.857975 8.771448 8.579795 5.241505 5.210259 37 H 9.129043 8.364936 9.264297 5.641465 6.806733 38 H 11.025364 9.094114 10.880904 7.025235 8.932640 39 H 9.443119 7.358015 9.480494 5.016875 8.082115 40 H 7.133605 6.456006 7.577526 2.763001 5.631867 41 H 3.363282 5.287717 4.219922 3.180649 4.520109 42 H 3.383830 7.994878 4.832788 6.932983 6.050647 43 H 2.132291 8.009850 4.112018 6.554897 4.560612 44 H 2.795306 5.157570 2.687341 3.642212 2.566844 45 H 4.096929 4.596039 3.788581 2.556631 3.026866 46 H 4.243606 7.405490 6.247124 2.661313 3.059937 47 H 4.431359 8.590073 6.841757 3.892254 2.515895 48 H 3.072645 7.889572 5.747166 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821456 10.108615 7.363617 5.465904 42 H 11.090126 12.235556 13.915617 11.593426 9.509796 43 H 9.718461 11.143416 13.114941 11.547310 9.242504 44 H 6.059221 7.091795 9.038685 8.290297 6.108944 45 H 4.860859 5.513444 7.322380 6.659481 4.598417 46 H 5.801913 6.886821 8.469248 6.397741 4.060297 47 H 5.352695 6.962115 8.866996 7.550226 5.159915 48 H 6.692475 8.111261 9.929697 8.104840 5.718833 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490947 6.390439 6.053682 4.763554 4.408175 47 H 4.893987 6.873572 5.987126 4.914533 4.827103 48 H 3.557201 5.135109 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780813400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000007 -0.000008 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 4.80D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2020 75. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000212 -0.000000095 2 9 0.000000258 0.000000706 0.000000376 3 9 0.000000079 0.000000642 0.000000123 4 8 -0.000000016 0.000000054 -0.000000014 5 7 0.000000388 -0.000000078 0.000000395 6 7 0.000000289 -0.000000255 0.000000394 7 7 0.000000526 -0.000000147 0.000000614 8 7 -0.000000104 -0.000000065 -0.000000194 9 7 -0.000000450 -0.000001487 -0.000000678 10 6 0.000000352 -0.000000379 0.000000527 11 6 0.000000410 0.000000096 0.000000619 12 6 0.000000183 0.000000072 0.000000312 13 6 0.000000062 0.000000272 0.000000095 14 6 -0.000000026 0.000000355 0.000000013 15 6 -0.000000186 0.000000538 -0.000000214 16 6 -0.000000156 0.000000197 -0.000000146 17 6 -0.000000144 -0.000000098 -0.000000199 18 6 -0.000000191 -0.000000257 -0.000000156 19 6 -0.000000528 -0.000001192 -0.000000714 20 6 -0.000000219 -0.000000487 -0.000000367 21 6 -0.000000231 -0.000000678 -0.000000325 22 6 -0.000000246 -0.000000944 -0.000000444 23 6 -0.000000318 -0.000001020 -0.000000512 24 6 -0.000000374 -0.000000825 -0.000000462 25 6 -0.000000291 -0.000000572 -0.000000411 26 6 0.000000137 0.000000469 0.000000181 27 6 0.000000051 0.000000470 0.000000143 28 6 0.000000126 0.000000653 0.000000199 29 6 0.000000216 0.000000875 0.000000306 30 6 0.000000245 0.000000888 0.000000399 31 6 0.000000238 0.000000671 0.000000323 32 1 0.000000401 -0.000000541 0.000000506 33 1 0.000000487 0.000000244 0.000000641 34 1 -0.000000070 -0.000000027 -0.000000105 35 1 0.000000053 0.000000510 0.000000092 36 1 -0.000000163 -0.000000182 -0.000000224 37 1 -0.000000183 -0.000000623 -0.000000268 38 1 -0.000000297 -0.000001065 -0.000000450 39 1 -0.000000428 -0.000000865 -0.000000594 40 1 -0.000000303 -0.000000423 -0.000000424 41 1 0.000000004 0.000000302 0.000000011 42 1 0.000000243 0.000001025 0.000000372 43 1 0.000000330 0.000001046 0.000000484 44 1 0.000000316 0.000000255 0.000000421 45 1 0.000000202 -0.000000034 0.000000255 46 1 -0.000000258 0.000000394 -0.000000324 47 1 -0.000000251 0.000000605 -0.000000313 48 1 -0.000000149 0.000000692 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000445 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 0.000000025 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= 9.55D-12 DEPred=-5.83D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00203 0.00267 0.00325 0.00385 0.00758 Eigenvalues --- 0.00830 0.00987 0.01138 0.01427 0.01639 Eigenvalues --- 0.01811 0.01883 0.01962 0.02107 0.02124 Eigenvalues --- 0.02175 0.02189 0.02212 0.02221 0.02228 Eigenvalues --- 0.02233 0.02238 0.02245 0.02263 0.02266 Eigenvalues --- 0.02283 0.02289 0.02297 0.02303 0.02336 Eigenvalues --- 0.02415 0.02502 0.02545 0.03273 0.04440 Eigenvalues --- 0.04647 0.04708 0.05011 0.05177 0.05494 Eigenvalues --- 0.05594 0.05881 0.06013 0.06682 0.06827 Eigenvalues --- 0.07175 0.08477 0.08544 0.09549 0.12680 Eigenvalues --- 0.13640 0.15610 0.15770 0.15955 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16024 0.16058 0.16178 0.17076 0.17418 Eigenvalues --- 0.18822 0.19352 0.20765 0.22011 0.22037 Eigenvalues --- 0.22501 0.22994 0.23218 0.23358 0.23703 Eigenvalues --- 0.24145 0.24540 0.24807 0.24982 0.24996 Eigenvalues --- 0.25020 0.25442 0.25803 0.25831 0.26563 Eigenvalues --- 0.27883 0.29042 0.29419 0.30110 0.30308 Eigenvalues --- 0.32736 0.33245 0.33903 0.34519 0.34614 Eigenvalues --- 0.34731 0.34952 0.34998 0.35067 0.35474 Eigenvalues --- 0.35532 0.35565 0.35571 0.35594 0.35658 Eigenvalues --- 0.35806 0.35955 0.36060 0.36243 0.36399 Eigenvalues --- 0.38432 0.39967 0.40432 0.42445 0.42693 Eigenvalues --- 0.43295 0.43588 0.45365 0.46116 0.46668 Eigenvalues --- 0.46994 0.47196 0.47270 0.47725 0.47811 Eigenvalues --- 0.48335 0.48737 0.49579 0.51724 0.51760 Eigenvalues --- 0.52723 0.53122 0.53999 0.55591 0.59803 Eigenvalues --- 0.64243 0.66707 1.30409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.56315164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84756 0.15244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 -0.00000 0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.057065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927015 6.670890 2 9 0 -1.997754 10.815096 2.821751 3 9 0 2.359738 9.388038 -0.061917 4 8 0 1.085624 8.421235 4.461232 5 7 0 1.126776 11.192982 5.092106 6 7 0 2.133679 10.914646 5.950881 7 7 0 2.715835 12.606087 4.574903 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766031 4.254083 11.994210 10 6 0 3.058710 11.785214 5.601507 11 6 0 1.495596 12.200621 4.282500 12 6 0 -0.102808 10.427995 5.112371 13 6 0 -0.055574 9.191727 4.175585 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363220 7.113830 3.443057 16 6 0 -1.475575 7.878473 5.801367 17 6 0 -2.192676 7.231310 8.033135 18 6 0 -0.873237 7.015046 7.765430 19 6 0 2.984003 4.723210 11.281812 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114155 6.374109 10.060770 22 6 0 0.817834 5.812376 10.915237 23 6 0 2.013698 5.303870 10.399542 24 6 0 2.264843 5.364912 9.026423 25 6 0 1.323782 5.925814 8.179836 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174695 9.300935 1.960737 28 6 0 1.276525 9.742008 0.653129 29 6 0 0.310458 10.530605 0.055140 30 6 0 -0.801524 10.887486 0.807238 31 6 0 -0.900506 10.445494 2.113007 32 1 0 4.012342 11.835277 6.107992 33 1 0 0.851226 12.602843 3.514215 34 1 0 0.925571 7.985648 5.320492 35 1 0 -2.207848 8.969393 4.137414 36 1 0 -2.742834 7.006204 8.933921 37 1 0 -1.027340 6.785485 10.475281 38 1 0 0.628398 5.772787 11.981486 39 1 0 3.192728 4.971106 8.628302 40 1 0 1.513374 5.968243 7.114584 41 1 0 1.952439 8.686506 2.392888 42 1 0 0.429438 10.854614 -0.971499 43 1 0 -1.592426 11.502727 0.395402 44 1 0 -0.928564 11.082707 4.834570 45 1 0 -0.245207 10.104486 6.142787 46 1 0 -0.478095 6.499645 3.616350 47 1 0 -2.251517 6.506136 3.627331 48 1 0 -1.372648 7.422600 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476900 3.880722 5.598390 2.842934 0.000000 6 N 5.963125 5.183638 6.207686 3.087810 1.352338 7 N 7.660953 5.338456 5.655329 4.492604 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369513 9 N 9.342946 12.664995 13.178973 9.016401 10.136716 10 C 7.242494 5.851154 6.189458 4.063207 2.083890 11 C 6.630857 4.031992 5.247029 3.805756 1.344183 12 C 4.116104 2.997934 5.823993 2.421454 1.448273 13 C 4.044524 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699059 3.806314 5.596183 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273319 17 C 1.718774 6.327720 9.534454 4.992161 5.946702 18 C 2.540405 6.335999 8.794917 4.090505 5.348070 19 C 8.188604 11.554290 12.281307 7.987462 9.144380 20 C 3.985330 7.619286 9.498261 4.765175 6.046810 21 C 4.700654 8.699063 10.847704 6.081531 7.032003 22 C 6.073185 9.922663 11.647348 6.966493 7.934432 23 C 6.759169 10.192559 11.235759 6.770732 7.977289 24 C 6.291675 9.293664 9.939440 5.618953 7.123232 25 C 4.977412 7.977892 8.999261 4.484626 6.108678 26 C 5.271429 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919362 2.344028 3.605184 4.795351 4.708690 31 C 5.605981 1.357526 4.059273 3.681915 3.680169 32 H 8.027209 6.925418 6.840165 4.788860 3.125870 33 H 6.817616 3.433982 5.039771 4.293906 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221744 35 H 2.845341 2.276341 6.218720 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055110 6.874775 37 H 4.424469 8.703791 11.370053 6.580963 7.283187 38 H 6.770437 10.780644 12.692956 7.986085 8.780116 39 H 7.115401 9.737009 9.783816 5.805838 7.448797 40 H 4.918651 7.365353 7.994592 3.638739 5.615850 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112943 43 H 7.354134 2.554271 4.505625 5.761816 5.435903 44 H 4.186256 2.294825 6.136809 3.358537 2.074346 45 H 3.532781 3.821736 6.767376 2.726183 2.042325 46 H 4.196417 4.643692 5.470443 2.617547 5.175024 47 H 3.436253 4.390955 6.571117 3.936942 5.960281 48 H 4.593228 3.475724 4.882341 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421711 0.000000 9 N 9.140542 11.220739 7.629017 0.000000 10 C 1.317434 1.358423 5.724892 9.903781 0.000000 11 C 2.200994 1.318668 5.660001 11.303663 2.087024 12 C 2.437581 3.602458 3.365350 10.022215 3.475125 13 C 3.303476 4.415656 2.969721 10.005792 4.296301 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741401 6.934309 3.180424 10.373504 6.784851 16 C 4.718837 6.436029 1.300248 8.886053 5.988515 17 C 6.051455 8.058603 2.302734 7.749850 7.363961 18 C 5.247953 7.370253 1.381593 6.857718 6.549601 19 C 8.214363 10.353467 6.488913 1.157220 9.063297 20 C 5.621254 7.855847 2.467293 5.384142 6.838741 21 C 6.523835 8.771609 3.729672 4.825820 7.696243 22 C 7.239436 9.484553 4.874556 3.504900 8.302532 23 C 7.161410 9.367059 5.086922 2.591465 8.131483 24 C 6.346315 8.511994 4.253890 3.506460 7.319874 25 C 5.523824 7.717474 2.875532 4.827909 6.632521 26 C 4.034169 4.378969 4.429816 11.345653 4.667255 27 C 4.409644 4.486982 5.192895 11.526331 4.793367 28 C 5.493265 5.065063 6.538875 12.842704 5.642457 29 C 6.183153 5.524647 7.208201 13.923976 6.315784 30 C 5.922264 5.433295 6.683942 13.784517 6.220316 31 C 4.914840 4.879243 5.358007 12.559789 5.444252 32 H 2.098004 2.150684 6.344552 9.601184 1.080948 33 H 3.229866 2.145189 6.157198 12.251865 3.146155 34 H 3.230472 5.010929 1.933013 8.156672 4.366458 35 H 5.091319 6.136741 3.316961 10.938492 6.148907 36 H 6.924943 8.953033 3.344976 7.700965 8.222034 37 H 6.892910 9.094241 4.065644 5.629524 8.089918 38 H 8.066771 10.291203 5.831111 3.485881 9.097243 39 H 6.604229 8.657390 4.894090 3.488858 7.457313 40 H 5.119169 7.208111 2.530723 5.641237 6.206015 41 H 4.201996 4.550503 4.944997 10.729440 4.595766 42 H 7.129332 6.249627 8.280944 14.926803 7.140273 43 H 6.715136 6.103012 7.438729 14.689733 6.986874 44 H 3.263699 3.958505 4.077598 10.951245 4.120688 45 H 2.520374 4.181392 2.755491 9.195455 3.746158 46 H 5.635924 6.957632 3.005706 9.656277 6.662363 47 H 6.638056 7.923502 3.472889 10.549279 7.743678 48 H 6.092836 6.951968 4.187345 11.338536 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481720 17 C 7.236344 4.808036 4.826088 3.916754 4.665900 18 C 6.680745 4.390957 4.277089 3.673236 4.351178 19 C 10.349753 8.951814 8.927773 8.921264 9.276826 20 C 7.383734 5.363035 5.287828 4.937675 5.488935 21 C 8.362293 6.396935 6.525166 6.143800 6.775063 22 C 9.233755 7.471597 7.589845 7.341021 7.892037 23 C 9.233190 7.660968 7.624628 7.539662 7.941801 24 C 8.356043 6.823517 6.599960 6.600224 6.884441 25 C 7.388637 5.631530 5.348162 5.240417 5.573907 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582608 2.535950 3.621159 3.663565 28 C 4.389202 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347948 5.118542 5.094461 30 C 4.367897 4.385602 3.844191 4.417132 4.637188 31 C 3.678107 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591018 4.876494 5.919299 34 H 4.378168 2.658183 1.930824 2.489938 3.085999 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159778 5.769110 5.885544 4.952577 5.662553 37 H 8.604617 6.548545 6.813258 6.306126 7.047893 38 H 10.066949 8.330088 8.549213 8.270338 8.869595 39 H 8.604193 7.280107 6.942031 7.076630 7.227357 40 H 6.845696 5.148815 4.635748 4.618395 4.802840 41 H 4.016010 3.827847 2.732284 3.865170 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057671 43 H 5.013230 5.061997 4.689608 5.088483 5.348192 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295907 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530375 6.859198 6.612004 11.484813 7.766190 32 H 6.772559 7.962722 7.060497 8.854795 7.138079 33 H 5.741493 7.651101 7.229805 11.268226 8.081978 34 H 2.451169 4.201300 3.186769 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509480 8.771561 8.658743 13.616883 9.865588 44 H 3.391317 5.163532 5.013867 9.865004 6.126694 45 H 2.566224 3.952366 3.545706 8.111443 4.479858 46 H 2.769555 4.794071 4.199600 8.596578 5.102672 47 H 2.685485 4.465473 4.391186 9.443547 5.585743 48 H 3.436835 5.699227 5.407531 10.257518 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075598 9.032092 7.931295 6.723578 27 C 8.708500 9.616676 9.375173 8.161165 7.077490 28 C 10.088629 10.998329 10.734666 9.499883 8.439010 29 C 10.842942 11.851617 11.714369 10.535081 9.393701 30 C 10.318473 11.425878 11.450525 10.366119 9.137303 31 C 8.964455 10.094440 10.178189 9.144783 7.885517 32 H 7.904226 8.342051 8.066676 7.310036 6.814885 33 H 9.087710 10.044236 10.101192 9.207084 8.159292 34 H 5.113543 6.002989 5.845742 4.732423 3.546454 35 H 6.797440 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271300 9.065229 8.692094 7.425252 6.442469 42 H 11.919789 12.917797 12.752301 11.552661 10.432634 43 H 11.041167 12.200671 12.309053 11.271461 10.010178 44 H 7.081478 8.234124 8.545219 7.775774 6.546558 45 H 5.411421 6.506038 6.802097 6.089275 4.906383 46 H 6.455909 7.444831 7.324657 6.170917 4.939782 47 H 6.780479 7.938249 8.093228 7.130925 5.817632 48 H 7.837400 8.942072 8.944592 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628042 6.451512 7.214093 7.222853 33 H 3.154584 3.663403 4.068300 4.068390 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092297 36 H 7.308899 8.320945 9.602676 10.028796 9.212817 37 H 8.334125 9.147344 10.513015 11.153249 10.504687 38 H 10.051031 10.637748 12.021083 12.844285 12.372091 39 H 8.156043 8.202213 9.488768 10.616714 10.588986 40 H 5.909366 6.146843 7.486508 8.491049 8.327083 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913689 4.968194 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672602 3.194832 3.928990 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996795 4.958493 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857974 8.771444 8.579793 5.241505 5.210259 37 H 9.129040 8.364927 9.264292 5.641462 6.806732 38 H 11.025362 9.094108 10.880900 7.025233 8.932639 39 H 9.443122 7.358028 9.480502 5.016879 8.082116 40 H 7.133608 6.456018 7.577534 2.763006 5.631868 41 H 3.363282 5.287718 4.219921 3.180649 4.520109 42 H 3.383830 7.994879 4.832788 6.932983 6.050647 43 H 2.132291 8.009851 4.112018 6.554897 4.560612 44 H 2.795306 5.157570 2.687342 3.642213 2.566844 45 H 4.096929 4.596039 3.788581 2.556631 3.026866 46 H 4.243607 7.405490 6.247124 2.661312 3.059937 47 H 4.431359 8.590074 6.841757 3.892253 2.515895 48 H 3.072645 7.889572 5.747166 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821454 10.108613 7.363620 5.465908 42 H 11.090126 12.235553 13.915615 11.593429 9.509799 43 H 9.718460 11.143413 13.114939 11.547312 9.242507 44 H 6.059218 7.091790 9.038683 8.290303 6.108950 45 H 4.860856 5.513438 7.322377 6.659487 4.598424 46 H 5.801914 6.886821 8.469247 6.397736 4.060293 47 H 5.352697 6.962117 8.866996 7.550221 5.159910 48 H 6.692476 8.111261 9.929696 8.104837 5.718830 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763554 4.408175 47 H 4.893987 6.873573 5.987127 4.914533 4.827103 48 H 3.557201 5.135110 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780550478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000165 -0.000000123 2 9 0.000000274 0.000000716 0.000000382 3 9 0.000000084 0.000000628 0.000000107 4 8 -0.000000035 0.000000054 -0.000000010 5 7 0.000000346 0.000000022 0.000000515 6 7 0.000000350 -0.000000310 0.000000274 7 7 0.000000494 -0.000000038 0.000000667 8 7 -0.000000087 0.000000006 -0.000000271 9 7 -0.000000401 -0.000001486 -0.000000636 10 6 0.000000372 -0.000000472 0.000000575 11 6 0.000000381 -0.000000016 0.000000498 12 6 0.000000186 0.000000108 0.000000315 13 6 0.000000057 0.000000286 0.000000062 14 6 -0.000000022 0.000000390 0.000000045 15 6 -0.000000189 0.000000534 -0.000000211 16 6 -0.000000210 0.000000226 -0.000000192 17 6 -0.000000162 -0.000000123 -0.000000233 18 6 -0.000000213 -0.000000285 -0.000000016 19 6 -0.000000651 -0.000001138 -0.000000824 20 6 -0.000000217 -0.000000487 -0.000000400 21 6 -0.000000255 -0.000000741 -0.000000299 22 6 -0.000000201 -0.000001032 -0.000000477 23 6 -0.000000280 -0.000001037 -0.000000480 24 6 -0.000000358 -0.000000760 -0.000000374 25 6 -0.000000245 -0.000000535 -0.000000400 26 6 0.000000134 0.000000477 0.000000167 27 6 0.000000008 0.000000467 0.000000168 28 6 0.000000137 0.000000638 0.000000218 29 6 0.000000214 0.000000881 0.000000293 30 6 0.000000228 0.000000906 0.000000416 31 6 0.000000267 0.000000642 0.000000353 32 1 0.000000418 -0.000000544 0.000000504 33 1 0.000000486 0.000000256 0.000000657 34 1 -0.000000033 -0.000000045 -0.000000096 35 1 0.000000065 0.000000502 0.000000096 36 1 -0.000000164 -0.000000199 -0.000000220 37 1 -0.000000217 -0.000000670 -0.000000277 38 1 -0.000000327 -0.000001107 -0.000000471 39 1 -0.000000419 -0.000000802 -0.000000591 40 1 -0.000000286 -0.000000373 -0.000000432 41 1 -0.000000001 0.000000294 0.000000002 42 1 0.000000247 0.000001026 0.000000362 43 1 0.000000333 0.000001058 0.000000485 44 1 0.000000317 0.000000250 0.000000427 45 1 0.000000203 -0.000000028 0.000000245 46 1 -0.000000261 0.000000391 -0.000000329 47 1 -0.000000249 0.000000608 -0.000000314 48 1 -0.000000150 0.000000696 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000076 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 24 DE= -2.96D-11 DEPred=-2.06D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 9.50D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00109 0.00255 0.00304 0.00403 0.00795 Eigenvalues --- 0.00938 0.01072 0.01156 0.01512 0.01644 Eigenvalues --- 0.01813 0.01888 0.02031 0.02105 0.02125 Eigenvalues --- 0.02175 0.02189 0.02212 0.02222 0.02225 Eigenvalues --- 0.02232 0.02236 0.02251 0.02260 0.02264 Eigenvalues --- 0.02276 0.02290 0.02301 0.02321 0.02350 Eigenvalues --- 0.02420 0.02495 0.02545 0.03294 0.04123 Eigenvalues --- 0.04636 0.04966 0.05085 0.05208 0.05520 Eigenvalues --- 0.05607 0.05993 0.06588 0.06680 0.07048 Eigenvalues --- 0.07891 0.08442 0.08660 0.09425 0.12618 Eigenvalues --- 0.13965 0.15476 0.15824 0.15937 0.15980 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16014 Eigenvalues --- 0.16022 0.16070 0.16210 0.17165 0.17352 Eigenvalues --- 0.18615 0.19110 0.20017 0.21711 0.22022 Eigenvalues --- 0.22420 0.23005 0.23368 0.23399 0.23670 Eigenvalues --- 0.24025 0.24540 0.24723 0.24855 0.24997 Eigenvalues --- 0.25026 0.25080 0.25797 0.25913 0.26486 Eigenvalues --- 0.28047 0.28995 0.29261 0.30102 0.30271 Eigenvalues --- 0.32776 0.33360 0.33874 0.34405 0.34652 Eigenvalues --- 0.34736 0.34837 0.35035 0.35142 0.35471 Eigenvalues --- 0.35530 0.35561 0.35585 0.35597 0.35679 Eigenvalues --- 0.35809 0.35936 0.36056 0.36257 0.36616 Eigenvalues --- 0.38610 0.39527 0.40236 0.42254 0.42771 Eigenvalues --- 0.43123 0.43527 0.45459 0.46007 0.46117 Eigenvalues --- 0.46827 0.47196 0.47291 0.47674 0.47823 Eigenvalues --- 0.48426 0.48791 0.49328 0.51696 0.51986 Eigenvalues --- 0.52753 0.53171 0.54003 0.55743 0.59930 Eigenvalues --- 0.64408 0.66726 1.30138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.57839743D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22117 0.77883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 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0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.483347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927012 6.670889 2 9 0 -1.997753 10.815098 2.821753 3 9 0 2.359736 9.388037 -0.061918 4 8 0 1.085624 8.421234 4.461231 5 7 0 1.126778 11.192980 5.092107 6 7 0 2.133681 10.914643 5.950881 7 7 0 2.715837 12.606084 4.574904 8 7 0 -0.490485 7.381936 6.489619 9 7 0 3.766032 4.254089 11.994211 10 6 0 3.058713 11.785210 5.601508 11 6 0 1.495599 12.200619 4.282501 12 6 0 -0.102807 10.427994 5.112372 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349484 8.336415 4.371341 15 6 0 -1.363221 7.113831 3.443056 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192677 7.231307 8.033134 18 6 0 -0.873237 7.015045 7.765429 19 6 0 2.984004 4.723215 11.281813 20 6 0 0.122012 6.432875 8.683170 21 6 0 -0.114156 6.374106 10.060769 22 6 0 0.817833 5.812376 10.915236 23 6 0 2.013698 5.303873 10.399542 24 6 0 2.264845 5.364917 9.026424 25 6 0 1.323783 5.925818 8.179837 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174694 9.300934 1.960736 28 6 0 1.276524 9.742008 0.653129 29 6 0 0.310458 10.530606 0.055140 30 6 0 -0.801524 10.887487 0.807239 31 6 0 -0.900506 10.445495 2.113008 32 1 0 4.012345 11.835273 6.107993 33 1 0 0.851229 12.602842 3.514216 34 1 0 0.925571 7.985647 5.320491 35 1 0 -2.207848 8.969394 4.137415 36 1 0 -2.742835 7.006200 8.933919 37 1 0 -1.027343 6.785480 10.475280 38 1 0 0.628395 5.772785 11.981486 39 1 0 3.192732 4.971114 8.628303 40 1 0 1.513377 5.968248 7.114585 41 1 0 1.952438 8.686505 2.392886 42 1 0 0.429437 10.854615 -0.971498 43 1 0 -1.592426 11.502730 0.395403 44 1 0 -0.928563 11.082707 4.834571 45 1 0 -0.245206 10.104485 6.142787 46 1 0 -0.478097 6.499645 3.616348 47 1 0 -2.251519 6.506137 3.627329 48 1 0 -1.372650 7.422601 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476903 3.880721 5.598390 2.842934 0.000000 6 N 5.963127 5.183638 6.207687 3.087810 1.352338 7 N 7.660955 5.338456 5.655330 4.492604 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369512 9 N 9.342946 12.664993 13.178973 9.016400 10.136711 10 C 7.242497 5.851154 6.189459 4.063207 2.083890 11 C 6.630859 4.031992 5.247030 3.805755 1.344183 12 C 4.116106 2.997934 5.823993 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806314 5.596183 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273319 17 C 1.718774 6.327720 9.534454 4.992161 5.946703 18 C 2.540405 6.335998 8.794917 4.090505 5.348070 19 C 8.188604 11.554288 12.281308 7.987461 9.144376 20 C 3.985330 7.619285 9.498261 4.765175 6.046809 21 C 4.700654 8.699063 10.847705 6.081532 7.032003 22 C 6.073185 9.922663 11.647349 6.966494 7.934430 23 C 6.759169 10.192558 11.235759 6.770731 7.977285 24 C 6.291675 9.293662 9.939439 5.618952 7.123227 25 C 4.977412 7.977890 8.999260 4.484624 6.108673 26 C 5.271429 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919362 2.344028 3.605184 4.795351 4.708690 31 C 5.605981 1.357526 4.059273 3.681915 3.680169 32 H 8.027211 6.925418 6.840166 4.788860 3.125870 33 H 6.817618 3.433982 5.039772 4.293905 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221743 35 H 2.845341 2.276341 6.218720 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055110 6.874777 37 H 4.424469 8.703792 11.370054 6.580965 7.283189 38 H 6.770437 10.780644 12.692957 7.986086 8.780116 39 H 7.115401 9.737007 9.783815 5.805835 7.448789 40 H 4.918651 7.365351 7.994590 3.638736 5.615844 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112943 43 H 7.354135 2.554271 4.505625 5.761816 5.435903 44 H 4.186258 2.294825 6.136809 3.358537 2.074346 45 H 3.532784 3.821736 6.767377 2.726183 2.042325 46 H 4.196415 4.643692 5.470443 2.617547 5.175024 47 H 3.436251 4.390955 6.571116 3.936942 5.960281 48 H 4.593226 3.475725 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421710 0.000000 9 N 9.140536 11.220733 7.629017 0.000000 10 C 1.317434 1.358423 5.724890 9.903775 0.000000 11 C 2.200994 1.318668 5.660000 11.303658 2.087024 12 C 2.437581 3.602458 3.365349 10.022212 3.475125 13 C 3.303476 4.415656 2.969721 10.005791 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934309 3.180425 10.373506 6.784851 16 C 4.718837 6.436029 1.300248 8.886053 5.988515 17 C 6.051456 8.058604 2.302734 7.749850 7.363962 18 C 5.247953 7.370253 1.381593 6.857718 6.549600 19 C 8.214358 10.353462 6.488913 1.157220 9.063291 20 C 5.621251 7.855845 2.467293 5.384142 6.838739 21 C 6.523835 8.771609 3.729672 4.825820 7.696243 22 C 7.239435 9.484551 4.874557 3.504900 8.302530 23 C 7.161406 9.367054 5.086922 2.591465 8.131478 24 C 6.346308 8.511987 4.253890 3.506460 7.319866 25 C 5.523818 7.717468 2.875532 4.827909 6.632514 26 C 4.034169 4.378970 4.429816 11.345652 4.667255 27 C 4.409644 4.486982 5.192895 11.526331 4.793367 28 C 5.493265 5.065064 6.538875 12.842704 5.642457 29 C 6.183153 5.524647 7.208201 13.923975 6.315784 30 C 5.922264 5.433296 6.683942 13.784516 6.220317 31 C 4.914840 4.879243 5.358007 12.559788 5.444252 32 H 2.098004 2.150684 6.344550 9.601176 1.080948 33 H 3.229866 2.145189 6.157197 12.251860 3.146155 34 H 3.230471 5.010928 1.933013 8.156671 4.366457 35 H 5.091319 6.136741 3.316960 10.938492 6.148907 36 H 6.924944 8.953034 3.344976 7.700965 8.222035 37 H 6.892913 9.094244 4.065644 5.629524 8.089920 38 H 8.066771 10.291202 5.831111 3.485881 9.097243 39 H 6.604220 8.657381 4.894090 3.488858 7.457303 40 H 5.119161 7.208104 2.530723 5.641237 6.206007 41 H 4.201996 4.550503 4.944997 10.729440 4.595766 42 H 7.129332 6.249628 8.280944 14.926802 7.140273 43 H 6.715136 6.103012 7.438729 14.689732 6.986874 44 H 3.263699 3.958505 4.077597 10.951242 4.120688 45 H 2.520374 4.181391 2.755490 9.195451 3.746158 46 H 5.635923 6.957632 3.005708 9.656279 6.662363 47 H 6.638056 7.923502 3.472891 10.549282 7.743678 48 H 6.092836 6.951968 4.187345 11.338538 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481719 17 C 7.236345 4.808037 4.826089 3.916754 4.665899 18 C 6.680745 4.390956 4.277089 3.673236 4.351179 19 C 10.349749 8.951811 8.927772 8.921264 9.276828 20 C 7.383733 5.363033 5.287828 4.937675 5.488936 21 C 8.362293 6.396934 6.525167 6.143800 6.775064 22 C 9.233753 7.471596 7.589845 7.341022 7.892038 23 C 9.233186 7.660965 7.624627 7.539662 7.941803 24 C 8.356038 6.823513 6.599958 6.600224 6.884443 25 C 7.388632 5.631527 5.348160 5.240417 5.573909 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728504 3.582608 2.535950 3.621159 3.663565 28 C 4.389203 4.717836 3.805916 4.764107 4.653951 29 C 4.697242 5.075126 4.347948 5.118542 5.094460 30 C 4.367897 4.385602 3.844190 4.417132 4.637188 31 C 3.678107 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591018 4.876494 5.919299 34 H 4.378167 2.658182 1.930824 2.489939 3.086000 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159779 5.769111 5.885545 4.952577 5.662553 37 H 8.604619 6.548546 6.813259 6.306127 7.047893 38 H 10.066949 8.330087 8.549214 8.270339 8.869596 39 H 8.604185 7.280102 6.942028 7.076630 7.227360 40 H 6.845689 5.148810 4.635746 4.618395 4.802843 41 H 4.016010 3.827847 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057671 43 H 5.013230 5.061997 4.689608 5.088483 5.348192 44 H 2.725999 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452703 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295907 6.771166 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575929 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729697 9.095426 31 C 4.530375 6.859198 6.612004 11.484812 7.766190 32 H 6.772559 7.962724 7.060496 8.854788 7.138077 33 H 5.741493 7.651102 7.229804 11.268222 8.081976 34 H 2.451169 4.201301 3.186769 7.100561 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786972 6.927985 42 H 7.639254 10.054215 9.631883 13.937845 10.623508 43 H 6.509480 8.771561 8.658743 13.616882 9.865587 44 H 3.391318 5.163533 5.013867 9.865001 6.126693 45 H 2.566225 3.952367 3.545705 8.111439 4.479857 46 H 2.769555 4.794070 4.199601 8.596581 5.102673 47 H 2.685485 4.465472 4.391187 9.443550 5.585745 48 H 3.436835 5.699226 5.407532 10.257520 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075598 9.032091 7.931293 6.723577 27 C 8.708501 9.616676 9.375173 8.161164 7.077489 28 C 10.088630 10.998330 10.734666 9.499883 8.439009 29 C 10.842942 11.851617 11.714368 10.535080 9.393700 30 C 10.318473 11.425878 11.450524 10.366118 9.137302 31 C 8.964455 10.094440 10.178188 9.144782 7.885516 32 H 7.904226 8.342049 8.066671 7.310028 6.814878 33 H 9.087710 10.044235 10.101188 9.207079 8.159288 34 H 5.113544 6.002990 5.845741 4.732422 3.546453 35 H 6.797440 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271301 9.065230 8.692094 7.425252 6.442468 42 H 11.919789 12.917797 12.752301 11.552660 10.432633 43 H 11.041166 12.200671 12.309052 11.271460 10.010177 44 H 7.081477 8.234123 8.545217 7.775770 6.546554 45 H 5.411421 6.506037 6.802094 6.089270 4.906379 46 H 6.455910 7.444833 7.324659 6.170920 4.939785 47 H 6.780479 7.938250 8.093231 7.130929 5.817636 48 H 7.837401 8.942073 8.944594 7.837213 6.554282 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628043 6.451512 7.214094 7.222854 33 H 3.154584 3.663403 4.068300 4.068390 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334126 9.147345 10.513016 11.153250 10.504688 38 H 10.051032 10.637749 12.021084 12.844285 12.372091 39 H 8.156041 8.202211 9.488766 10.616713 10.588984 40 H 5.909364 6.146842 7.486507 8.491048 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913689 4.968194 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672602 3.194832 3.928989 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996794 4.958492 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857974 8.771446 8.579795 5.241505 5.210259 37 H 9.129041 8.364930 9.264294 5.641464 6.806732 38 H 11.025362 9.094108 10.880900 7.025234 8.932639 39 H 9.443120 7.358017 9.480495 5.016876 8.082115 40 H 7.133607 6.456009 7.577528 2.763003 5.631868 41 H 3.363282 5.287719 4.219921 3.180649 4.520109 42 H 3.383830 7.994880 4.832788 6.932983 6.050646 43 H 2.132291 8.009851 4.112018 6.554897 4.560612 44 H 2.795306 5.157570 2.687342 3.642212 2.566844 45 H 4.096929 4.596039 3.788581 2.556631 3.026866 46 H 4.243607 7.405490 6.247124 2.661313 3.059937 47 H 4.431359 8.590074 6.841757 3.892254 2.515895 48 H 3.072645 7.889572 5.747166 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821455 10.108615 7.363619 5.465907 42 H 11.090126 12.235554 13.915616 11.593428 9.509798 43 H 9.718460 11.143414 13.114939 11.547311 9.242505 44 H 6.059220 7.091792 9.038682 8.290298 6.108946 45 H 4.860858 5.513440 7.322377 6.659482 4.598419 46 H 5.801913 6.886821 8.469248 6.397740 4.060296 47 H 5.352696 6.962116 8.866997 7.550225 5.159914 48 H 6.692476 8.111261 9.929697 8.104840 5.718832 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763554 4.408175 47 H 4.893987 6.873573 5.987127 4.914533 4.827103 48 H 3.557201 5.135109 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781185087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2244 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000216 -0.000000052 2 9 0.000000257 0.000000703 0.000000379 3 9 0.000000080 0.000000646 0.000000133 4 8 0.000000005 0.000000060 -0.000000026 5 7 0.000000313 -0.000000026 0.000000403 6 7 0.000000287 -0.000000315 0.000000378 7 7 0.000000474 -0.000000157 0.000000661 8 7 -0.000000118 -0.000000090 -0.000000173 9 7 -0.000000541 -0.000001441 -0.000000761 10 6 0.000000397 -0.000000310 0.000000489 11 6 0.000000471 0.000000029 0.000000593 12 6 0.000000233 0.000000115 0.000000315 13 6 0.000000060 0.000000247 0.000000124 14 6 -0.000000031 0.000000374 -0.000000043 15 6 -0.000000186 0.000000537 -0.000000213 16 6 -0.000000030 0.000000136 -0.000000037 17 6 -0.000000151 -0.000000098 -0.000000190 18 6 -0.000000160 -0.000000201 -0.000000290 19 6 -0.000000245 -0.000001356 -0.000000460 20 6 -0.000000235 -0.000000494 -0.000000315 21 6 -0.000000246 -0.000000651 -0.000000368 22 6 -0.000000399 -0.000000876 -0.000000412 23 6 -0.000000391 -0.000000983 -0.000000559 24 6 -0.000000351 -0.000000816 -0.000000618 25 6 -0.000000342 -0.000000548 -0.000000453 26 6 0.000000119 0.000000473 0.000000193 27 6 0.000000102 0.000000458 0.000000101 28 6 0.000000103 0.000000668 0.000000188 29 6 0.000000214 0.000000866 0.000000329 30 6 0.000000269 0.000000875 0.000000379 31 6 0.000000188 0.000000706 0.000000296 32 1 0.000000401 -0.000000550 0.000000512 33 1 0.000000481 0.000000249 0.000000649 34 1 -0.000000076 -0.000000047 -0.000000084 35 1 0.000000041 0.000000528 0.000000079 36 1 -0.000000163 -0.000000183 -0.000000232 37 1 -0.000000164 -0.000000645 -0.000000274 38 1 -0.000000289 -0.000001087 -0.000000419 39 1 -0.000000394 -0.000000870 -0.000000588 40 1 -0.000000299 -0.000000413 -0.000000408 41 1 0.000000008 0.000000298 0.000000021 42 1 0.000000245 0.000001020 0.000000380 43 1 0.000000333 0.000001041 0.000000493 44 1 0.000000295 0.000000257 0.000000414 45 1 0.000000190 -0.000000044 0.000000267 46 1 -0.000000248 0.000000393 -0.000000317 47 1 -0.000000254 0.000000607 -0.000000309 48 1 -0.000000150 0.000000699 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000446 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 0.000000024 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= -1.46D-11 DEPred=-4.48D-12 R= 3.25D+00 Trust test= 3.25D+00 RLast= 6.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00287 0.00329 0.00357 0.00760 Eigenvalues --- 0.00976 0.01002 0.01162 0.01465 0.01620 Eigenvalues --- 0.01812 0.01884 0.02006 0.02092 0.02124 Eigenvalues --- 0.02174 0.02188 0.02212 0.02220 0.02223 Eigenvalues --- 0.02231 0.02238 0.02250 0.02263 0.02266 Eigenvalues --- 0.02285 0.02292 0.02296 0.02306 0.02333 Eigenvalues --- 0.02425 0.02488 0.02541 0.03261 0.04209 Eigenvalues --- 0.04591 0.04896 0.04994 0.05193 0.05522 Eigenvalues --- 0.05603 0.05993 0.06626 0.06736 0.07027 Eigenvalues --- 0.07207 0.08416 0.08589 0.09418 0.12581 Eigenvalues --- 0.14105 0.15662 0.15747 0.15956 0.15983 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16012 Eigenvalues --- 0.16019 0.16073 0.16178 0.17007 0.17198 Eigenvalues --- 0.18823 0.19294 0.20754 0.22009 0.22144 Eigenvalues --- 0.22528 0.23003 0.23226 0.23370 0.23617 Eigenvalues --- 0.24110 0.24552 0.24847 0.24941 0.24991 Eigenvalues --- 0.25029 0.25114 0.25807 0.25884 0.26482 Eigenvalues --- 0.27637 0.28905 0.29279 0.29885 0.30287 Eigenvalues --- 0.32899 0.33471 0.33613 0.34392 0.34660 Eigenvalues --- 0.34742 0.34897 0.34995 0.35252 0.35467 Eigenvalues --- 0.35530 0.35559 0.35588 0.35603 0.35670 Eigenvalues --- 0.35800 0.35924 0.36072 0.36204 0.36681 Eigenvalues --- 0.38432 0.39714 0.40419 0.42358 0.42637 Eigenvalues --- 0.42969 0.43532 0.45572 0.45995 0.46131 Eigenvalues --- 0.46803 0.47212 0.47294 0.47722 0.47869 Eigenvalues --- 0.48492 0.49000 0.49411 0.51481 0.52074 Eigenvalues --- 0.52679 0.53106 0.53950 0.55740 0.59933 Eigenvalues --- 0.64486 0.66538 1.30254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.00714221D-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= 2.20748415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85315 0.00000 0.00000 0.00001 0.00001 -0.85314 D7 -2.95111 -0.00000 0.00000 0.00001 0.00001 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03544 -0.00000 0.00000 -0.00000 -0.00000 0.03544 D14 -1.56807 -0.00000 0.00000 -0.00000 -0.00000 -1.56807 D15 2.57259 -0.00000 0.00000 -0.00000 -0.00000 2.57258 D16 0.53219 -0.00000 0.00000 -0.00000 -0.00000 0.53219 D17 1.54113 -0.00000 0.00000 -0.00000 -0.00000 1.54112 D18 -0.60140 -0.00000 0.00000 -0.00000 -0.00000 -0.60140 D19 -2.64180 0.00000 0.00000 -0.00000 -0.00000 -2.64180 D20 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D24 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D25 3.13497 -0.00000 0.00000 -0.00000 -0.00000 3.13497 D26 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12027 -0.00000 0.00000 -0.00000 -0.00000 -3.12027 D28 0.01270 -0.00000 0.00000 -0.00000 -0.00000 0.01270 D29 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D30 0.91733 0.00000 0.00000 -0.00000 -0.00000 0.91732 D31 3.03351 0.00000 0.00000 -0.00000 -0.00000 3.03351 D32 -1.13131 0.00000 0.00000 -0.00000 -0.00000 -1.13131 D33 3.04471 0.00000 0.00000 -0.00000 -0.00000 3.04471 D34 -1.12229 0.00000 0.00000 -0.00000 -0.00000 -1.12229 D35 0.99607 0.00000 0.00000 -0.00000 -0.00000 0.99607 D36 -1.14796 -0.00000 0.00000 -0.00000 -0.00000 -1.14796 D37 0.96823 -0.00000 0.00000 -0.00000 -0.00000 0.96823 D38 3.08659 -0.00000 0.00000 -0.00000 -0.00000 3.08659 D39 -1.05074 -0.00000 0.00000 0.00000 0.00000 -1.05074 D40 1.07910 -0.00000 0.00000 0.00000 0.00000 1.07910 D41 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D42 3.12133 -0.00000 0.00000 0.00000 0.00000 3.12133 D43 -1.03201 -0.00000 0.00000 0.00000 0.00000 -1.03201 D44 1.03325 -0.00000 0.00000 0.00000 0.00000 1.03325 D45 1.01147 -0.00000 0.00000 0.00000 0.00000 1.01147 D46 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D47 -1.07660 -0.00000 0.00000 0.00000 0.00000 -1.07660 D48 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0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.913928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927028 6.670895 2 9 0 -1.997759 10.815087 2.821744 3 9 0 2.359746 9.388044 -0.061912 4 8 0 1.085627 8.421243 4.461236 5 7 0 1.126769 11.192989 5.092107 6 7 0 2.133668 10.914660 5.950887 7 7 0 2.715826 12.606097 4.574906 8 7 0 -0.490483 7.381934 6.489619 9 7 0 3.766025 4.254059 11.994202 10 6 0 3.058698 11.785229 5.601515 11 6 0 1.495590 12.200626 4.282498 12 6 0 -0.102814 10.427999 5.112369 13 6 0 -0.055574 9.191730 4.175586 14 6 0 -1.349480 8.336413 4.371341 15 6 0 -1.363210 7.113826 3.443059 16 6 0 -1.475573 7.878475 5.801368 17 6 0 -2.192671 7.231323 8.033140 18 6 0 -0.873233 7.015051 7.765432 19 6 0 2.983999 4.723192 11.281807 20 6 0 0.122014 6.432874 8.683171 21 6 0 -0.114142 6.374127 10.060772 22 6 0 0.817845 5.812389 10.915237 23 6 0 2.013696 5.303858 10.399538 24 6 0 2.264831 5.364881 9.026416 25 6 0 1.323772 5.925790 8.179832 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174700 9.300939 1.960739 28 6 0 1.276530 9.742010 0.653131 29 6 0 0.310460 10.530601 0.055138 30 6 0 -0.801525 10.887478 0.807234 31 6 0 -0.900508 10.445488 2.113003 32 1 0 4.012328 11.835297 6.108005 33 1 0 0.851223 12.602844 3.514209 34 1 0 0.925572 7.985654 5.320494 35 1 0 -2.207847 8.969388 4.137411 36 1 0 -2.742827 7.006222 8.933928 37 1 0 -1.027317 6.785523 10.475286 38 1 0 0.628417 5.772815 11.981489 39 1 0 3.192707 4.971056 8.628292 40 1 0 1.513355 5.968204 7.114577 41 1 0 1.952446 8.686516 2.392893 42 1 0 0.429440 10.854608 -0.971501 43 1 0 -1.592430 11.502715 0.395394 44 1 0 -0.928572 11.082708 4.834565 45 1 0 -0.245214 10.104491 6.142785 46 1 0 -0.478082 6.499645 3.616356 47 1 0 -2.251505 6.506129 3.627333 48 1 0 -1.372638 7.422593 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910690 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476889 3.880725 5.598390 2.842933 0.000000 6 N 5.963111 5.183641 6.207690 3.087811 1.352338 7 N 7.660941 5.338462 5.655329 4.492602 2.188486 8 N 2.551573 5.245162 7.420973 2.771033 4.369517 9 N 9.342945 12.665002 13.178973 9.016404 10.136733 10 C 7.242481 5.851159 6.189462 4.063207 2.083890 11 C 6.630847 4.031998 5.247026 3.805753 1.344183 12 C 4.116094 2.997935 5.823993 2.421453 1.448273 13 C 4.044520 2.870585 4.881465 1.406266 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848550 15 C 3.699066 3.806313 5.596185 2.956827 5.055583 16 C 1.735330 4.215984 7.167044 2.941139 4.273317 17 C 1.718774 6.327717 9.534454 4.992159 5.946693 18 C 2.540405 6.335998 8.794917 4.090504 5.348069 19 C 8.188603 11.554296 12.281307 7.987464 9.144395 20 C 3.985330 7.619288 9.498260 4.765175 6.046814 21 C 4.700654 8.699061 10.847698 6.081524 7.031993 22 C 6.073185 9.922663 11.647342 6.966489 7.934428 23 C 6.759169 10.192564 11.235758 6.770734 7.977301 24 C 6.291673 9.293673 9.939445 5.618963 7.123259 25 C 4.977411 7.977900 8.999266 4.484636 6.108703 26 C 5.271426 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832706 3.614266 2.349193 4.946107 5.145500 30 C 6.919359 2.344028 3.605184 4.795351 4.708693 31 C 5.605977 1.357526 4.059273 3.681915 3.680172 32 H 8.027194 6.925423 6.840172 4.788861 3.125870 33 H 6.817608 3.433989 5.039764 4.293902 2.133865 34 H 4.129599 4.774443 5.744028 0.976566 3.221745 35 H 2.845341 2.276339 6.218721 3.354444 4.120135 36 H 2.454349 7.240260 10.612939 6.055107 6.874764 37 H 4.424470 8.703783 11.370042 6.580951 7.283163 38 H 6.770438 10.780641 12.692947 7.986077 8.780104 39 H 7.115399 9.737023 9.783826 5.805853 7.448836 40 H 4.918649 7.365366 7.994603 3.638760 5.615890 41 H 6.570626 4.507643 2.585363 2.258270 3.774904 42 H 8.864408 4.503506 2.589255 5.988862 6.112945 43 H 7.354131 2.554271 4.505625 5.761816 5.435907 44 H 4.186245 2.294827 6.136808 3.358537 2.074346 45 H 3.532768 3.821737 6.767376 2.726183 2.042325 46 H 4.196424 4.643691 5.470446 2.617546 5.175023 47 H 3.436265 4.390954 6.571118 3.936941 5.960281 48 H 4.593234 3.475724 4.882342 3.362094 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421714 0.000000 9 N 9.140561 11.220759 7.629017 0.000000 10 C 1.317434 1.358423 5.724895 9.903802 0.000000 11 C 2.200994 1.318668 5.660005 11.303680 2.087024 12 C 2.437581 3.602458 3.365355 10.022229 3.475125 13 C 3.303477 4.415656 2.969723 10.005797 4.296302 14 C 4.612444 5.899013 2.477096 10.046990 5.730593 15 C 5.741401 6.934310 3.180419 10.373493 6.784852 16 C 4.718834 6.436027 1.300248 8.886053 5.988513 17 C 6.051443 8.058593 2.302734 7.749849 7.363949 18 C 5.247950 7.370251 1.381593 6.857718 6.549597 19 C 8.214380 10.353484 6.488913 1.157220 9.063314 20 C 5.621257 7.855850 2.467293 5.384142 6.838744 21 C 6.523821 8.771596 3.729670 4.825820 7.696227 22 C 7.239429 9.484545 4.874555 3.504900 8.302523 23 C 7.161423 9.367071 5.086922 2.591465 8.131496 24 C 6.346347 8.512024 4.253891 3.506461 7.319907 25 C 5.523853 7.717500 2.875534 4.827909 6.632550 26 C 4.034172 4.378972 4.429817 11.345657 4.667259 27 C 4.409648 4.486982 5.192896 11.526333 4.793370 28 C 5.493270 5.065066 6.538875 12.842706 5.642462 29 C 6.183158 5.524652 7.208201 13.923978 6.315790 30 C 5.922269 5.433302 6.683943 13.784522 6.220323 31 C 4.914845 4.879249 5.358008 12.559794 5.444257 32 H 2.098004 2.150684 6.344554 9.601206 1.080948 33 H 3.229866 2.145189 6.157202 12.251881 3.146155 34 H 3.230474 5.010929 1.933014 8.156675 4.366460 35 H 5.091319 6.136743 3.316961 10.938494 6.148908 36 H 6.924928 8.953020 3.344976 7.700963 8.222018 37 H 6.892880 9.094212 4.065641 5.629524 8.089884 38 H 8.066754 10.291185 5.831109 3.485881 9.097223 39 H 6.604277 8.657436 4.894092 3.488859 7.457364 40 H 5.119217 7.208154 2.530726 5.641237 6.206063 41 H 4.201998 4.550500 4.944997 10.729440 4.595767 42 H 7.129337 6.249632 8.280944 14.926805 7.140280 43 H 6.715141 6.103019 7.438730 14.689738 6.986881 44 H 3.263698 3.958506 4.077604 10.951260 4.120688 45 H 2.520373 4.181391 2.755498 9.195471 3.746157 46 H 5.635923 6.957631 3.005700 9.656263 6.662363 47 H 6.638056 7.923502 3.472883 10.549265 7.743678 48 H 6.092838 6.951970 4.187340 11.338525 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976451 2.526698 1.506845 2.481720 17 C 7.236336 4.808029 4.826086 3.916754 4.665903 18 C 6.680744 4.390957 4.277089 3.673235 4.351176 19 C 10.349768 8.951827 8.927777 8.921263 9.276816 20 C 7.383738 5.363040 5.287829 4.937674 5.488930 21 C 8.362283 6.396929 6.525162 6.143797 6.775061 22 C 9.233750 7.471596 7.589842 7.341020 7.892033 23 C 9.233202 7.660978 7.624631 7.539661 7.941792 24 C 8.356069 6.823538 6.599970 6.600224 6.884429 25 C 7.388660 5.631551 5.348172 5.240418 5.573895 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728501 3.582607 2.535950 3.621160 3.663567 28 C 4.389201 4.717836 3.805916 4.764108 4.653953 29 C 4.697243 5.075127 4.347948 5.118543 5.094461 30 C 4.367901 4.385603 3.844191 4.417132 4.637188 31 C 3.678111 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591017 4.876495 5.919298 34 H 4.378167 2.658185 1.930824 2.489937 3.085996 35 H 4.917052 2.740302 2.164064 1.091867 2.153751 36 H 8.159768 5.769102 5.885541 4.952577 5.662558 37 H 8.604593 6.548528 6.813247 6.306123 7.047895 38 H 10.066936 8.330081 8.549207 8.270336 8.869592 39 H 8.604232 7.280137 6.942046 7.076631 7.227342 40 H 6.845734 5.148846 4.635766 4.618396 4.802824 41 H 4.016005 3.827846 2.732284 3.865171 3.817037 42 H 5.527472 6.121990 5.430737 6.168617 6.057672 43 H 5.013235 5.061998 4.689609 5.088482 5.348191 44 H 2.726000 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220290 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245126 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295911 6.771167 27 C 4.878297 7.245450 6.566108 10.540950 7.384106 28 C 6.127902 8.532493 7.914709 11.877404 8.761554 29 C 6.575929 8.988850 8.556217 12.919439 9.553524 30 C 5.869397 8.216841 7.963501 12.729701 9.095428 31 C 4.530375 6.859196 6.612004 11.484817 7.766191 32 H 6.772557 7.962709 7.060492 8.854814 7.138080 33 H 5.741493 7.651096 7.229805 11.268240 8.081982 34 H 2.451168 4.201298 3.186768 7.100565 3.790042 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672084 3.401621 39 H 6.183641 5.870715 4.631880 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786972 6.927985 42 H 7.639254 10.054214 9.631882 13.937847 10.623508 43 H 6.509479 8.771559 8.658743 13.616887 9.865589 44 H 3.391317 5.163526 5.013869 9.865018 6.126700 45 H 2.566222 3.952357 3.545706 8.111458 4.479865 46 H 2.769555 4.794074 4.199597 8.596565 5.102665 47 H 2.685485 4.465479 4.391184 9.443534 5.585737 48 H 3.436835 5.699230 5.407529 10.257508 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035567 9.075594 9.032095 7.931303 6.723586 27 C 8.708494 9.616671 9.375174 8.161172 7.077497 28 C 10.088623 10.998325 10.734666 9.499889 8.439016 29 C 10.842937 11.851613 11.714370 10.535087 9.393707 30 C 10.318469 11.425875 11.450528 10.366126 9.137310 31 C 8.964451 10.094438 10.178193 9.144792 7.885525 32 H 7.904208 8.342040 8.066690 7.310072 6.814916 33 H 9.087702 10.044233 10.101203 9.207107 8.159313 34 H 5.113537 6.002985 5.845744 4.732432 3.546465 35 H 6.797440 8.066002 8.394746 7.543188 6.170655 36 H 2.929045 4.246081 5.260282 5.270596 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271294 9.065223 8.692093 7.425259 6.442476 42 H 11.919784 12.917793 12.752302 11.552666 10.432640 43 H 11.041163 12.200669 12.309056 11.271468 10.010185 44 H 7.081474 8.234125 8.545231 7.775794 6.546577 45 H 5.411416 6.506038 6.802110 6.089299 4.906407 46 H 6.455905 7.444825 7.324645 6.170900 4.939767 47 H 6.780478 7.938245 8.093216 7.130907 5.817614 48 H 7.837398 8.942068 8.944584 7.837200 6.554270 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638038 5.628047 6.451519 7.214101 7.222861 33 H 3.154582 3.663397 4.068295 4.068388 3.605797 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036019 4.987788 5.044225 4.092296 36 H 7.308897 8.320944 9.602675 10.028795 9.212815 37 H 8.334115 9.147333 10.513004 11.153239 10.504678 38 H 10.051025 10.637740 12.021076 12.844278 12.372085 39 H 8.156056 8.202225 9.488779 10.616725 10.588998 40 H 5.909381 6.146858 7.486521 8.491061 8.327095 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489027 5.708187 6.127789 5.421315 46 H 3.319654 3.649658 4.729937 5.436238 5.220044 47 H 4.008904 4.725185 5.635942 5.959918 5.408477 48 H 2.672602 3.194834 3.928992 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482867 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996798 4.958492 0.000000 35 H 2.825993 7.126518 4.790438 3.490807 0.000000 36 H 7.857972 8.771427 8.579786 5.241502 5.210259 37 H 9.129031 8.364890 9.264272 5.641451 6.806730 38 H 11.025357 9.094084 10.880890 7.025226 8.932639 39 H 9.443135 7.358086 9.480537 5.016893 8.082119 40 H 7.133621 6.456070 7.577567 2.763028 5.631871 41 H 3.363282 5.287721 4.219913 3.180649 4.520110 42 H 3.383830 7.994888 4.832786 6.932983 6.050646 43 H 2.132291 8.009859 4.112022 6.554897 4.560611 44 H 2.795307 5.157570 2.687344 3.642214 2.566845 45 H 4.096930 4.596038 3.788582 2.556634 3.026865 46 H 4.243606 7.405490 6.247121 2.661307 3.059937 47 H 4.431359 8.590074 6.841758 3.892250 2.515895 48 H 3.072645 7.889575 5.747166 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821442 10.108604 7.363632 5.465924 42 H 11.090125 12.235544 13.915609 11.593440 9.509810 43 H 9.718458 11.143405 13.114935 11.547324 9.242518 44 H 6.059211 7.091776 9.038678 8.290331 6.108978 45 H 4.860846 5.513420 7.322371 6.659520 4.598459 46 H 5.801919 6.886821 8.469243 6.397716 4.060272 47 H 5.352704 6.962123 8.866996 7.550197 5.159884 48 H 6.692481 8.111262 9.929693 8.104823 5.718816 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390441 6.053683 4.763554 4.408173 47 H 4.893989 6.873574 5.987126 4.914534 4.827102 48 H 3.557203 5.135111 4.549720 4.420182 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778028307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 0.000008 -0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 0.000000208 -0.000000036 2 9 0.000000300 0.000000701 0.000000389 3 9 0.000000093 0.000000620 0.000000114 4 8 0.000000004 0.000000072 -0.000000047 5 7 0.000000310 0.000000017 0.000000343 6 7 0.000000197 -0.000000326 0.000000384 7 7 0.000000511 -0.000000158 0.000000698 8 7 -0.000000254 0.000000011 -0.000000147 9 7 -0.000000446 -0.000001438 -0.000000697 10 6 0.000000448 -0.000000319 0.000000392 11 6 0.000000402 -0.000000029 0.000000705 12 6 0.000000306 0.000000063 0.000000309 13 6 -0.000000014 0.000000309 0.000000026 14 6 -0.000000037 0.000000396 -0.000000086 15 6 -0.000000123 0.000000543 -0.000000189 16 6 0.000000277 0.000000015 0.000000068 17 6 -0.000000167 -0.000000153 -0.000000210 18 6 -0.000000087 -0.000000147 -0.000000478 19 6 -0.000000580 -0.000001211 -0.000000717 20 6 -0.000000230 -0.000000526 -0.000000295 21 6 -0.000000200 -0.000000760 -0.000000339 22 6 -0.000000167 -0.000001029 -0.000000538 23 6 -0.000000331 -0.000000989 -0.000000528 24 6 -0.000000343 -0.000000791 -0.000000276 25 6 -0.000000354 -0.000000493 -0.000000415 26 6 0.000000093 0.000000464 0.000000249 27 6 0.000000140 0.000000438 0.000000073 28 6 0.000000025 0.000000699 0.000000228 29 6 0.000000256 0.000000850 0.000000336 30 6 0.000000306 0.000000878 0.000000358 31 6 0.000000140 0.000000773 0.000000356 32 1 0.000000408 -0.000000563 0.000000506 33 1 0.000000450 0.000000260 0.000000639 34 1 -0.000000044 -0.000000133 -0.000000007 35 1 0.000000014 0.000000557 0.000000077 36 1 -0.000000183 -0.000000177 -0.000000238 37 1 -0.000000218 -0.000000678 -0.000000281 38 1 -0.000000308 -0.000001116 -0.000000479 39 1 -0.000000426 -0.000000786 -0.000000576 40 1 -0.000000294 -0.000000355 -0.000000431 41 1 0.000000003 0.000000269 0.000000002 42 1 0.000000236 0.000001020 0.000000385 43 1 0.000000346 0.000001052 0.000000491 44 1 0.000000293 0.000000294 0.000000362 45 1 0.000000203 -0.000000041 0.000000299 46 1 -0.000000275 0.000000397 -0.000000320 47 1 -0.000000292 0.000000591 -0.000000299 48 1 -0.000000155 0.000000723 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000083 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 DE= 3.73D-11 DEPred=-3.91D-12 R=-9.53D+00 Trust test=-9.53D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00280 0.00301 0.00394 0.00778 Eigenvalues --- 0.00915 0.01022 0.01145 0.01516 0.01658 Eigenvalues --- 0.01818 0.01892 0.02023 0.02109 0.02125 Eigenvalues --- 0.02175 0.02188 0.02213 0.02221 0.02229 Eigenvalues --- 0.02232 0.02236 0.02254 0.02262 0.02265 Eigenvalues --- 0.02282 0.02288 0.02302 0.02324 0.02351 Eigenvalues --- 0.02427 0.02480 0.02550 0.03250 0.04227 Eigenvalues --- 0.04636 0.04970 0.05104 0.05335 0.05518 Eigenvalues --- 0.05612 0.05995 0.06588 0.06687 0.07104 Eigenvalues --- 0.07974 0.08433 0.08643 0.09503 0.12654 Eigenvalues --- 0.14771 0.15297 0.15814 0.15937 0.15979 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16020 0.16061 0.16245 0.17104 0.17510 Eigenvalues --- 0.18943 0.19238 0.20613 0.21572 0.22017 Eigenvalues --- 0.22428 0.22994 0.23276 0.23427 0.23633 Eigenvalues --- 0.24111 0.24492 0.24778 0.24994 0.25003 Eigenvalues --- 0.25066 0.25312 0.25785 0.25936 0.26441 Eigenvalues --- 0.27981 0.29053 0.29354 0.29843 0.30326 Eigenvalues --- 0.32908 0.33465 0.33709 0.34478 0.34690 Eigenvalues --- 0.34748 0.34844 0.35005 0.35149 0.35477 Eigenvalues --- 0.35531 0.35563 0.35593 0.35599 0.35671 Eigenvalues --- 0.35806 0.35922 0.36040 0.36229 0.36492 Eigenvalues --- 0.38499 0.39715 0.40301 0.42325 0.42697 Eigenvalues --- 0.43129 0.43560 0.45172 0.46074 0.46140 Eigenvalues --- 0.46861 0.47166 0.47305 0.47673 0.47836 Eigenvalues --- 0.48412 0.48693 0.49609 0.51585 0.52071 Eigenvalues --- 0.52736 0.53047 0.53969 0.55679 0.59778 Eigenvalues --- 0.64483 0.66904 1.29739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.77431665D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17758 0.82242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 -0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 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1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 0.00000 -0.00000 0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 0.00000 2.20667 A48 2.11279 0.00000 -0.00000 0.00000 0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.685807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927017 6.670892 2 9 0 -1.997754 10.815094 2.821750 3 9 0 2.359739 9.388038 -0.061916 4 8 0 1.085625 8.421236 4.461233 5 7 0 1.126776 11.192983 5.092105 6 7 0 2.133679 10.914649 5.950879 7 7 0 2.715833 12.606090 4.574901 8 7 0 -0.490484 7.381937 6.489620 9 7 0 3.766029 4.254077 11.994208 10 6 0 3.058709 11.785218 5.601505 11 6 0 1.495595 12.200622 4.282498 12 6 0 -0.102808 10.427996 5.112371 13 6 0 -0.055574 9.191727 4.175586 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363219 7.113830 3.443058 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192675 7.231312 8.033136 18 6 0 -0.873236 7.015047 7.765431 19 6 0 2.984002 4.723206 11.281812 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114154 6.374108 10.060770 22 6 0 0.817834 5.812374 10.915237 23 6 0 2.013697 5.303867 10.399541 24 6 0 2.264842 5.364910 9.026422 25 6 0 1.323782 5.925814 8.179837 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174696 9.300935 1.960738 28 6 0 1.276526 9.742007 0.653130 29 6 0 0.310459 10.530604 0.055139 30 6 0 -0.801524 10.887484 0.807237 31 6 0 -0.900506 10.445493 2.113006 32 1 0 4.012341 11.835282 6.107990 33 1 0 0.851224 12.602844 3.514213 34 1 0 0.925571 7.985649 5.320493 35 1 0 -2.207848 8.969393 4.137415 36 1 0 -2.742833 7.006207 8.933922 37 1 0 -1.027339 6.785484 10.475281 38 1 0 0.628398 5.772784 11.981486 39 1 0 3.192728 4.971104 8.628301 40 1 0 1.513374 5.968243 7.114584 41 1 0 1.952440 8.686507 2.392889 42 1 0 0.429439 10.854611 -0.971499 43 1 0 -1.592427 11.502724 0.395400 44 1 0 -0.928565 11.082708 4.834569 45 1 0 -0.245207 10.104488 6.142787 46 1 0 -0.478094 6.499645 3.616352 47 1 0 -2.251516 6.506136 3.627332 48 1 0 -1.372648 7.422600 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476900 3.880722 5.598388 2.842934 0.000000 6 N 5.963125 5.183638 6.207684 3.087810 1.352338 7 N 7.660952 5.338456 5.655328 4.492605 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369514 9 N 9.342946 12.664997 13.178973 9.016402 10.136721 10 C 7.242494 5.851154 6.189456 4.063208 2.083890 11 C 6.630856 4.031992 5.247029 3.805756 1.344183 12 C 4.116103 2.997934 5.823993 2.421454 1.448273 13 C 4.044524 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994218 5.875203 2.438242 3.848550 15 C 3.699059 3.806313 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273319 17 C 1.718774 6.327720 9.534454 4.992160 5.946702 18 C 2.540405 6.335999 8.794917 4.090505 5.348071 19 C 8.188604 11.554291 12.281307 7.987463 9.144385 20 C 3.985330 7.619286 9.498260 4.765175 6.046812 21 C 4.700654 8.699065 10.847704 6.081531 7.032006 22 C 6.073185 9.922665 11.647348 6.966494 7.934435 23 C 6.759169 10.192561 11.235759 6.770732 7.977293 24 C 6.291675 9.293665 9.939439 5.618954 7.123236 25 C 4.977412 7.977892 8.999260 4.484626 6.108680 26 C 5.271428 2.370688 3.620220 2.358994 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035162 4.672500 29 C 7.832707 3.614266 2.349193 4.946107 5.145497 30 C 6.919362 2.344028 3.605184 4.795351 4.708689 31 C 5.605981 1.357526 4.059273 3.681915 3.680168 32 H 8.027208 6.925418 6.840164 4.788861 3.125870 33 H 6.817615 3.433982 5.039771 4.293906 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221745 35 H 2.845341 2.276340 6.218721 3.354444 4.120133 36 H 2.454349 7.240264 10.612939 6.055109 6.874775 37 H 4.424469 8.703793 11.370053 6.580964 7.283190 38 H 6.770437 10.780646 12.692956 7.986086 8.780120 39 H 7.115401 9.737010 9.783815 5.805838 7.448800 40 H 4.918651 7.365353 7.994591 3.638739 5.615852 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112942 43 H 7.354134 2.554271 4.505625 5.761816 5.435903 44 H 4.186254 2.294826 6.136808 3.358537 2.074346 45 H 3.532781 3.821737 6.767376 2.726183 2.042325 46 H 4.196417 4.643691 5.470444 2.617547 5.175025 47 H 3.436254 4.390954 6.571117 3.936942 5.960281 48 H 4.593228 3.475723 4.882341 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421713 0.000000 9 N 9.140548 11.220747 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903789 0.000000 11 C 2.200994 1.318668 5.660003 11.303669 2.087024 12 C 2.437581 3.602458 3.365351 10.022219 3.475125 13 C 3.303476 4.415657 2.969721 10.005793 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934310 3.180423 10.373502 6.784851 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051455 8.058603 2.302734 7.749850 7.363961 18 C 5.247955 7.370255 1.381593 6.857718 6.549602 19 C 8.214369 10.353474 6.488913 1.157220 9.063303 20 C 5.621256 7.855850 2.467293 5.384142 6.838745 21 C 6.523839 8.771613 3.729672 4.825820 7.696247 22 C 7.239441 9.484557 4.874556 3.504900 8.302537 23 C 7.161415 9.367064 5.086922 2.591465 8.131488 24 C 6.346320 8.511999 4.253890 3.506461 7.319879 25 C 5.523827 7.717478 2.875532 4.827909 6.632525 26 C 4.034168 4.378970 4.429816 11.345654 4.667255 27 C 4.409643 4.486982 5.192895 11.526331 4.793366 28 C 5.493264 5.065063 6.538875 12.842705 5.642456 29 C 6.183152 5.524646 7.208201 13.923976 6.315783 30 C 5.922263 5.433295 6.683942 13.784518 6.220316 31 C 4.914840 4.879243 5.358007 12.559790 5.444251 32 H 2.098004 2.150684 6.344554 9.601193 1.080948 33 H 3.229866 2.145189 6.157199 12.251870 3.146155 34 H 3.230473 5.010930 1.933013 8.156673 4.366460 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924943 8.953033 3.344976 7.700965 8.222034 37 H 6.892914 9.094244 4.065644 5.629524 8.089921 38 H 8.066776 10.291208 5.831111 3.485881 9.097248 39 H 6.604233 8.657395 4.894090 3.488859 7.457318 40 H 5.119172 7.208114 2.530722 5.641237 6.206018 41 H 4.201994 4.550503 4.944997 10.729440 4.595765 42 H 7.129331 6.249627 8.280944 14.926803 7.140272 43 H 6.715135 6.103011 7.438729 14.689734 6.986874 44 H 3.263699 3.958504 4.077599 10.951248 4.120688 45 H 2.520374 4.181391 2.755493 9.195458 3.746158 46 H 5.635924 6.957633 3.005705 9.656274 6.662364 47 H 6.638056 7.923502 3.472889 10.549277 7.743679 48 H 6.092836 6.951968 4.187344 11.338534 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481719 17 C 7.236344 4.808035 4.826088 3.916754 4.665900 18 C 6.680746 4.390957 4.277090 3.673236 4.351178 19 C 10.349759 8.951817 8.927774 8.921264 9.276824 20 C 7.383737 5.363036 5.287829 4.937675 5.488934 21 C 8.362296 6.396936 6.525167 6.143800 6.775062 22 C 9.233758 7.471600 7.589846 7.341021 7.892036 23 C 9.233195 7.660970 7.624629 7.539662 7.941800 24 C 8.356047 6.823519 6.599960 6.600224 6.884439 25 C 7.388639 5.631532 5.348162 5.240417 5.573906 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582607 2.535950 3.621159 3.663566 28 C 4.389202 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367897 4.385602 3.844190 4.417132 4.637188 31 C 3.678107 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633790 7.634830 33 H 1.080397 2.862560 3.591018 4.876494 5.919299 34 H 4.378169 2.658183 1.930824 2.489938 3.085999 35 H 4.917050 2.740301 2.164064 1.091867 2.153751 36 H 8.159778 5.769110 5.885544 4.952577 5.662553 37 H 8.604620 6.548547 6.813259 6.306127 7.047893 38 H 10.066953 8.330090 8.549215 8.270339 8.869594 39 H 8.604196 7.280109 6.942031 7.076630 7.227356 40 H 6.845698 5.148816 4.635748 4.618394 4.802839 41 H 4.016010 3.827847 2.732284 3.865170 3.817036 42 H 5.527470 6.121990 5.430737 6.168617 6.057671 43 H 5.013230 5.061997 4.689608 5.088482 5.348191 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069625 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575930 8.988851 8.556218 12.919438 9.553524 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530375 6.859198 6.612004 11.484814 7.766190 32 H 6.772560 7.962723 7.060498 8.854803 7.138082 33 H 5.741493 7.651101 7.229805 11.268231 8.081980 34 H 2.451169 4.201300 3.186769 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937846 10.623508 43 H 6.509480 8.771561 8.658743 13.616884 9.865588 44 H 3.391317 5.163531 5.013868 9.865008 6.126695 45 H 2.566225 3.952366 3.545707 8.111446 4.479860 46 H 2.769555 4.794070 4.199599 8.596576 5.102670 47 H 2.685485 4.465473 4.391185 9.443545 5.585742 48 H 3.436835 5.699227 5.407531 10.257516 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075598 9.032093 7.931295 6.723578 27 C 8.708501 9.616676 9.375174 8.161165 7.077490 28 C 10.088629 10.998330 10.734666 9.499883 8.439010 29 C 10.842942 11.851617 11.714369 10.535080 9.393701 30 C 10.318474 11.425879 11.450526 10.366119 9.137303 31 C 8.964456 10.094441 10.178190 9.144784 7.885517 32 H 7.904231 8.342057 8.066683 7.310042 6.814890 33 H 9.087712 10.044239 10.101195 9.207087 8.159294 34 H 5.113543 6.002990 5.845742 4.732424 3.546454 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271300 9.065229 8.692094 7.425252 6.442469 42 H 11.919789 12.917797 12.752302 11.552660 10.432633 43 H 11.041167 12.200672 12.309054 11.271461 10.010178 44 H 7.081480 8.234127 8.545222 7.775776 6.546559 45 H 5.411423 6.506041 6.802100 6.089277 4.906385 46 H 6.455907 7.444830 7.324655 6.170914 4.939780 47 H 6.780477 7.938247 8.093226 7.130923 5.817631 48 H 7.837399 8.942071 8.944591 7.837210 6.554279 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628042 6.451511 7.214092 7.222853 33 H 3.154584 3.663403 4.068300 4.068390 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308899 8.320945 9.602676 10.028796 9.212817 37 H 8.334126 9.147344 10.513015 11.153250 10.504688 38 H 10.051032 10.637748 12.021084 12.844286 12.372092 39 H 8.156043 8.202212 9.488767 10.616714 10.588986 40 H 5.909366 6.146843 7.486507 8.491048 8.327083 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319654 3.649658 4.729936 5.436237 5.220044 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482860 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996797 4.958494 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857974 8.771445 8.579793 5.241504 5.210259 37 H 9.129041 8.364931 9.264294 5.641462 6.806733 38 H 11.025364 9.094114 10.880904 7.025234 8.932640 39 H 9.443122 7.358034 9.480505 5.016879 8.082116 40 H 7.133608 6.456022 7.577535 2.763006 5.631868 41 H 3.363282 5.287717 4.219921 3.180649 4.520110 42 H 3.383830 7.994878 4.832787 6.932983 6.050647 43 H 2.132291 8.009851 4.112018 6.554897 4.560612 44 H 2.795306 5.157570 2.687341 3.642213 2.566844 45 H 4.096930 4.596039 3.788581 2.556632 3.026866 46 H 4.243606 7.405491 6.247124 2.661312 3.059937 47 H 4.431359 8.590074 6.841757 3.892253 2.515895 48 H 3.072645 7.889572 5.747166 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821454 10.108613 7.363620 5.465908 42 H 11.090126 12.235554 13.915616 11.593429 9.509798 43 H 9.718460 11.143415 13.114941 11.547312 9.242506 44 H 6.059218 7.091792 9.038686 8.290305 6.108951 45 H 4.860856 5.513441 7.322380 6.659490 4.598426 46 H 5.801914 6.886820 8.469245 6.397734 4.060291 47 H 5.352697 6.962116 8.866995 7.550219 5.159908 48 H 6.692476 8.111261 9.929695 8.104835 5.718828 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490949 6.390440 6.053683 4.763554 4.408175 47 H 4.893988 6.873573 5.987126 4.914533 4.827103 48 H 3.557202 5.135110 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779853075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 -0.000006 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000209 -0.000000084 2 9 0.000000258 0.000000709 0.000000388 3 9 0.000000073 0.000000640 0.000000126 4 8 -0.000000021 0.000000059 0.000000005 5 7 0.000000307 -0.000000041 0.000000409 6 7 0.000000315 -0.000000299 0.000000420 7 7 0.000000481 -0.000000169 0.000000638 8 7 -0.000000146 -0.000000062 -0.000000203 9 7 -0.000000457 -0.000001477 -0.000000683 10 6 0.000000400 -0.000000342 0.000000499 11 6 0.000000441 0.000000089 0.000000568 12 6 0.000000213 0.000000105 0.000000299 13 6 0.000000074 0.000000238 0.000000123 14 6 -0.000000029 0.000000395 -0.000000013 15 6 -0.000000193 0.000000523 -0.000000217 16 6 -0.000000113 0.000000179 -0.000000146 17 6 -0.000000135 -0.000000110 -0.000000201 18 6 -0.000000191 -0.000000243 -0.000000165 19 6 -0.000000490 -0.000001219 -0.000000686 20 6 -0.000000233 -0.000000490 -0.000000334 21 6 -0.000000227 -0.000000695 -0.000000328 22 6 -0.000000284 -0.000000936 -0.000000438 23 6 -0.000000346 -0.000001004 -0.000000512 24 6 -0.000000372 -0.000000813 -0.000000509 25 6 -0.000000272 -0.000000569 -0.000000415 26 6 0.000000117 0.000000474 0.000000177 27 6 0.000000072 0.000000458 0.000000129 28 6 0.000000125 0.000000664 0.000000184 29 6 0.000000208 0.000000873 0.000000322 30 6 0.000000260 0.000000886 0.000000393 31 6 0.000000229 0.000000680 0.000000296 32 1 0.000000401 -0.000000550 0.000000516 33 1 0.000000489 0.000000247 0.000000656 34 1 -0.000000050 -0.000000035 -0.000000117 35 1 0.000000050 0.000000511 0.000000095 36 1 -0.000000157 -0.000000182 -0.000000224 37 1 -0.000000175 -0.000000628 -0.000000268 38 1 -0.000000291 -0.000001070 -0.000000448 39 1 -0.000000419 -0.000000863 -0.000000588 40 1 -0.000000301 -0.000000419 -0.000000417 41 1 -0.000000002 0.000000300 0.000000019 42 1 0.000000246 0.000001021 0.000000374 43 1 0.000000329 0.000001045 0.000000491 44 1 0.000000309 0.000000247 0.000000427 45 1 0.000000198 -0.000000036 0.000000249 46 1 -0.000000253 0.000000395 -0.000000322 47 1 -0.000000248 0.000000609 -0.000000313 48 1 -0.000000149 0.000000696 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= -1.91D-11 DEPred=-2.69D-11 R= 7.11D-01 Trust test= 7.11D-01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00277 0.00334 0.00355 0.00776 Eigenvalues --- 0.00875 0.00985 0.01144 0.01458 0.01643 Eigenvalues --- 0.01814 0.01888 0.02007 0.02104 0.02124 Eigenvalues --- 0.02175 0.02189 0.02213 0.02220 0.02230 Eigenvalues --- 0.02233 0.02238 0.02251 0.02263 0.02265 Eigenvalues --- 0.02282 0.02293 0.02296 0.02303 0.02334 Eigenvalues --- 0.02428 0.02482 0.02545 0.03251 0.04393 Eigenvalues --- 0.04654 0.04917 0.04996 0.05255 0.05480 Eigenvalues --- 0.05602 0.05980 0.06194 0.06675 0.06870 Eigenvalues --- 0.07267 0.08469 0.08540 0.09516 0.12674 Eigenvalues --- 0.14199 0.15536 0.15761 0.15945 0.15982 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16021 0.16073 0.16192 0.17153 0.17362 Eigenvalues --- 0.18898 0.19335 0.21025 0.21968 0.22024 Eigenvalues --- 0.22498 0.23007 0.23243 0.23357 0.23663 Eigenvalues --- 0.24142 0.24532 0.24826 0.24984 0.25005 Eigenvalues --- 0.25048 0.25580 0.25828 0.25852 0.26627 Eigenvalues --- 0.27948 0.28981 0.29421 0.29951 0.30291 Eigenvalues --- 0.32913 0.33356 0.33579 0.34482 0.34655 Eigenvalues --- 0.34735 0.34925 0.35018 0.35154 0.35472 Eigenvalues --- 0.35531 0.35566 0.35580 0.35595 0.35669 Eigenvalues --- 0.35818 0.35931 0.36005 0.36217 0.36337 Eigenvalues --- 0.38412 0.39896 0.40243 0.42418 0.42717 Eigenvalues --- 0.43241 0.43573 0.45406 0.46110 0.46421 Eigenvalues --- 0.46893 0.47202 0.47286 0.47704 0.47878 Eigenvalues --- 0.48365 0.48732 0.49808 0.51363 0.51936 Eigenvalues --- 0.52753 0.53136 0.53958 0.55603 0.59815 Eigenvalues --- 0.64312 0.66803 1.29808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.35520065D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42524278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 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0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.272969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927025 6.670893 2 9 0 -1.997757 10.815090 2.821747 3 9 0 2.359744 9.388043 -0.061913 4 8 0 1.085626 8.421240 4.461235 5 7 0 1.126770 11.192986 5.092107 6 7 0 2.133670 10.914656 5.950886 7 7 0 2.715827 12.606094 4.574906 8 7 0 -0.490484 7.381933 6.489618 9 7 0 3.766027 4.254068 11.994204 10 6 0 3.058700 11.785225 5.601513 11 6 0 1.495590 12.200624 4.282499 12 6 0 -0.102813 10.427997 5.112370 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349481 8.336412 4.371341 15 6 0 -1.363212 7.113826 3.443058 16 6 0 -1.475574 7.878473 5.801367 17 6 0 -2.192672 7.231320 8.033138 18 6 0 -0.873234 7.015049 7.765431 19 6 0 2.984001 4.723198 11.281808 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114144 6.374125 10.060771 22 6 0 0.817844 5.812390 10.915237 23 6 0 2.013696 5.303862 10.399539 24 6 0 2.264832 5.364887 9.026417 25 6 0 1.323773 5.925793 8.179832 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174699 9.300938 1.960739 28 6 0 1.276529 9.742011 0.653131 29 6 0 0.310461 10.530604 0.055139 30 6 0 -0.801524 10.887482 0.807236 31 6 0 -0.900507 10.445491 2.113005 32 1 0 4.012331 11.835292 6.108002 33 1 0 0.851222 12.602843 3.514211 34 1 0 0.925572 7.985651 5.320493 35 1 0 -2.207847 8.969388 4.137411 36 1 0 -2.742829 7.006219 8.933926 37 1 0 -1.027321 6.785519 10.475285 38 1 0 0.628415 5.772814 11.981488 39 1 0 3.192710 4.971064 8.628293 40 1 0 1.513357 5.968208 7.114578 41 1 0 1.952444 8.686513 2.392891 42 1 0 0.429441 10.854612 -0.971499 43 1 0 -1.592428 11.502720 0.395397 44 1 0 -0.928571 11.082707 4.834567 45 1 0 -0.245213 10.104489 6.142786 46 1 0 -0.478085 6.499644 3.616354 47 1 0 -2.251508 6.506130 3.627331 48 1 0 -1.372639 7.422595 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476890 3.880723 5.598389 2.842933 0.000000 6 N 5.963114 5.183639 6.207689 3.087811 1.352338 7 N 7.660942 5.338458 5.655328 4.492603 2.188486 8 N 2.551573 5.245161 7.420973 2.771033 4.369516 9 N 9.342946 12.664999 13.178972 9.016402 10.136726 10 C 7.242483 5.851156 6.189460 4.063207 2.083890 11 C 6.630847 4.031995 5.247027 3.805754 1.344183 12 C 4.116094 2.997934 5.823993 2.421454 1.448273 13 C 4.044521 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875203 2.438242 3.848550 15 C 3.699065 3.806314 5.596185 2.956827 5.055583 16 C 1.735330 4.215985 7.167044 2.941139 4.273317 17 C 1.718774 6.327717 9.534454 4.992159 5.946693 18 C 2.540405 6.335998 8.794917 4.090504 5.348069 19 C 8.188604 11.554293 12.281306 7.987463 9.144390 20 C 3.985330 7.619286 9.498260 4.765175 6.046812 21 C 4.700654 8.699060 10.847699 6.081525 7.031992 22 C 6.073185 9.922661 11.647342 6.966488 7.934425 23 C 6.759169 10.192562 11.235758 6.770732 7.977296 24 C 6.291674 9.293671 9.939444 5.618961 7.123253 25 C 4.977411 7.977898 8.999265 4.484634 6.108698 26 C 5.271426 2.370688 3.620220 2.358994 3.017030 27 C 6.426980 3.619180 2.345856 2.652222 3.658908 28 C 7.589225 4.071283 1.345338 4.035162 4.672501 29 C 7.832706 3.614266 2.349193 4.946107 5.145498 30 C 6.919359 2.344028 3.605184 4.795351 4.708691 31 C 5.605978 1.357526 4.059273 3.681915 3.680170 32 H 8.027196 6.925420 6.840169 4.788861 3.125870 33 H 6.817608 3.433985 5.039766 4.293903 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221745 35 H 2.845340 2.276340 6.218720 3.354444 4.120134 36 H 2.454349 7.240260 10.612938 6.055107 6.874765 37 H 4.424470 8.703783 11.370043 6.580952 7.283164 38 H 6.770438 10.780640 12.692947 7.986077 8.780103 39 H 7.115400 9.737020 9.783825 5.805850 7.448828 40 H 4.918649 7.365364 7.994602 3.638757 5.615883 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864407 4.503506 2.589255 5.988862 6.112944 43 H 7.354131 2.554271 4.505625 5.761816 5.435904 44 H 4.186245 2.294826 6.136808 3.358537 2.074346 45 H 3.532770 3.821736 6.767376 2.726183 2.042325 46 H 4.196423 4.643692 5.470446 2.617547 5.175024 47 H 3.436264 4.390955 6.571118 3.936941 5.960281 48 H 4.593234 3.475725 4.882341 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421714 0.000000 9 N 9.140554 11.220751 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903794 0.000000 11 C 2.200994 1.318668 5.660004 11.303674 2.087024 12 C 2.437581 3.602458 3.365354 10.022224 3.475125 13 C 3.303477 4.415656 2.969722 10.005795 4.296301 14 C 4.612444 5.899013 2.477097 10.046990 5.730593 15 C 5.741401 6.934309 3.180420 10.373496 6.784851 16 C 4.718835 6.436027 1.300248 8.886053 5.988513 17 C 6.051444 8.058594 2.302734 7.749850 7.363950 18 C 5.247950 7.370251 1.381593 6.857718 6.549598 19 C 8.214374 10.353478 6.488913 1.157220 9.063308 20 C 5.621255 7.855848 2.467293 5.384142 6.838742 21 C 6.523821 8.771596 3.729671 4.825820 7.696228 22 C 7.239427 9.484543 4.874555 3.504900 8.302521 23 C 7.161419 9.367066 5.086922 2.591465 8.131491 24 C 6.346340 8.512017 4.253891 3.506460 7.319900 25 C 5.523848 7.717496 2.875534 4.827909 6.632545 26 C 4.034171 4.378970 4.429817 11.345655 4.667257 27 C 4.409646 4.486981 5.192895 11.526331 4.793369 28 C 5.493268 5.065064 6.538875 12.842704 5.642459 29 C 6.183156 5.524648 7.208201 13.923976 6.315787 30 C 5.922266 5.433298 6.683942 13.784519 6.220319 31 C 4.914842 4.879245 5.358008 12.559791 5.444254 32 H 2.098004 2.150684 6.344555 9.601198 1.080948 33 H 3.229866 2.145189 6.157201 12.251874 3.146155 34 H 3.230475 5.010929 1.933014 8.156673 4.366460 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924930 8.953021 3.344975 7.700964 8.222020 37 H 6.892882 9.094214 4.065641 5.629524 8.089887 38 H 8.066753 10.291184 5.831109 3.485881 9.097222 39 H 6.604268 8.657428 4.894092 3.488858 7.457355 40 H 5.119210 7.208148 2.530725 5.641237 6.206056 41 H 4.201998 4.550501 4.944997 10.729439 4.595767 42 H 7.129335 6.249629 8.280944 14.926803 7.140276 43 H 6.715138 6.103014 7.438729 14.689735 6.986877 44 H 3.263698 3.958505 4.077602 10.951254 4.120688 45 H 2.520373 4.181391 2.755496 9.195464 3.746157 46 H 5.635924 6.957632 3.005701 9.656266 6.662363 47 H 6.638057 7.923502 3.472885 10.549270 7.743678 48 H 6.092837 6.951968 4.187341 11.338528 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976451 2.526698 1.506845 2.481720 17 C 7.236336 4.808029 4.826085 3.916754 4.665903 18 C 6.680743 4.390956 4.277089 3.673235 4.351177 19 C 10.349763 8.951821 8.927775 8.921263 9.276819 20 C 7.383736 5.363037 5.287829 4.937674 5.488932 21 C 8.362282 6.396927 6.525161 6.143798 6.775062 22 C 9.233748 7.471593 7.589841 7.341020 7.892035 23 C 9.233197 7.660974 7.624630 7.539661 7.941795 24 C 8.356064 6.823532 6.599967 6.600224 6.884432 25 C 7.388656 5.631546 5.348170 5.240418 5.573898 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728501 3.582607 2.535950 3.621159 3.663566 28 C 4.389201 4.717836 3.805916 4.764107 4.653953 29 C 4.697241 5.075126 4.347948 5.118543 5.094462 30 C 4.367898 4.385602 3.844191 4.417132 4.637189 31 C 3.678108 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591017 4.876494 5.919298 34 H 4.378168 2.658185 1.930825 2.489938 3.085997 35 H 4.917051 2.740302 2.164064 1.091867 2.153751 36 H 8.159768 5.769102 5.885541 4.952577 5.662558 37 H 8.604594 6.548528 6.813248 6.306123 7.047895 38 H 10.066935 8.330078 8.549207 8.270336 8.869594 39 H 8.604224 7.280130 6.942043 7.076631 7.227345 40 H 6.845728 5.148840 4.635763 4.618396 4.802828 41 H 4.016007 3.827847 2.732284 3.865170 3.817036 42 H 5.527470 6.121990 5.430737 6.168617 6.057672 43 H 5.013231 5.061997 4.689608 5.088482 5.348192 44 H 2.726000 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792678 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566107 10.540949 7.384106 28 C 6.127901 8.532493 7.914708 11.877403 8.761553 29 C 6.575929 8.988850 8.556217 12.919438 9.553524 30 C 5.869397 8.216841 7.963501 12.729699 9.095427 31 C 4.530375 6.859196 6.612004 11.484815 7.766190 32 H 6.772557 7.962711 7.060493 8.854807 7.138079 33 H 5.741492 7.651095 7.229804 11.268234 8.081980 34 H 2.451169 4.201298 3.186768 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183641 5.870716 4.631880 2.673226 3.401334 40 H 3.782505 4.021674 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786971 6.927985 42 H 7.639254 10.054214 9.631882 13.937846 10.623508 43 H 6.509480 8.771559 8.658742 13.616885 9.865588 44 H 3.391316 5.163525 5.013867 9.865013 6.126697 45 H 2.566223 3.952357 3.545705 8.111452 4.479862 46 H 2.769555 4.794074 4.199598 8.596568 5.102667 47 H 2.685486 4.465479 4.391185 9.443538 5.585739 48 H 3.436835 5.699230 5.407530 10.257510 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075594 9.032093 7.931301 6.723585 27 C 8.708495 9.616671 9.375173 8.161171 7.077496 28 C 10.088623 10.998324 10.734665 9.499888 8.439015 29 C 10.842937 11.851612 11.714369 10.535086 9.393707 30 C 10.318469 11.425874 11.450526 10.366125 9.137309 31 C 8.964451 10.094436 10.178191 9.144790 7.885524 32 H 7.904209 8.342039 8.066685 7.310065 6.814911 33 H 9.087701 10.044230 10.101198 9.207102 8.159309 34 H 5.113537 6.002985 5.845743 4.732430 3.546463 35 H 6.797439 8.066001 8.394746 7.543187 6.170655 36 H 2.929045 4.246082 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271294 9.065224 8.692093 7.425258 6.442475 42 H 11.919783 12.917792 12.752301 11.552665 10.432639 43 H 11.041162 12.200668 12.309054 11.271467 10.010183 44 H 7.081471 8.234121 8.545226 7.775789 6.546572 45 H 5.411414 6.506035 6.802105 6.089292 4.906401 46 H 6.455906 7.444827 7.324648 6.170904 4.939770 47 H 6.780480 7.938248 8.093220 7.130912 5.817619 48 H 7.837399 8.942069 8.944586 7.837202 6.554272 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628046 6.451516 7.214097 7.222857 33 H 3.154582 3.663398 4.068295 4.068387 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308897 8.320943 9.602675 10.028795 9.212815 37 H 8.334115 9.147334 10.513005 11.153240 10.504678 38 H 10.051024 10.637740 12.021075 12.844278 12.372084 39 H 8.156054 8.202223 9.488777 10.616723 10.588996 40 H 5.909379 6.146856 7.486519 8.491059 8.327094 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319655 3.649658 4.729937 5.436239 5.220046 47 H 4.008904 4.725185 5.635941 5.959918 5.408478 48 H 2.672602 3.194833 3.928991 4.239613 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996798 4.958493 0.000000 35 H 2.825993 7.126517 4.790436 3.490808 0.000000 36 H 7.857971 8.771429 8.579785 5.241502 5.210259 37 H 9.129031 8.364894 9.264272 5.641452 6.806730 38 H 11.025356 9.094084 10.880888 7.025226 8.932638 39 H 9.443132 7.358075 9.480530 5.016890 8.082118 40 H 7.133620 6.456062 7.577562 2.763025 5.631871 41 H 3.363282 5.287721 4.219916 3.180649 4.520109 42 H 3.383830 7.994884 4.832784 6.932983 6.050646 43 H 2.132291 8.009855 4.112018 6.554897 4.560612 44 H 2.795306 5.157570 2.687344 3.642214 2.566845 45 H 4.096929 4.596038 3.788582 2.556634 3.026866 46 H 4.243608 7.405491 6.247122 2.661308 3.059937 47 H 4.431360 8.590074 6.841757 3.892251 2.515895 48 H 3.072646 7.889573 5.747165 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282188 4.950988 4.296781 0.000000 40 H 4.743692 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821443 10.108605 7.363631 5.465922 42 H 11.090125 12.235544 13.915608 11.593438 9.509809 43 H 9.718458 11.143405 13.114933 11.547322 9.242517 44 H 6.059210 7.091775 9.038675 8.290325 6.108973 45 H 4.860846 5.513420 7.322368 6.659512 4.598452 46 H 5.801919 6.886822 8.469245 6.397721 4.060276 47 H 5.352704 6.962124 8.866998 7.550203 5.159890 48 H 6.692481 8.111262 9.929694 8.104826 5.718818 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390442 6.053684 4.763554 4.408174 47 H 4.893988 6.873574 5.987127 4.914533 4.827103 48 H 3.557201 5.135111 4.549722 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780063489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 0.000005 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 0.000000190 -0.000000054 2 9 0.000000268 0.000000711 0.000000385 3 9 0.000000079 0.000000632 0.000000125 4 8 -0.000000002 0.000000078 -0.000000059 5 7 0.000000326 -0.000000022 0.000000437 6 7 0.000000236 -0.000000332 0.000000329 7 7 0.000000501 -0.000000120 0.000000702 8 7 -0.000000182 -0.000000017 -0.000000134 9 7 -0.000000537 -0.000001419 -0.000000759 10 6 0.000000438 -0.000000320 0.000000438 11 6 0.000000408 -0.000000025 0.000000615 12 6 0.000000266 0.000000146 0.000000321 13 6 0.000000027 0.000000242 0.000000106 14 6 -0.000000008 0.000000404 -0.000000072 15 6 -0.000000181 0.000000524 -0.000000222 16 6 0.000000144 0.000000094 0.000000038 17 6 -0.000000114 -0.000000140 -0.000000189 18 6 -0.000000126 -0.000000185 -0.000000367 19 6 -0.000000249 -0.000001371 -0.000000457 20 6 -0.000000239 -0.000000499 -0.000000353 21 6 -0.000000237 -0.000000717 -0.000000363 22 6 -0.000000427 -0.000000921 -0.000000430 23 6 -0.000000390 -0.000000970 -0.000000590 24 6 -0.000000320 -0.000000759 -0.000000573 25 6 -0.000000366 -0.000000487 -0.000000430 26 6 0.000000135 0.000000467 0.000000200 27 6 0.000000092 0.000000449 0.000000109 28 6 0.000000078 0.000000678 0.000000181 29 6 0.000000239 0.000000855 0.000000334 30 6 0.000000269 0.000000885 0.000000384 31 6 0.000000184 0.000000715 0.000000304 32 1 0.000000411 -0.000000563 0.000000510 33 1 0.000000475 0.000000259 0.000000653 34 1 -0.000000089 -0.000000075 -0.000000049 35 1 0.000000037 0.000000541 0.000000082 36 1 -0.000000189 -0.000000189 -0.000000236 37 1 -0.000000201 -0.000000696 -0.000000273 38 1 -0.000000310 -0.000001134 -0.000000433 39 1 -0.000000376 -0.000000813 -0.000000578 40 1 -0.000000274 -0.000000370 -0.000000401 41 1 0.000000002 0.000000285 0.000000013 42 1 0.000000243 0.000001020 0.000000377 43 1 0.000000339 0.000001051 0.000000491 44 1 0.000000302 0.000000259 0.000000405 45 1 0.000000189 -0.000000049 0.000000264 46 1 -0.000000255 0.000000397 -0.000000313 47 1 -0.000000265 0.000000605 -0.000000303 48 1 -0.000000153 0.000000706 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000076 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= 2.05D-11 DEPred=-2.27D-12 R=-9.00D+00 Trust test=-9.00D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00269 0.00305 0.00396 0.00795 Eigenvalues --- 0.00933 0.01013 0.01152 0.01545 0.01647 Eigenvalues --- 0.01815 0.01888 0.02036 0.02105 0.02125 Eigenvalues --- 0.02175 0.02189 0.02213 0.02220 0.02230 Eigenvalues --- 0.02233 0.02237 0.02253 0.02262 0.02264 Eigenvalues --- 0.02279 0.02287 0.02300 0.02325 0.02353 Eigenvalues --- 0.02430 0.02479 0.02551 0.03259 0.04235 Eigenvalues --- 0.04627 0.05015 0.05075 0.05291 0.05509 Eigenvalues --- 0.05609 0.05994 0.06597 0.06682 0.07162 Eigenvalues --- 0.07832 0.08442 0.08629 0.09481 0.12619 Eigenvalues --- 0.14532 0.15277 0.15818 0.15940 0.15982 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16069 0.16217 0.17257 0.17421 Eigenvalues --- 0.18900 0.19138 0.20539 0.21553 0.22011 Eigenvalues --- 0.22432 0.23007 0.23317 0.23445 0.23676 Eigenvalues --- 0.24110 0.24511 0.24783 0.24990 0.25003 Eigenvalues --- 0.25068 0.25344 0.25740 0.25878 0.26488 Eigenvalues --- 0.28147 0.29148 0.29437 0.29991 0.30311 Eigenvalues --- 0.32908 0.33418 0.33688 0.34461 0.34670 Eigenvalues --- 0.34736 0.34854 0.35020 0.35183 0.35472 Eigenvalues --- 0.35531 0.35563 0.35586 0.35598 0.35664 Eigenvalues --- 0.35826 0.35917 0.36029 0.36242 0.36408 Eigenvalues --- 0.38586 0.39945 0.40387 0.42417 0.42505 Eigenvalues --- 0.42969 0.43521 0.45257 0.46020 0.46138 Eigenvalues --- 0.46894 0.47225 0.47305 0.47696 0.47882 Eigenvalues --- 0.48385 0.48690 0.49568 0.51360 0.52030 Eigenvalues --- 0.52764 0.53149 0.53957 0.55651 0.59778 Eigenvalues --- 0.64381 0.66807 1.29650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.62466288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13851 0.86149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 -0.00000 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2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 -0.00000 0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 -0.00000 0.00000 2.09511 A59 2.09480 -0.00000 -0.00000 0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A62 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 -0.00000 0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 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-0.85314 D7 -2.95111 0.00000 -0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 -0.00000 -0.00000 0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 0.00000 0.00000 -3.13560 D12 -3.11436 0.00000 -0.00000 0.00000 -0.00000 -3.11436 D13 0.03544 0.00000 -0.00000 0.00000 0.00000 0.03544 D14 -1.56807 0.00000 0.00000 -0.00000 0.00000 -1.56807 D15 2.57259 0.00000 0.00000 -0.00000 0.00000 2.57259 D16 0.53219 0.00000 0.00000 -0.00000 0.00000 0.53219 D17 1.54112 0.00000 0.00000 -0.00000 0.00000 1.54113 D18 -0.60140 0.00000 0.00000 -0.00000 0.00000 -0.60140 D19 -2.64180 -0.00000 0.00000 -0.00000 0.00000 -2.64180 D20 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D21 3.13438 0.00000 0.00000 -0.00000 0.00000 3.13438 D22 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D23 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D24 0.00196 0.00000 0.00000 -0.00000 0.00000 0.00196 D25 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0.00000 -0.01079 D80 3.11279 0.00000 0.00000 -0.00000 0.00000 3.11279 D81 -3.13177 -0.00000 -0.00000 -0.00000 -0.00000 -3.13177 D82 0.00245 0.00000 -0.00000 -0.00000 -0.00000 0.00245 D83 0.00765 -0.00000 -0.00000 0.00000 -0.00000 0.00765 D84 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D85 0.00654 0.00000 0.00000 -0.00000 0.00000 0.00654 D86 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D87 -3.11724 0.00000 -0.00000 0.00000 -0.00000 -3.11724 D88 0.01527 -0.00000 -0.00000 0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D91 0.00674 -0.00000 -0.00000 0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 -0.00000 0.00000 -0.00000 -3.13159 D93 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D94 0.00229 -0.00000 -0.00000 0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 -0.00000 0.00000 -0.00000 -0.00405 D96 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D97 -0.00032 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.965757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927017 6.670891 2 9 0 -1.997755 10.815094 2.821750 3 9 0 2.359739 9.388039 -0.061916 4 8 0 1.085625 8.421236 4.461233 5 7 0 1.126775 11.192983 5.092106 6 7 0 2.133677 10.914648 5.950882 7 7 0 2.715833 12.606089 4.574904 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766030 4.254079 11.994208 10 6 0 3.058708 11.785217 5.601509 11 6 0 1.495595 12.200621 4.282499 12 6 0 -0.102809 10.427996 5.112371 13 6 0 -0.055574 9.191727 4.175585 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363218 7.113830 3.443057 16 6 0 -1.475575 7.878473 5.801367 17 6 0 -2.192675 7.231312 8.033136 18 6 0 -0.873236 7.015047 7.765430 19 6 0 2.984002 4.723207 11.281811 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114153 6.374111 10.060770 22 6 0 0.817836 5.812378 10.915237 23 6 0 2.013697 5.303868 10.399541 24 6 0 2.264841 5.364907 9.026422 25 6 0 1.323780 5.925810 8.179836 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174696 9.300935 1.960737 28 6 0 1.276526 9.742008 0.653130 29 6 0 0.310459 10.530604 0.055139 30 6 0 -0.801524 10.887484 0.807238 31 6 0 -0.900506 10.445493 2.113006 32 1 0 4.012340 11.835281 6.107995 33 1 0 0.851226 12.602843 3.514214 34 1 0 0.925571 7.985649 5.320492 35 1 0 -2.207848 8.969392 4.137414 36 1 0 -2.742833 7.006207 8.933922 37 1 0 -1.027336 6.785490 10.475282 38 1 0 0.628401 5.772791 11.981486 39 1 0 3.192725 4.971099 8.628300 40 1 0 1.513371 5.968237 7.114583 41 1 0 1.952440 8.686508 2.392889 42 1 0 0.429439 10.854613 -0.971499 43 1 0 -1.592427 11.502725 0.395400 44 1 0 -0.928566 11.082707 4.834569 45 1 0 -0.245208 10.104487 6.142787 46 1 0 -0.478093 6.499645 3.616351 47 1 0 -2.251515 6.506135 3.627331 48 1 0 -1.372647 7.422599 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476898 3.880722 5.598390 2.842934 0.000000 6 N 5.963123 5.183638 6.207687 3.087810 1.352338 7 N 7.660951 5.338457 5.655329 4.492604 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369514 9 N 9.342946 12.664996 13.178973 9.016402 10.136719 10 C 7.242492 5.851155 6.189459 4.063207 2.083890 11 C 6.630855 4.031993 5.247029 3.805755 1.344183 12 C 4.116102 2.997934 5.823993 2.421454 1.448273 13 C 4.044524 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699060 3.806313 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273318 17 C 1.718774 6.327719 9.534454 4.992160 5.946700 18 C 2.540405 6.335999 8.794917 4.090505 5.348070 19 C 8.188604 11.554291 12.281307 7.987462 9.144383 20 C 3.985330 7.619286 9.498261 4.765175 6.046811 21 C 4.700654 8.699063 10.847703 6.081530 7.032002 22 C 6.073185 9.922663 11.647347 6.966493 7.934431 23 C 6.759169 10.192560 11.235759 6.770732 7.977291 24 C 6.291674 9.293665 9.939440 5.618955 7.123236 25 C 4.977412 7.977893 8.999261 4.484627 6.108682 26 C 5.271428 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919361 2.344028 3.605184 4.795351 4.708690 31 C 5.605980 1.357526 4.059273 3.681915 3.680169 32 H 8.027206 6.925418 6.840167 4.788861 3.125870 33 H 6.817615 3.433983 5.039770 4.293905 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221744 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055109 6.874773 37 H 4.424469 8.703790 11.370051 6.580962 7.283184 38 H 6.770437 10.780644 12.692954 7.986084 8.780115 39 H 7.115401 9.737011 9.783817 5.805840 7.448802 40 H 4.918651 7.365355 7.994593 3.638742 5.615856 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112943 43 H 7.354134 2.554271 4.505625 5.761816 5.435903 44 H 4.186254 2.294825 6.136808 3.358537 2.074346 45 H 3.532779 3.821736 6.767376 2.726183 2.042325 46 H 4.196418 4.643691 5.470444 2.617547 5.175024 47 H 3.436255 4.390955 6.571117 3.936942 5.960281 48 H 4.593229 3.475724 4.882341 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140545 11.220742 7.629017 0.000000 10 C 1.317434 1.358423 5.724892 9.903784 0.000000 11 C 2.200994 1.318668 5.660002 11.303666 2.087024 12 C 2.437581 3.602458 3.365351 10.022218 3.475125 13 C 3.303476 4.415656 2.969721 10.005793 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934310 3.180423 10.373502 6.784851 16 C 4.718836 6.436028 1.300248 8.886053 5.988515 17 C 6.051453 8.058601 2.302734 7.749850 7.363959 18 C 5.247953 7.370253 1.381593 6.857718 6.549600 19 C 8.214366 10.353470 6.488913 1.157220 9.063299 20 C 5.621254 7.855847 2.467293 5.384142 6.838742 21 C 6.523833 8.771607 3.729672 4.825820 7.696241 22 C 7.239435 9.484552 4.874556 3.504900 8.302531 23 C 7.161412 9.367061 5.086922 2.591465 8.131485 24 C 6.346320 8.511998 4.253891 3.506461 7.319879 25 C 5.523828 7.717478 2.875532 4.827909 6.632525 26 C 4.034169 4.378970 4.429816 11.345653 4.667256 27 C 4.409645 4.486982 5.192895 11.526331 4.793367 28 C 5.493266 5.065064 6.538875 12.842705 5.642458 29 C 6.183154 5.524647 7.208201 13.923976 6.315785 30 C 5.922265 5.433296 6.683942 13.784518 6.220317 31 C 4.914841 4.879244 5.358007 12.559790 5.444252 32 H 2.098004 2.150684 6.344552 9.601187 1.080948 33 H 3.229866 2.145189 6.157199 12.251867 3.146155 34 H 3.230472 5.010929 1.933013 8.156672 4.366459 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924940 8.953030 3.344975 7.700965 8.222031 37 H 6.892906 9.094237 4.065644 5.629524 8.089913 38 H 8.066768 10.291200 5.831111 3.485881 9.097240 39 H 6.604236 8.657397 4.894090 3.488859 7.457321 40 H 5.119177 7.208118 2.530723 5.641237 6.206022 41 H 4.201996 4.550503 4.944997 10.729440 4.595766 42 H 7.129333 6.249628 8.280944 14.926803 7.140274 43 H 6.715136 6.103013 7.438729 14.689734 6.986875 44 H 3.263699 3.958505 4.077599 10.951248 4.120688 45 H 2.520374 4.181391 2.755493 9.195458 3.746158 46 H 5.635924 6.957632 3.005705 9.656275 6.662363 47 H 6.638056 7.923502 3.472888 10.549277 7.743678 48 H 6.092836 6.951969 4.187344 11.338534 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481720 17 C 7.236342 4.808034 4.826088 3.916754 4.665900 18 C 6.680745 4.390957 4.277089 3.673236 4.351178 19 C 10.349756 8.951816 8.927774 8.921264 9.276825 20 C 7.383735 5.363035 5.287828 4.937675 5.488935 21 C 8.362292 6.396934 6.525166 6.143799 6.775063 22 C 9.233754 7.471597 7.589845 7.341021 7.892037 23 C 9.233192 7.660969 7.624628 7.539662 7.941800 24 C 8.356047 6.823520 6.599961 6.600224 6.884439 25 C 7.388640 5.631534 5.348163 5.240417 5.573905 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582608 2.535950 3.621159 3.663566 28 C 4.389202 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347948 5.118542 5.094461 30 C 4.367898 4.385602 3.844191 4.417132 4.637188 31 C 3.678108 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591018 4.876494 5.919298 34 H 4.378168 2.658183 1.930825 2.489939 3.085999 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159776 5.769109 5.885544 4.952577 5.662554 37 H 8.604614 6.548542 6.813257 6.306126 7.047894 38 H 10.066947 8.330087 8.549213 8.270338 8.869595 39 H 8.604198 7.280112 6.942033 7.076630 7.227355 40 H 6.845702 5.148819 4.635751 4.618395 4.802838 41 H 4.016009 3.827847 2.732284 3.865170 3.817036 42 H 5.527470 6.121990 5.430737 6.168616 6.057671 43 H 5.013231 5.061997 4.689608 5.088482 5.348191 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530375 6.859198 6.612004 11.484814 7.766190 32 H 6.772559 7.962720 7.060496 8.854798 7.138079 33 H 5.741493 7.651100 7.229805 11.268228 8.081979 34 H 2.451169 4.201300 3.186769 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937846 10.623508 43 H 6.509480 8.771560 8.658743 13.616883 9.865588 44 H 3.391317 5.163531 5.013868 9.865007 6.126695 45 H 2.566224 3.952364 3.545706 8.111445 4.479859 46 H 2.769555 4.794071 4.199600 8.596576 5.102671 47 H 2.685485 4.465474 4.391186 9.443545 5.585742 48 H 3.436835 5.699227 5.407531 10.257516 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032092 7.931296 6.723579 27 C 8.708499 9.616675 9.375174 8.161166 7.077491 28 C 10.088628 10.998328 10.734666 9.499884 8.439011 29 C 10.842941 11.851616 11.714369 10.535081 9.393702 30 C 10.318473 11.425877 11.450525 10.366120 9.137304 31 C 8.964455 10.094440 10.178190 9.144784 7.885518 32 H 7.904223 8.342049 8.066678 7.310041 6.814890 33 H 9.087709 10.044235 10.101193 9.207087 8.159295 34 H 5.113542 6.002989 5.845742 4.732424 3.546456 35 H 6.797440 8.066002 8.394746 7.543186 6.170653 36 H 2.929043 4.246080 5.260283 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271299 9.065228 8.692093 7.425253 6.442470 42 H 11.919788 12.917796 12.752301 11.552661 10.432635 43 H 11.041166 12.200671 12.309053 11.271462 10.010179 44 H 7.081477 8.234124 8.545221 7.775777 6.546561 45 H 5.411421 6.506039 6.802099 6.089279 4.906387 46 H 6.455908 7.444831 7.324655 6.170914 4.939780 47 H 6.780479 7.938248 8.093227 7.130923 5.817630 48 H 7.837400 8.942072 8.944591 7.837210 6.554279 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628043 6.451513 7.214095 7.222855 33 H 3.154584 3.663402 4.068299 4.068390 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044226 4.092297 36 H 7.308899 8.320944 9.602676 10.028796 9.212817 37 H 8.334124 9.147342 10.513013 11.153248 10.504686 38 H 10.051030 10.637747 12.021082 12.844284 12.372090 39 H 8.156045 8.202214 9.488769 10.616715 10.588988 40 H 5.909368 6.146845 7.486510 8.491051 8.327085 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672602 3.194832 3.928990 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996796 4.958493 0.000000 35 H 2.825994 7.126517 4.790436 3.490808 0.000000 36 H 7.857974 8.771441 8.579792 5.241504 5.210259 37 H 9.129039 8.364922 9.264289 5.641461 6.806732 38 H 11.025362 9.094104 10.880899 7.025232 8.932639 39 H 9.443124 7.358037 9.480507 5.016881 8.082116 40 H 7.133610 6.456026 7.577539 2.763009 5.631868 41 H 3.363282 5.287719 4.219920 3.180649 4.520110 42 H 3.383830 7.994881 4.832787 6.932983 6.050647 43 H 2.132291 8.009853 4.112018 6.554897 4.560612 44 H 2.795306 5.157570 2.687342 3.642213 2.566844 45 H 4.096929 4.596039 3.788581 2.556632 3.026866 46 H 4.243606 7.405490 6.247123 2.661312 3.059937 47 H 4.431359 8.590074 6.841757 3.892253 2.515895 48 H 3.072645 7.889573 5.747166 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821452 10.108612 7.363622 5.465911 42 H 11.090126 12.235552 13.915614 11.593430 9.509800 43 H 9.718460 11.143412 13.114938 11.547314 9.242508 44 H 6.059217 7.091789 9.038682 8.290307 6.108955 45 H 4.860854 5.513436 7.322376 6.659492 4.598430 46 H 5.801915 6.886821 8.469247 6.397733 4.060290 47 H 5.352698 6.962118 8.866996 7.550218 5.159906 48 H 6.692477 8.111261 9.929696 8.104835 5.718828 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763554 4.408174 47 H 4.893988 6.873573 5.987127 4.914533 4.827103 48 H 3.557202 5.135110 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780153714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1840. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1111 588. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000224 -0.000000051 2 9 0.000000263 0.000000697 0.000000375 3 9 0.000000076 0.000000650 0.000000135 4 8 -0.000000010 0.000000087 -0.000000035 5 7 0.000000327 -0.000000032 0.000000413 6 7 0.000000255 -0.000000305 0.000000373 7 7 0.000000482 -0.000000144 0.000000665 8 7 -0.000000133 -0.000000092 -0.000000210 9 7 -0.000000478 -0.000001475 -0.000000705 10 6 0.000000395 -0.000000313 0.000000489 11 6 0.000000469 0.000000007 0.000000585 12 6 0.000000255 0.000000122 0.000000319 13 6 0.000000061 0.000000239 0.000000106 14 6 -0.000000041 0.000000358 -0.000000033 15 6 -0.000000178 0.000000535 -0.000000217 16 6 -0.000000030 0.000000143 -0.000000053 17 6 -0.000000173 -0.000000082 -0.000000179 18 6 -0.000000175 -0.000000198 -0.000000294 19 6 -0.000000463 -0.000001227 -0.000000655 20 6 -0.000000229 -0.000000498 -0.000000305 21 6 -0.000000222 -0.000000651 -0.000000320 22 6 -0.000000247 -0.000000917 -0.000000456 23 6 -0.000000354 -0.000001008 -0.000000517 24 6 -0.000000371 -0.000000853 -0.000000467 25 6 -0.000000303 -0.000000587 -0.000000443 26 6 0.000000121 0.000000472 0.000000189 27 6 0.000000092 0.000000465 0.000000110 28 6 0.000000113 0.000000662 0.000000185 29 6 0.000000216 0.000000867 0.000000331 30 6 0.000000262 0.000000875 0.000000380 31 6 0.000000192 0.000000703 0.000000316 32 1 0.000000400 -0.000000547 0.000000518 33 1 0.000000480 0.000000243 0.000000642 34 1 -0.000000079 -0.000000060 -0.000000074 35 1 0.000000048 0.000000523 0.000000083 36 1 -0.000000163 -0.000000177 -0.000000227 37 1 -0.000000167 -0.000000610 -0.000000273 38 1 -0.000000284 -0.000001052 -0.000000444 39 1 -0.000000436 -0.000000885 -0.000000595 40 1 -0.000000317 -0.000000434 -0.000000430 41 1 0.000000009 0.000000299 0.000000021 42 1 0.000000245 0.000001021 0.000000376 43 1 0.000000332 0.000001040 0.000000488 44 1 0.000000298 0.000000257 0.000000411 45 1 0.000000193 -0.000000045 0.000000268 46 1 -0.000000254 0.000000393 -0.000000318 47 1 -0.000000254 0.000000608 -0.000000309 48 1 -0.000000151 0.000000700 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000056 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= -6.87D-11 DEPred=-1.97D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00280 0.00330 0.00404 0.00772 Eigenvalues --- 0.00969 0.01078 0.01186 0.01467 0.01635 Eigenvalues --- 0.01815 0.01887 0.02014 0.02101 0.02124 Eigenvalues --- 0.02175 0.02188 0.02214 0.02219 0.02227 Eigenvalues --- 0.02234 0.02238 0.02252 0.02263 0.02268 Eigenvalues --- 0.02275 0.02286 0.02298 0.02307 0.02347 Eigenvalues --- 0.02425 0.02476 0.02548 0.03249 0.04355 Eigenvalues --- 0.04604 0.04922 0.05039 0.05241 0.05517 Eigenvalues --- 0.05605 0.05983 0.06629 0.06783 0.06905 Eigenvalues --- 0.07412 0.08450 0.08602 0.09468 0.12624 Eigenvalues --- 0.14431 0.15744 0.15831 0.15948 0.15985 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16107 0.16153 0.17170 0.17312 Eigenvalues --- 0.18821 0.19321 0.21073 0.21997 0.22218 Eigenvalues --- 0.22983 0.23089 0.23273 0.23384 0.23650 Eigenvalues --- 0.24157 0.24579 0.24900 0.24986 0.25004 Eigenvalues --- 0.25052 0.25491 0.25820 0.25871 0.26792 Eigenvalues --- 0.28122 0.29104 0.29446 0.29920 0.30311 Eigenvalues --- 0.32964 0.33590 0.33603 0.34434 0.34668 Eigenvalues --- 0.34737 0.34950 0.35042 0.35418 0.35468 Eigenvalues --- 0.35532 0.35566 0.35581 0.35608 0.35657 Eigenvalues --- 0.35851 0.35914 0.36099 0.36223 0.36727 Eigenvalues --- 0.38330 0.39966 0.40293 0.42399 0.42767 Eigenvalues --- 0.43248 0.43603 0.45992 0.46118 0.46344 Eigenvalues --- 0.46868 0.47244 0.47312 0.47762 0.48022 Eigenvalues --- 0.48538 0.49200 0.49946 0.51090 0.52177 Eigenvalues --- 0.52776 0.53413 0.53941 0.55815 0.59968 Eigenvalues --- 0.64755 0.66646 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.53856894D-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: 0.58212 0.41788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 -0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 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0.00000 0.00000 0.00004 D116 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.773151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927022 6.670893 2 9 0 -1.997756 10.815092 2.821748 3 9 0 2.359742 9.388041 -0.061914 4 8 0 1.085625 8.421238 4.461234 5 7 0 1.126773 11.192985 5.092106 6 7 0 2.133674 10.914653 5.950882 7 7 0 2.715829 12.606093 4.574904 8 7 0 -0.490484 7.381935 6.489619 9 7 0 3.766028 4.254071 11.994206 10 6 0 3.058704 11.785222 5.601510 11 6 0 1.495592 12.200624 4.282499 12 6 0 -0.102811 10.427997 5.112370 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349482 8.336414 4.371342 15 6 0 -1.363215 7.113828 3.443058 16 6 0 -1.475574 7.878474 5.801368 17 6 0 -2.192673 7.231317 8.033138 18 6 0 -0.873235 7.015048 7.765431 19 6 0 2.984001 4.723201 11.281810 20 6 0 0.122013 6.432874 8.683171 21 6 0 -0.114149 6.374117 10.060771 22 6 0 0.817839 5.812382 10.915237 23 6 0 2.013697 5.303864 10.399540 24 6 0 2.264837 5.364897 9.026419 25 6 0 1.323777 5.925802 8.179834 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174698 9.300937 1.960738 28 6 0 1.276528 9.742009 0.653131 29 6 0 0.310460 10.530604 0.055139 30 6 0 -0.801524 10.887482 0.807236 31 6 0 -0.900506 10.445491 2.113005 32 1 0 4.012335 11.835288 6.107997 33 1 0 0.851223 12.602843 3.514212 34 1 0 0.925571 7.985650 5.320493 35 1 0 -2.207848 8.969391 4.137413 36 1 0 -2.742830 7.006214 8.933925 37 1 0 -1.027329 6.785502 10.475283 38 1 0 0.628407 5.772799 11.981487 39 1 0 3.192718 4.971083 8.628297 40 1 0 1.513365 5.968224 7.114581 41 1 0 1.952442 8.686510 2.392890 42 1 0 0.429440 10.854612 -0.971499 43 1 0 -1.592427 11.502722 0.395398 44 1 0 -0.928568 11.082707 4.834568 45 1 0 -0.245210 10.104488 6.142786 46 1 0 -0.478090 6.499644 3.616353 47 1 0 -2.251512 6.506133 3.627332 48 1 0 -1.372644 7.422597 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476894 3.880722 5.598389 2.842934 0.000000 6 N 5.963118 5.183639 6.207686 3.087811 1.352338 7 N 7.660946 5.338457 5.655329 4.492604 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369515 9 N 9.342946 12.664998 13.178972 9.016402 10.136724 10 C 7.242488 5.851155 6.189458 4.063208 2.083890 11 C 6.630851 4.031994 5.247027 3.805755 1.344183 12 C 4.116098 2.997934 5.823993 2.421454 1.448273 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699062 3.806313 5.596185 2.956827 5.055583 16 C 1.735330 4.215985 7.167044 2.941138 4.273318 17 C 1.718774 6.327718 9.534454 4.992159 5.946697 18 C 2.540405 6.335998 8.794917 4.090504 5.348070 19 C 8.188604 11.554293 12.281306 7.987463 9.144388 20 C 3.985330 7.619287 9.498260 4.765175 6.046813 21 C 4.700654 8.699062 10.847701 6.081528 7.031999 22 C 6.073185 9.922663 11.647345 6.966491 7.934430 23 C 6.759169 10.192562 11.235758 6.770732 7.977295 24 C 6.291674 9.293668 9.939441 5.618957 7.123245 25 C 4.977412 7.977896 8.999263 4.484630 6.108690 26 C 5.271427 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672500 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919360 2.344028 3.605184 4.795351 4.708690 31 C 5.605979 1.357526 4.059273 3.681915 3.680169 32 H 8.027201 6.925419 6.840167 4.788862 3.125870 33 H 6.817611 3.433984 5.039768 4.293904 2.133864 34 H 4.129600 4.774444 5.744028 0.976566 3.221745 35 H 2.845341 2.276340 6.218721 3.354444 4.120134 36 H 2.454349 7.240262 10.612938 6.055108 6.874769 37 H 4.424469 8.703788 11.370048 6.580957 7.283176 38 H 6.770438 10.780643 12.692951 7.986081 8.780111 39 H 7.115400 9.737016 9.783820 5.805844 7.448815 40 H 4.918650 7.365359 7.994597 3.638748 5.615869 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112943 43 H 7.354133 2.554271 4.505625 5.761816 5.435903 44 H 4.186250 2.294826 6.136808 3.358537 2.074346 45 H 3.532774 3.821737 6.767376 2.726183 2.042325 46 H 4.196420 4.643691 5.470445 2.617547 5.175024 47 H 3.436259 4.390955 6.571118 3.936942 5.960281 48 H 4.593231 3.475724 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421714 0.000000 9 N 9.140552 11.220750 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903792 0.000000 11 C 2.200994 1.318668 5.660004 11.303672 2.087024 12 C 2.437581 3.602458 3.365352 10.022222 3.475125 13 C 3.303477 4.415657 2.969722 10.005794 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934310 3.180421 10.373499 6.784852 16 C 4.718835 6.436028 1.300248 8.886053 5.988514 17 C 6.051449 8.058598 2.302734 7.749850 7.363955 18 C 5.247952 7.370252 1.381593 6.857718 6.549600 19 C 8.214372 10.353477 6.488913 1.157220 9.063306 20 C 5.621256 7.855849 2.467293 5.384142 6.838744 21 C 6.523830 8.771604 3.729671 4.825820 7.696237 22 C 7.239434 9.484550 4.874556 3.504900 8.302529 23 C 7.161417 9.367066 5.086922 2.591465 8.131490 24 C 6.346331 8.512009 4.253891 3.506461 7.319891 25 C 5.523838 7.717488 2.875533 4.827909 6.632536 26 C 4.034170 4.378970 4.429817 11.345654 4.667256 27 C 4.409645 4.486982 5.192895 11.526331 4.793368 28 C 5.493266 5.065064 6.538875 12.842704 5.642458 29 C 6.183154 5.524648 7.208201 13.923976 6.315785 30 C 5.922265 5.433297 6.683942 13.784519 6.220318 31 C 4.914841 4.879245 5.358008 12.559791 5.444253 32 H 2.098004 2.150684 6.344554 9.601196 1.080948 33 H 3.229866 2.145189 6.157200 12.251873 3.146155 34 H 3.230474 5.010930 1.933013 8.156673 4.366461 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924936 8.953026 3.344976 7.700964 8.222026 37 H 6.892897 9.094228 4.065643 5.629524 8.089903 38 H 8.066764 10.291195 5.831110 3.485881 9.097235 39 H 6.604252 8.657413 4.894091 3.488858 7.457338 40 H 5.119192 7.208133 2.530724 5.641237 6.206039 41 H 4.201996 4.550502 4.944997 10.729439 4.595766 42 H 7.129333 6.249628 8.280944 14.926803 7.140274 43 H 6.715137 6.103013 7.438729 14.689735 6.986876 44 H 3.263698 3.958505 4.077601 10.951252 4.120688 45 H 2.520374 4.181391 2.755495 9.195462 3.746157 46 H 5.635924 6.957633 3.005703 9.656270 6.662364 47 H 6.638056 7.923502 3.472887 10.549273 7.743679 48 H 6.092836 6.951969 4.187342 11.338531 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236339 4.808032 4.826087 3.916754 4.665901 18 C 6.680745 4.390957 4.277089 3.673235 4.351177 19 C 10.349761 8.951820 8.927775 8.921264 9.276821 20 C 7.383736 5.363037 5.287829 4.937675 5.488933 21 C 8.362289 6.396932 6.525164 6.143799 6.775062 22 C 9.233753 7.471597 7.589844 7.341020 7.892035 23 C 9.233196 7.660973 7.624629 7.539662 7.941797 24 C 8.356056 6.823526 6.599964 6.600224 6.884435 25 C 7.388648 5.631540 5.348166 5.240417 5.573902 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728502 3.582607 2.535950 3.621159 3.663566 28 C 4.389201 4.717836 3.805916 4.764108 4.653953 29 C 4.697241 5.075126 4.347948 5.118543 5.094462 30 C 4.367898 4.385602 3.844191 4.417132 4.637189 31 C 3.678108 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591018 4.876494 5.919298 34 H 4.378169 2.658184 1.930825 2.489938 3.085997 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159772 5.769106 5.885542 4.952577 5.662556 37 H 8.604606 6.548537 6.813253 6.306125 7.047894 38 H 10.066944 8.330085 8.549210 8.270337 8.869594 39 H 8.604212 7.280121 6.942037 7.076631 7.227350 40 H 6.845714 5.148829 4.635756 4.618395 4.802833 41 H 4.016008 3.827847 2.732284 3.865170 3.817037 42 H 5.527470 6.121990 5.430737 6.168617 6.057672 43 H 5.013231 5.061997 4.689608 5.088483 5.348192 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566108 10.540949 7.384106 28 C 6.127901 8.532493 7.914709 11.877403 8.761554 29 C 6.575930 8.988850 8.556218 12.919438 9.553524 30 C 5.869397 8.216842 7.963502 12.729699 9.095427 31 C 4.530375 6.859197 6.612004 11.484815 7.766190 32 H 6.772558 7.962716 7.060495 8.854806 7.138081 33 H 5.741492 7.651098 7.229804 11.268233 8.081980 34 H 2.451168 4.201298 3.186768 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937846 10.623508 43 H 6.509480 8.771560 8.658743 13.616885 9.865588 44 H 3.391317 5.163528 5.013868 9.865011 6.126697 45 H 2.566223 3.952361 3.545706 8.111450 4.479861 46 H 2.769555 4.794072 4.199599 8.596572 5.102668 47 H 2.685486 4.465477 4.391185 9.443542 5.585741 48 H 3.436835 5.699228 5.407530 10.257513 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075596 9.032093 7.931298 6.723581 27 C 8.708497 9.616673 9.375173 8.161168 7.077493 28 C 10.088626 10.998327 10.734665 9.499886 8.439012 29 C 10.842939 11.851615 11.714369 10.535083 9.393704 30 C 10.318471 11.425876 11.450526 10.366122 9.137306 31 C 8.964453 10.094439 10.178191 9.144787 7.885521 32 H 7.904219 8.342047 8.066684 7.310055 6.814901 33 H 9.087707 10.044235 10.101197 9.207095 8.159302 34 H 5.113540 6.002987 5.845743 4.732427 3.546459 35 H 6.797440 8.066002 8.394746 7.543187 6.170654 36 H 2.929043 4.246081 5.260283 5.270598 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271297 9.065226 8.692093 7.425255 6.442472 42 H 11.919786 12.917795 12.752301 11.552663 10.432636 43 H 11.041165 12.200670 12.309054 11.271464 10.010181 44 H 7.081476 8.234124 8.545225 7.775783 6.546566 45 H 5.411419 6.506038 6.802103 6.089286 4.906394 46 H 6.455907 7.444828 7.324651 6.170909 4.939775 47 H 6.780479 7.938247 8.093223 7.130917 5.817624 48 H 7.837399 8.942070 8.944588 7.837206 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638035 5.628044 6.451514 7.214095 7.222855 33 H 3.154583 3.663401 4.068297 4.068389 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308898 8.320944 9.602675 10.028796 9.212816 37 H 8.334120 9.147339 10.513010 11.153245 10.504683 38 H 10.051028 10.637744 12.021079 12.844281 12.372088 39 H 8.156049 8.202218 9.488772 10.616719 10.588991 40 H 5.909373 6.146849 7.486513 8.491054 8.327088 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319655 3.649658 4.729937 5.436238 5.220045 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996798 4.958493 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857973 8.771436 8.579789 5.241503 5.210259 37 H 9.129036 8.364911 9.264283 5.641457 6.806732 38 H 11.025360 9.094098 10.880896 7.025230 8.932639 39 H 9.443128 7.358057 9.480519 5.016885 8.082117 40 H 7.133614 6.456044 7.577550 2.763016 5.631869 41 H 3.363282 5.287720 4.219918 3.180649 4.520110 42 H 3.383830 7.994881 4.832786 6.932983 6.050647 43 H 2.132291 8.009853 4.112018 6.554897 4.560612 44 H 2.795306 5.157569 2.687342 3.642214 2.566844 45 H 4.096929 4.596038 3.788581 2.556633 3.026866 46 H 4.243607 7.405491 6.247123 2.661310 3.059937 47 H 4.431359 8.590075 6.841757 3.892252 2.515895 48 H 3.072645 7.889573 5.747166 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821448 10.108609 7.363625 5.465915 42 H 11.090126 12.235549 13.915612 11.593433 9.509803 43 H 9.718459 11.143410 13.114937 11.547318 9.242512 44 H 6.059214 7.091784 9.038681 8.290316 6.108963 45 H 4.860851 5.513430 7.322374 6.659502 4.598440 46 H 5.801916 6.886821 8.469245 6.397727 4.060283 47 H 5.352701 6.962120 8.866997 7.550210 5.159899 48 H 6.692479 8.111261 9.929695 8.104830 5.718823 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390441 6.053683 4.763554 4.408174 47 H 4.893989 6.873574 5.987127 4.914533 4.827103 48 H 3.557202 5.135111 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779858388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3137 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000171 -0.000000086 2 9 0.000000275 0.000000716 0.000000386 3 9 0.000000072 0.000000628 0.000000117 4 8 -0.000000016 0.000000053 -0.000000015 5 7 0.000000315 -0.000000030 0.000000394 6 7 0.000000309 -0.000000303 0.000000420 7 7 0.000000493 -0.000000202 0.000000617 8 7 -0.000000142 0.000000017 -0.000000242 9 7 -0.000000387 -0.000001498 -0.000000617 10 6 0.000000413 -0.000000344 0.000000479 11 6 0.000000411 0.000000115 0.000000622 12 6 0.000000223 0.000000106 0.000000300 13 6 0.000000044 0.000000245 0.000000109 14 6 -0.000000020 0.000000406 -0.000000003 15 6 -0.000000193 0.000000530 -0.000000209 16 6 -0.000000077 0.000000164 -0.000000133 17 6 -0.000000181 -0.000000123 -0.000000208 18 6 -0.000000209 -0.000000246 -0.000000164 19 6 -0.000000736 -0.000001085 -0.000000911 20 6 -0.000000237 -0.000000492 -0.000000342 21 6 -0.000000233 -0.000000748 -0.000000254 22 6 -0.000000148 -0.000001039 -0.000000503 23 6 -0.000000272 -0.000001040 -0.000000448 24 6 -0.000000362 -0.000000782 -0.000000313 25 6 -0.000000205 -0.000000562 -0.000000420 26 6 0.000000124 0.000000475 0.000000180 27 6 0.000000069 0.000000448 0.000000119 28 6 0.000000109 0.000000667 0.000000191 29 6 0.000000216 0.000000869 0.000000322 30 6 0.000000269 0.000000895 0.000000393 31 6 0.000000211 0.000000686 0.000000308 32 1 0.000000406 -0.000000561 0.000000507 33 1 0.000000486 0.000000254 0.000000665 34 1 -0.000000050 -0.000000046 -0.000000095 35 1 0.000000054 0.000000515 0.000000093 36 1 -0.000000160 -0.000000196 -0.000000226 37 1 -0.000000213 -0.000000663 -0.000000280 38 1 -0.000000324 -0.000001097 -0.000000484 39 1 -0.000000429 -0.000000803 -0.000000594 40 1 -0.000000292 -0.000000378 -0.000000435 41 1 -0.000000004 0.000000288 0.000000015 42 1 0.000000246 0.000001022 0.000000375 43 1 0.000000335 0.000001055 0.000000494 44 1 0.000000310 0.000000249 0.000000423 45 1 0.000000195 -0.000000036 0.000000255 46 1 -0.000000255 0.000000393 -0.000000324 47 1 -0.000000250 0.000000608 -0.000000311 48 1 -0.000000151 0.000000699 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000068 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= 5.64D-11 DEPred=-6.77D-12 R=-8.33D+00 Trust test=-8.33D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00283 0.00306 0.00389 0.00787 Eigenvalues --- 0.00942 0.01028 0.01151 0.01515 0.01655 Eigenvalues --- 0.01817 0.01890 0.01995 0.02110 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02220 0.02230 Eigenvalues --- 0.02235 0.02237 0.02254 0.02263 0.02267 Eigenvalues --- 0.02277 0.02289 0.02300 0.02326 0.02350 Eigenvalues --- 0.02428 0.02477 0.02559 0.03250 0.04316 Eigenvalues --- 0.04651 0.04971 0.05101 0.05354 0.05511 Eigenvalues --- 0.05612 0.05986 0.06607 0.06682 0.07187 Eigenvalues --- 0.08020 0.08453 0.08631 0.09519 0.12651 Eigenvalues --- 0.14819 0.15367 0.15830 0.15932 0.15981 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16022 0.16078 0.16232 0.17255 0.17672 Eigenvalues --- 0.18869 0.19236 0.20732 0.21642 0.22011 Eigenvalues --- 0.22427 0.23002 0.23303 0.23391 0.23666 Eigenvalues --- 0.24118 0.24515 0.24812 0.24986 0.25008 Eigenvalues --- 0.25074 0.25489 0.25696 0.25867 0.26511 Eigenvalues --- 0.28239 0.29220 0.29507 0.30151 0.30417 Eigenvalues --- 0.32905 0.33540 0.33686 0.34496 0.34691 Eigenvalues --- 0.34744 0.34878 0.35034 0.35188 0.35481 Eigenvalues --- 0.35530 0.35568 0.35575 0.35597 0.35657 Eigenvalues --- 0.35872 0.35911 0.36034 0.36252 0.36382 Eigenvalues --- 0.38414 0.39872 0.40334 0.42332 0.42796 Eigenvalues --- 0.43268 0.43584 0.45648 0.46112 0.46413 Eigenvalues --- 0.46924 0.47216 0.47333 0.47776 0.47876 Eigenvalues --- 0.48466 0.48760 0.49624 0.51123 0.52095 Eigenvalues --- 0.52806 0.53254 0.53951 0.55699 0.59800 Eigenvalues --- 0.64445 0.66844 1.29310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.14840801D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46716 0.53284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 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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=-3.589261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927016 6.670891 2 9 0 -1.997755 10.815094 2.821750 3 9 0 2.359740 9.388040 -0.061915 4 8 0 1.085624 8.421236 4.461232 5 7 0 1.126774 11.192982 5.092107 6 7 0 2.133675 10.914648 5.950885 7 7 0 2.715834 12.606087 4.574906 8 7 0 -0.490485 7.381934 6.489618 9 7 0 3.766032 4.254082 11.994208 10 6 0 3.058707 11.785215 5.601512 11 6 0 1.495596 12.200620 4.282500 12 6 0 -0.102810 10.427995 5.112371 13 6 0 -0.055575 9.191727 4.175585 14 6 0 -1.349483 8.336414 4.371341 15 6 0 -1.363218 7.113829 3.443056 16 6 0 -1.475575 7.878472 5.801366 17 6 0 -2.192675 7.231312 8.033135 18 6 0 -0.873236 7.015046 7.765429 19 6 0 2.984004 4.723210 11.281811 20 6 0 0.122013 6.432874 8.683170 21 6 0 -0.114150 6.374116 10.060770 22 6 0 0.817839 5.812384 10.915237 23 6 0 2.013698 5.303869 10.399540 24 6 0 2.264839 5.364903 9.026420 25 6 0 1.323778 5.925805 8.179834 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174696 9.300936 1.960738 28 6 0 1.276527 9.742010 0.653130 29 6 0 0.310459 10.530606 0.055140 30 6 0 -0.801524 10.887485 0.807238 31 6 0 -0.900506 10.445493 2.113006 32 1 0 4.012338 11.835280 6.108000 33 1 0 0.851228 12.602841 3.514213 34 1 0 0.925570 7.985648 5.320492 35 1 0 -2.207848 8.969391 4.137413 36 1 0 -2.742832 7.006207 8.933922 37 1 0 -1.027332 6.785500 10.475282 38 1 0 0.628406 5.772801 11.981487 39 1 0 3.192722 4.971091 8.628298 40 1 0 1.513367 5.968228 7.114581 41 1 0 1.952440 8.686508 2.392889 42 1 0 0.429440 10.854615 -0.971498 43 1 0 -1.592426 11.502726 0.395401 44 1 0 -0.928567 11.082707 4.834569 45 1 0 -0.245210 10.104486 6.142787 46 1 0 -0.478092 6.499644 3.616350 47 1 0 -2.251515 6.506134 3.627329 48 1 0 -1.372646 7.422599 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476897 3.880722 5.598390 2.842933 0.000000 6 N 5.963120 5.183639 6.207688 3.087811 1.352338 7 N 7.660949 5.338458 5.655328 4.492602 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369513 9 N 9.342946 12.664995 13.178971 9.016400 10.136715 10 C 7.242490 5.851156 6.189460 4.063206 2.083890 11 C 6.630854 4.031994 5.247027 3.805753 1.344183 12 C 4.116101 2.997934 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699061 3.806314 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273318 17 C 1.718774 6.327719 9.534454 4.992160 5.946698 18 C 2.540405 6.335998 8.794917 4.090504 5.348068 19 C 8.188604 11.554290 12.281306 7.987461 9.144380 20 C 3.985330 7.619286 9.498260 4.765174 6.046809 21 C 4.700654 8.699061 10.847701 6.081528 7.031996 22 C 6.073185 9.922661 11.647345 6.966490 7.934425 23 C 6.759169 10.192560 11.235758 6.770731 7.977288 24 C 6.291674 9.293666 9.939441 5.618956 7.123238 25 C 4.977412 7.977894 8.999262 4.484628 6.108684 26 C 5.271428 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919361 2.344028 3.605184 4.795351 4.708690 31 C 5.605980 1.357526 4.059273 3.681915 3.680169 32 H 8.027203 6.925419 6.840169 4.788860 3.125870 33 H 6.817615 3.433984 5.039766 4.293903 2.133864 34 H 4.129601 4.774444 5.744028 0.976566 3.221744 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055109 6.874771 37 H 4.424469 8.703787 11.370048 6.580958 7.283175 38 H 6.770438 10.780641 12.692951 7.986081 8.780107 39 H 7.115400 9.737013 9.783819 5.805842 7.448806 40 H 4.918650 7.365358 7.994596 3.638746 5.615862 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112944 43 H 7.354134 2.554271 4.505625 5.761816 5.435903 44 H 4.186253 2.294825 6.136808 3.358537 2.074346 45 H 3.532777 3.821736 6.767376 2.726183 2.042325 46 H 4.196419 4.643692 5.470444 2.617547 5.175024 47 H 3.436256 4.390955 6.571117 3.936942 5.960281 48 H 4.593230 3.475725 4.882341 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421710 0.000000 9 N 9.140540 11.220737 7.629017 0.000000 10 C 1.317434 1.358423 5.724891 9.903779 0.000000 11 C 2.200994 1.318668 5.660001 11.303662 2.087024 12 C 2.437581 3.602458 3.365351 10.022216 3.475125 13 C 3.303477 4.415656 2.969721 10.005792 4.296301 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741401 6.934309 3.180423 10.373502 6.784851 16 C 4.718835 6.436028 1.300248 8.886053 5.988514 17 C 6.051449 8.058599 2.302734 7.749850 7.363956 18 C 5.247950 7.370250 1.381593 6.857718 6.549597 19 C 8.214362 10.353465 6.488913 1.157220 9.063294 20 C 5.621251 7.855844 2.467293 5.384142 6.838738 21 C 6.523826 8.771600 3.729671 4.825820 7.696232 22 C 7.239427 9.484544 4.874556 3.504900 8.302522 23 C 7.161408 9.367056 5.086922 2.591465 8.131480 24 C 6.346321 8.511998 4.253891 3.506460 7.319879 25 C 5.523830 7.717479 2.875533 4.827909 6.632526 26 C 4.034170 4.378970 4.429816 11.345652 4.667256 27 C 4.409646 4.486981 5.192895 11.526330 4.793368 28 C 5.493267 5.065064 6.538875 12.842703 5.642459 29 C 6.183155 5.524647 7.208201 13.923975 6.315786 30 C 5.922265 5.433297 6.683942 13.784516 6.220318 31 C 4.914842 4.879244 5.358007 12.559789 5.444253 32 H 2.098004 2.150684 6.344551 9.601181 1.080948 33 H 3.229866 2.145189 6.157198 12.251863 3.146155 34 H 3.230472 5.010927 1.933013 8.156671 4.366458 35 H 5.091319 6.136742 3.316961 10.938492 6.148907 36 H 6.924936 8.953027 3.344976 7.700964 8.222027 37 H 6.892895 9.094226 4.065643 5.629524 8.089901 38 H 8.066758 10.291189 5.831110 3.485881 9.097228 39 H 6.604241 8.657400 4.894091 3.488858 7.457324 40 H 5.119184 7.208123 2.530724 5.641237 6.206029 41 H 4.201998 4.550501 4.944996 10.729438 4.595767 42 H 7.129334 6.249628 8.280944 14.926802 7.140275 43 H 6.715137 6.103014 7.438729 14.689733 6.986876 44 H 3.263698 3.958505 4.077600 10.951246 4.120688 45 H 2.520373 4.181391 2.755493 9.195456 3.746157 46 H 5.635924 6.957631 3.005705 9.656275 6.662363 47 H 6.638056 7.923501 3.472888 10.549278 7.743678 48 H 6.092837 6.951968 4.187344 11.338534 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481720 17 C 7.236341 4.808033 4.826087 3.916754 4.665901 18 C 6.680743 4.390956 4.277089 3.673236 4.351179 19 C 10.349752 8.951815 8.927773 8.921264 9.276825 20 C 7.383733 5.363034 5.287828 4.937675 5.488935 21 C 8.362286 6.396930 6.525163 6.143799 6.775064 22 C 9.233748 7.471593 7.589842 7.341021 7.892037 23 C 9.233189 7.660968 7.624628 7.539662 7.941800 24 C 8.356048 6.823522 6.599962 6.600225 6.884439 25 C 7.388642 5.631536 5.348165 5.240418 5.573905 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728502 3.582608 2.535950 3.621159 3.663566 28 C 4.389201 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367898 4.385602 3.844191 4.417132 4.637189 31 C 3.678108 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591017 4.876494 5.919298 34 H 4.378166 2.658184 1.930825 2.489938 3.085999 35 H 4.917051 2.740302 2.164064 1.091867 2.153751 36 H 8.159774 5.769107 5.885543 4.952577 5.662555 37 H 8.604605 6.548536 6.813253 6.306125 7.047895 38 H 10.066939 8.330081 8.549209 8.270337 8.869596 39 H 8.604201 7.280115 6.942035 7.076631 7.227354 40 H 6.845707 5.148825 4.635755 4.618396 4.802837 41 H 4.016008 3.827847 2.732284 3.865170 3.817035 42 H 5.527469 6.121990 5.430737 6.168617 6.057672 43 H 5.013231 5.061997 4.689608 5.088483 5.348192 44 H 2.725999 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452703 2.418696 25 C 4.160096 3.753840 2.486976 3.718177 1.398108 26 C 3.869724 6.254604 5.764202 10.295907 6.771166 27 C 4.878296 7.245450 6.566107 10.540948 7.384106 28 C 6.127901 8.532493 7.914709 11.877402 8.761553 29 C 6.575930 8.988851 8.556218 12.919436 9.553524 30 C 5.869397 8.216843 7.963502 12.729697 9.095427 31 C 4.530375 6.859198 6.612004 11.484813 7.766190 32 H 6.772558 7.962716 7.060492 8.854792 7.138075 33 H 5.741493 7.651100 7.229804 11.268225 8.081977 34 H 2.451169 4.201299 3.186768 7.100562 3.790041 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054215 9.631882 13.937844 10.623508 43 H 6.509481 8.771560 8.658743 13.616882 9.865588 44 H 3.391318 5.163530 5.013867 9.865006 6.126695 45 H 2.566224 3.952363 3.545705 8.111444 4.479859 46 H 2.769555 4.794072 4.199600 8.596576 5.102671 47 H 2.685485 4.465476 4.391186 9.443546 5.585743 48 H 3.436835 5.699228 5.407531 10.257516 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075595 9.032092 7.931297 6.723580 27 C 8.708497 9.616673 9.375173 8.161167 7.077492 28 C 10.088626 10.998326 10.734665 9.499885 8.439012 29 C 10.842939 11.851614 11.714368 10.535082 9.393703 30 C 10.318471 11.425875 11.450524 10.366121 9.137306 31 C 8.964453 10.094437 10.178189 9.144786 7.885520 32 H 7.904214 8.342039 8.066672 7.310041 6.814891 33 H 9.087704 10.044230 10.101191 9.207088 8.159297 34 H 5.113540 6.002987 5.845741 4.732425 3.546457 35 H 6.797440 8.066001 8.394745 7.543187 6.170654 36 H 2.929044 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271297 9.065226 8.692092 7.425254 6.442471 42 H 11.919786 12.917794 12.752301 11.552662 10.432636 43 H 11.041164 12.200669 12.309053 11.271463 10.010180 44 H 7.081474 8.234121 8.545220 7.775779 6.546563 45 H 5.411416 6.506035 6.802098 6.089281 4.906390 46 H 6.455909 7.444831 7.324655 6.170914 4.939779 47 H 6.780481 7.938250 8.093227 7.130922 5.817629 48 H 7.837401 8.942072 8.944591 7.837209 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638035 5.628045 6.451515 7.214096 7.222856 33 H 3.154582 3.663399 4.068296 4.068387 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092298 36 H 7.308899 8.320944 9.602675 10.028796 9.212817 37 H 8.334120 9.147339 10.513010 11.153244 10.504682 38 H 10.051027 10.637743 12.021079 12.844281 12.372087 39 H 8.156047 8.202216 9.488771 10.616717 10.588990 40 H 5.909372 6.146848 7.486513 8.491054 8.327088 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649657 4.729936 5.436238 5.220045 47 H 4.008904 4.725184 5.635941 5.959918 5.408478 48 H 2.672602 3.194832 3.928991 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482863 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996795 4.958491 0.000000 35 H 2.825994 7.126517 4.790436 3.490808 0.000000 36 H 7.857973 8.771436 8.579791 5.241504 5.210259 37 H 9.129035 8.364909 9.264282 5.641457 6.806731 38 H 11.025358 9.094091 10.880892 7.025230 8.932638 39 H 9.443126 7.358041 9.480510 5.016883 8.082117 40 H 7.133613 6.456032 7.577543 2.763014 5.631870 41 H 3.363282 5.287720 4.219917 3.180649 4.520109 42 H 3.383830 7.994883 4.832785 6.932983 6.050647 43 H 2.132291 8.009854 4.112018 6.554897 4.560612 44 H 2.795305 5.157570 2.687343 3.642213 2.566845 45 H 4.096929 4.596038 3.788581 2.556633 3.026865 46 H 4.243607 7.405490 6.247122 2.661311 3.059937 47 H 4.431360 8.590074 6.841757 3.892253 2.515895 48 H 3.072646 7.889573 5.747165 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950567 2.471003 0.000000 41 H 8.225212 8.821448 10.108609 7.363624 5.465914 42 H 11.090126 12.235549 13.915611 11.593432 9.509803 43 H 9.718460 11.143409 13.114935 11.547316 9.242511 44 H 6.059216 7.091783 9.038678 8.290311 6.108960 45 H 4.860852 5.513429 7.322371 6.659496 4.598436 46 H 5.801916 6.886823 8.469248 6.397732 4.060288 47 H 5.352700 6.962121 8.866999 7.550216 5.159903 48 H 6.692478 8.111262 9.929696 8.104835 5.718827 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490948 6.390441 6.053683 4.763554 4.408174 47 H 4.893987 6.873574 5.987127 4.914533 4.827103 48 H 3.557201 5.135110 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781229415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2410 2232. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000219 -0.000000072 2 9 0.000000260 0.000000700 0.000000377 3 9 0.000000078 0.000000646 0.000000129 4 8 -0.000000018 0.000000073 -0.000000029 5 7 0.000000320 -0.000000037 0.000000445 6 7 0.000000296 -0.000000322 0.000000331 7 7 0.000000488 -0.000000116 0.000000680 8 7 -0.000000138 -0.000000087 -0.000000151 9 7 -0.000000539 -0.000001450 -0.000000759 10 6 0.000000394 -0.000000336 0.000000510 11 6 0.000000443 0.000000013 0.000000563 12 6 0.000000228 0.000000113 0.000000317 13 6 0.000000083 0.000000256 0.000000102 14 6 -0.000000029 0.000000357 -0.000000029 15 6 -0.000000175 0.000000533 -0.000000220 16 6 -0.000000058 0.000000172 -0.000000079 17 6 -0.000000113 -0.000000098 -0.000000194 18 6 -0.000000157 -0.000000226 -0.000000240 19 6 -0.000000237 -0.000001354 -0.000000450 20 6 -0.000000227 -0.000000489 -0.000000343 21 6 -0.000000241 -0.000000660 -0.000000381 22 6 -0.000000400 -0.000000891 -0.000000413 23 6 -0.000000406 -0.000000977 -0.000000573 24 6 -0.000000355 -0.000000797 -0.000000626 25 6 -0.000000349 -0.000000535 -0.000000427 26 6 0.000000123 0.000000476 0.000000184 27 6 0.000000079 0.000000468 0.000000124 28 6 0.000000115 0.000000657 0.000000193 29 6 0.000000214 0.000000869 0.000000321 30 6 0.000000255 0.000000878 0.000000383 31 6 0.000000213 0.000000688 0.000000320 32 1 0.000000403 -0.000000547 0.000000513 33 1 0.000000477 0.000000250 0.000000647 34 1 -0.000000072 -0.000000054 -0.000000077 35 1 0.000000043 0.000000524 0.000000085 36 1 -0.000000166 -0.000000186 -0.000000227 37 1 -0.000000179 -0.000000647 -0.000000270 38 1 -0.000000294 -0.000001095 -0.000000422 39 1 -0.000000395 -0.000000865 -0.000000586 40 1 -0.000000296 -0.000000407 -0.000000408 41 1 0.000000004 0.000000302 0.000000017 42 1 0.000000243 0.000001020 0.000000372 43 1 0.000000330 0.000001042 0.000000485 44 1 0.000000305 0.000000255 0.000000412 45 1 0.000000196 -0.000000037 0.000000259 46 1 -0.000000258 0.000000396 -0.000000319 47 1 -0.000000260 0.000000605 -0.000000308 48 1 -0.000000151 0.000000698 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000023 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 DE= -3.32D-11 DEPred=-3.59D-12 R= 9.25D+00 Trust test= 9.25D+00 RLast= 8.82D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00280 0.00338 0.00341 0.00785 Eigenvalues --- 0.00885 0.00989 0.01145 0.01479 0.01641 Eigenvalues --- 0.01815 0.01892 0.02016 0.02106 0.02124 Eigenvalues --- 0.02175 0.02189 0.02214 0.02219 0.02230 Eigenvalues --- 0.02235 0.02238 0.02253 0.02263 0.02266 Eigenvalues --- 0.02275 0.02293 0.02298 0.02304 0.02341 Eigenvalues --- 0.02434 0.02482 0.02552 0.03261 0.04420 Eigenvalues --- 0.04651 0.04921 0.05034 0.05289 0.05485 Eigenvalues --- 0.05603 0.05977 0.06281 0.06679 0.06886 Eigenvalues --- 0.07315 0.08468 0.08548 0.09524 0.12654 Eigenvalues --- 0.14374 0.15495 0.15788 0.15935 0.15982 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16023 0.16083 0.16183 0.17244 0.17415 Eigenvalues --- 0.18911 0.19315 0.21083 0.21958 0.22027 Eigenvalues --- 0.22513 0.23012 0.23256 0.23402 0.23696 Eigenvalues --- 0.24148 0.24528 0.24825 0.24974 0.25007 Eigenvalues --- 0.25049 0.25565 0.25803 0.25906 0.26716 Eigenvalues --- 0.28095 0.29123 0.29477 0.30162 0.30305 Eigenvalues --- 0.32972 0.33388 0.33646 0.34495 0.34663 Eigenvalues --- 0.34729 0.34941 0.35023 0.35217 0.35476 Eigenvalues --- 0.35532 0.35560 0.35567 0.35596 0.35649 Eigenvalues --- 0.35873 0.35942 0.36010 0.36230 0.36297 Eigenvalues --- 0.38366 0.40080 0.40294 0.42483 0.42733 Eigenvalues --- 0.43256 0.43598 0.45537 0.46111 0.46559 Eigenvalues --- 0.46937 0.47261 0.47342 0.47707 0.47938 Eigenvalues --- 0.48394 0.48739 0.49773 0.50996 0.52002 Eigenvalues --- 0.52775 0.53236 0.53938 0.55560 0.59830 Eigenvalues --- 0.64377 0.66697 1.29568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.59658842D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44740632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 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0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.733775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927033 6.670898 2 9 0 -1.997757 10.815087 2.821745 3 9 0 2.359746 9.388040 -0.061913 4 8 0 1.085628 8.421242 4.461236 5 7 0 1.126770 11.192991 5.092103 6 7 0 2.133675 10.914661 5.950876 7 7 0 2.715820 12.606106 4.574900 8 7 0 -0.490482 7.381936 6.489621 9 7 0 3.766021 4.254050 11.994202 10 6 0 3.058701 11.785235 5.601504 11 6 0 1.495584 12.200632 4.282496 12 6 0 -0.102811 10.428000 5.112369 13 6 0 -0.055572 9.191729 4.175586 14 6 0 -1.349479 8.336414 4.371343 15 6 0 -1.363210 7.113827 3.443062 16 6 0 -1.475571 7.878477 5.801370 17 6 0 -2.192670 7.231326 8.033142 18 6 0 -0.873233 7.015052 7.765434 19 6 0 2.983996 4.723185 11.281807 20 6 0 0.122014 6.432874 8.683172 21 6 0 -0.114148 6.374116 10.060773 22 6 0 0.817839 5.812376 10.915237 23 6 0 2.013694 5.303854 10.399539 24 6 0 2.264834 5.364888 9.026419 25 6 0 1.323775 5.925798 8.179835 26 6 0 0.065315 9.651160 2.725980 27 6 0 1.174700 9.300937 1.960739 28 6 0 1.276530 9.742007 0.653131 29 6 0 0.310461 10.530598 0.055137 30 6 0 -0.801524 10.887476 0.807233 31 6 0 -0.900506 10.445488 2.113003 32 1 0 4.012332 11.835303 6.107989 33 1 0 0.851212 12.602851 3.514212 34 1 0 0.925573 7.985653 5.320495 35 1 0 -2.207845 8.969389 4.137412 36 1 0 -2.742827 7.006227 8.933930 37 1 0 -1.027327 6.785504 10.475286 38 1 0 0.628406 5.772792 11.981488 39 1 0 3.192713 4.971071 8.628295 40 1 0 1.513363 5.968221 7.114581 41 1 0 1.952446 8.686514 2.392893 42 1 0 0.429441 10.854604 -0.971502 43 1 0 -1.592429 11.502713 0.395394 44 1 0 -0.928570 11.082708 4.834566 45 1 0 -0.245209 10.104493 6.142786 46 1 0 -0.478084 6.499644 3.616359 47 1 0 -2.251506 6.506131 3.627336 48 1 0 -1.372638 7.422593 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910689 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476889 3.880722 5.598388 2.842935 0.000000 6 N 5.963115 5.183638 6.207682 3.087810 1.352338 7 N 7.660940 5.338456 5.655331 4.492609 2.188486 8 N 2.551573 5.245162 7.420974 2.771033 4.369520 9 N 9.342946 12.665004 13.178974 9.016406 10.136742 10 C 7.242484 5.851154 6.189456 4.063210 2.083890 11 C 6.630844 4.031993 5.247031 3.805760 1.344183 12 C 4.116093 2.997935 5.823993 2.421454 1.448272 13 C 4.044520 2.870585 4.881465 1.406266 2.498597 14 C 2.846560 2.994217 5.875204 2.438242 3.848550 15 C 3.699066 3.806312 5.596186 2.956826 5.055583 16 C 1.735330 4.215984 7.167044 2.941138 4.273318 17 C 1.718774 6.327716 9.534454 4.992159 5.946695 18 C 2.540405 6.335999 8.794917 4.090504 5.348073 19 C 8.188604 11.554297 12.281308 7.987466 9.144404 20 C 3.985330 7.619288 9.498261 4.765176 6.046820 21 C 4.700654 8.699065 10.847702 6.081529 7.032007 22 C 6.073185 9.922667 11.647346 6.966493 7.934441 23 C 6.759169 10.192565 11.235760 6.770735 7.977309 24 C 6.291674 9.293671 9.939443 5.618960 7.123259 25 C 4.977411 7.977897 8.999264 4.484632 6.108700 26 C 5.271426 2.370688 3.620220 2.358994 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672500 29 C 7.832705 3.614266 2.349193 4.946107 5.145497 30 C 6.919358 2.344028 3.605184 4.795351 4.708690 31 C 5.605977 1.357526 4.059273 3.681915 3.680169 32 H 8.027199 6.925418 6.840162 4.788863 3.125870 33 H 6.817603 3.433982 5.039777 4.293910 2.133864 34 H 4.129599 4.774443 5.744028 0.976566 3.221748 35 H 2.845340 2.276339 6.218721 3.354444 4.120133 36 H 2.454349 7.240260 10.612939 6.055108 6.874767 37 H 4.424470 8.703791 11.370049 6.580958 7.283182 38 H 6.770438 10.780647 12.692953 7.986083 8.780123 39 H 7.115400 9.737018 9.783821 5.805848 7.448830 40 H 4.918649 7.365359 7.994597 3.638751 5.615879 41 H 6.570627 4.507643 2.585363 2.258271 3.774904 42 H 8.864407 4.503506 2.589255 5.988863 6.112943 43 H 7.354130 2.554271 4.505625 5.761816 5.435903 44 H 4.186242 2.294827 6.136809 3.358537 2.074346 45 H 3.532769 3.821738 6.767376 2.726182 2.042325 46 H 4.196424 4.643691 5.470447 2.617547 5.175025 47 H 3.436265 4.390953 6.571119 3.936941 5.960281 48 H 4.593234 3.475724 4.882343 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433576 6.421720 0.000000 9 N 9.140573 11.220775 7.629017 0.000000 10 C 1.317434 1.358423 5.724901 9.903819 0.000000 11 C 2.200994 1.318668 5.660009 11.303692 2.087024 12 C 2.437581 3.602458 3.365356 10.022232 3.475126 13 C 3.303476 4.415658 2.969723 10.005799 4.296301 14 C 4.612444 5.899014 2.477097 10.046991 5.730594 15 C 5.741401 6.934312 3.180418 10.373492 6.784852 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051450 8.058596 2.302734 7.749850 7.363956 18 C 5.247958 7.370257 1.381593 6.857718 6.549606 19 C 8.214392 10.353500 6.488913 1.157220 9.063331 20 C 5.621266 7.855859 2.467293 5.384142 6.838755 21 C 6.523841 8.771615 3.729672 4.825820 7.696249 22 C 7.239449 9.484565 4.874556 3.504900 8.302546 23 C 7.161435 9.367085 5.086922 2.591465 8.131512 24 C 6.346348 8.512029 4.253891 3.506461 7.319912 25 C 5.523852 7.717503 2.875532 4.827909 6.632552 26 C 4.034167 4.378971 4.429818 11.345658 4.667255 27 C 4.409640 4.486984 5.192896 11.526335 4.793366 28 C 5.493261 5.065066 6.538876 12.842708 5.642455 29 C 6.183151 5.524648 7.208201 13.923980 6.315783 30 C 5.922263 5.433297 6.683943 13.784523 6.220316 31 C 4.914839 4.879244 5.358009 12.559796 5.444251 32 H 2.098004 2.150684 6.344562 9.601228 1.080948 33 H 3.229866 2.145189 6.157205 12.251891 3.146155 34 H 3.230476 5.010936 1.933014 8.156676 4.366465 35 H 5.091319 6.136741 3.316961 10.938494 6.148907 36 H 6.924936 8.953023 3.344976 7.700964 8.222026 37 H 6.892906 9.094235 4.065643 5.629524 8.089912 38 H 8.066779 10.291211 5.831111 3.485881 9.097252 39 H 6.604271 8.657436 4.894090 3.488858 7.457362 40 H 5.119205 7.208148 2.530723 5.641237 6.206055 41 H 4.201991 4.550505 4.944998 10.729442 4.595764 42 H 7.129329 6.249629 8.280944 14.926807 7.140272 43 H 6.715135 6.103012 7.438730 14.689740 6.986874 44 H 3.263699 3.958504 4.077603 10.951262 4.120688 45 H 2.520375 4.181391 2.755498 9.195473 3.746158 46 H 5.635923 6.957636 3.005699 9.656261 6.662365 47 H 6.638056 7.923504 3.472883 10.549263 7.743680 48 H 6.092835 6.951971 4.187340 11.338524 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976450 2.526698 1.506845 2.481720 17 C 7.236337 4.808029 4.826086 3.916754 4.665902 18 C 6.680748 4.390958 4.277090 3.673235 4.351176 19 C 10.349780 8.951830 8.927779 8.921264 9.276815 20 C 7.383744 5.363041 5.287831 4.937674 5.488929 21 C 8.362297 6.396937 6.525166 6.143799 6.775059 22 C 9.233765 7.471604 7.589847 7.341021 7.892031 23 C 9.233212 7.660981 7.624633 7.539662 7.941791 24 C 8.356072 6.823534 6.599967 6.600223 6.884429 25 C 7.388661 5.631546 5.348169 5.240416 5.573896 26 C 3.311831 2.515273 1.525467 2.537207 2.998825 27 C 3.728505 3.582607 2.535950 3.621160 3.663567 28 C 4.389205 4.717836 3.805916 4.764108 4.653953 29 C 4.697243 5.075127 4.347948 5.118542 5.094462 30 C 4.367899 4.385603 3.844191 4.417131 4.637188 31 C 3.678109 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633791 7.634831 33 H 1.080397 2.862560 3.591021 4.876495 5.919301 34 H 4.378174 2.658185 1.930825 2.489937 3.085995 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159768 5.769103 5.885541 4.952577 5.662557 37 H 8.604612 6.548541 6.813255 6.306126 7.047892 38 H 10.066956 8.330092 8.549214 8.270338 8.869590 39 H 8.604230 7.280130 6.942041 7.076629 7.227342 40 H 6.845726 5.148834 4.635758 4.618393 4.802826 41 H 4.016012 3.827846 2.732284 3.865171 3.817038 42 H 5.527472 6.121990 5.430737 6.168616 6.057672 43 H 5.013231 5.061998 4.689608 5.088482 5.348191 44 H 2.725997 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735603 4.181210 46 H 6.069627 4.220290 2.781829 2.168653 1.091192 47 H 6.848159 4.712034 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295912 6.771168 27 C 4.878297 7.245450 6.566108 10.540952 7.384107 28 C 6.127902 8.532493 7.914709 11.877406 8.761555 29 C 6.575929 8.988850 8.556218 12.919441 9.553525 30 C 5.869396 8.216841 7.963502 12.729703 9.095428 31 C 4.530374 6.859196 6.612004 11.484819 7.766192 32 H 6.772561 7.962718 7.060502 8.854834 7.138094 33 H 5.741492 7.651094 7.229806 11.268250 8.081987 34 H 2.451168 4.201298 3.186769 7.100566 3.790043 35 H 2.120158 4.265888 4.331647 9.799380 5.703165 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820893 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672084 3.401621 39 H 6.183639 5.870717 4.631880 2.673226 3.401334 40 H 3.782503 4.021675 2.686132 4.591149 2.147611 41 H 4.901219 7.149264 6.296224 9.786974 6.927986 42 H 7.639254 10.054214 9.631882 13.937849 10.623509 43 H 6.509479 8.771558 8.658743 13.616889 9.865589 44 H 3.391314 5.163524 5.013868 9.865020 6.126700 45 H 2.566223 3.952358 3.545708 8.111460 4.479866 46 H 2.769555 4.794073 4.199596 8.596563 5.102663 47 H 2.685486 4.465478 4.391183 9.443532 5.585736 48 H 3.436835 5.699229 5.407529 10.257507 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075599 9.032096 7.931301 6.723583 27 C 8.708499 9.616675 9.375176 8.161170 7.077495 28 C 10.088628 10.998329 10.734668 9.499887 8.439014 29 C 10.842941 11.851617 11.714372 10.535085 9.393705 30 C 10.318473 11.425879 11.450529 10.366124 9.137307 31 C 8.964456 10.094442 10.178194 9.144789 7.885522 32 H 7.904234 8.342067 8.066709 7.310079 6.814920 33 H 9.087713 10.044245 10.101211 9.207109 8.159313 34 H 5.113541 6.002989 5.845745 4.732430 3.546461 35 H 6.797442 8.066003 8.394747 7.543187 6.170654 36 H 2.929043 4.246080 5.260282 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271298 9.065228 8.692095 7.425257 6.442474 42 H 11.919788 12.917797 12.752304 11.552664 10.432637 43 H 11.041167 12.200673 12.309057 11.271466 10.010182 44 H 7.081480 8.234131 8.545232 7.775790 6.546571 45 H 5.411424 6.506046 6.802112 6.089294 4.906401 46 H 6.455902 7.444822 7.324643 6.170900 4.939768 47 H 6.780474 7.938241 8.093215 7.130908 5.817617 48 H 7.837396 8.942066 8.944583 7.837199 6.554270 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628041 6.451510 7.214092 7.222853 33 H 3.154588 3.663408 4.068305 4.068395 3.605798 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036019 4.987788 5.044225 4.092296 36 H 7.308897 8.320944 9.602675 10.028795 9.212815 37 H 8.334122 9.147340 10.513011 11.153246 10.504685 38 H 10.051031 10.637746 12.021082 12.844284 12.372092 39 H 8.156051 8.202220 9.488774 10.616720 10.588993 40 H 5.909374 6.146851 7.486514 8.491054 8.327089 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913690 4.968195 4.034063 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319655 3.649660 4.729938 5.436239 5.220045 47 H 4.008904 4.725186 5.635942 5.959918 5.408476 48 H 2.672602 3.194834 3.928992 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482860 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996803 4.958499 0.000000 35 H 2.825993 7.126517 4.790434 3.490807 0.000000 36 H 7.857971 8.771437 8.579783 5.241502 5.210259 37 H 9.129038 8.364922 9.264286 5.641458 6.806734 38 H 11.025364 9.094118 10.880906 7.025232 8.932641 39 H 9.443130 7.358085 9.480535 5.016888 8.082117 40 H 7.133615 6.456061 7.577561 2.763019 5.631868 41 H 3.363282 5.287716 4.219926 3.180649 4.520110 42 H 3.383830 7.994878 4.832792 6.932983 6.050646 43 H 2.132291 8.009851 4.112020 6.554897 4.560610 44 H 2.795307 5.157570 2.687340 3.642214 2.566843 45 H 4.096930 4.596039 3.788580 2.556634 3.026867 46 H 4.243607 7.405492 6.247127 2.661307 3.059937 47 H 4.431359 8.590075 6.841759 3.892250 2.515895 48 H 3.072645 7.889573 5.747169 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821449 10.108610 7.363628 5.465917 42 H 11.090125 12.235551 13.915615 11.593435 9.509804 43 H 9.718457 11.143412 13.114941 11.547320 9.242512 44 H 6.059209 7.091787 9.038687 8.290323 6.108967 45 H 4.860847 5.513434 7.322382 6.659511 4.598446 46 H 5.801918 6.886818 8.469239 6.397717 4.060274 47 H 5.352703 6.962117 8.866991 7.550200 5.159890 48 H 6.692480 8.111260 9.929691 8.104823 5.718816 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967130 4.508144 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490952 6.390442 6.053683 4.763553 4.408174 47 H 4.893990 6.873573 5.987125 4.914532 4.827103 48 H 3.557203 5.135110 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776789288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000013 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1637 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000154 -0.000000109 2 9 0.000000267 0.000000734 0.000000394 3 9 0.000000058 0.000000623 0.000000125 4 8 -0.000000021 0.000000072 -0.000000029 5 7 0.000000326 0.000000017 0.000000260 6 7 0.000000290 -0.000000230 0.000000643 7 7 0.000000400 -0.000000259 0.000000549 8 7 -0.000000111 0.000000034 -0.000000192 9 7 -0.000000459 -0.000001382 -0.000000696 10 6 0.000000445 -0.000000404 0.000000429 11 6 0.000000491 0.000000198 0.000000601 12 6 0.000000155 0.000000059 0.000000300 13 6 0.000000042 0.000000233 0.000000091 14 6 -0.000000032 0.000000450 -0.000000005 15 6 -0.000000173 0.000000504 -0.000000206 16 6 -0.000000080 0.000000144 -0.000000124 17 6 -0.000000149 -0.000000183 -0.000000243 18 6 -0.000000185 -0.000000237 -0.000000158 19 6 -0.000000399 -0.000001344 -0.000000591 20 6 -0.000000236 -0.000000521 -0.000000342 21 6 -0.000000236 -0.000000741 -0.000000347 22 6 -0.000000344 -0.000000912 -0.000000417 23 6 -0.000000373 -0.000000952 -0.000000552 24 6 -0.000000332 -0.000000792 -0.000000545 25 6 -0.000000331 -0.000000535 -0.000000414 26 6 0.000000130 0.000000448 0.000000212 27 6 0.000000048 0.000000431 0.000000127 28 6 0.000000122 0.000000668 0.000000168 29 6 0.000000231 0.000000871 0.000000342 30 6 0.000000271 0.000000917 0.000000392 31 6 0.000000215 0.000000701 0.000000307 32 1 0.000000407 -0.000000569 0.000000512 33 1 0.000000507 0.000000216 0.000000689 34 1 -0.000000034 -0.000000059 -0.000000100 35 1 0.000000045 0.000000511 0.000000100 36 1 -0.000000165 -0.000000188 -0.000000240 37 1 -0.000000182 -0.000000660 -0.000000274 38 1 -0.000000284 -0.000001084 -0.000000447 39 1 -0.000000392 -0.000000826 -0.000000574 40 1 -0.000000293 -0.000000403 -0.000000416 41 1 -0.000000004 0.000000261 0.000000009 42 1 0.000000250 0.000001030 0.000000379 43 1 0.000000350 0.000001069 0.000000497 44 1 0.000000325 0.000000268 0.000000427 45 1 0.000000206 -0.000000049 0.000000265 46 1 -0.000000266 0.000000396 -0.000000325 47 1 -0.000000259 0.000000608 -0.000000311 48 1 -0.000000155 0.000000712 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000078 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 DE= 3.09D-11 DEPred=-1.73D-12 R=-1.78D+01 Trust test=-1.78D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00275 0.00301 0.00369 0.00795 Eigenvalues --- 0.00935 0.01058 0.01153 0.01482 0.01665 Eigenvalues --- 0.01823 0.01918 0.02030 0.02121 0.02127 Eigenvalues --- 0.02176 0.02189 0.02217 0.02219 0.02232 Eigenvalues --- 0.02235 0.02237 0.02254 0.02263 0.02272 Eigenvalues --- 0.02280 0.02294 0.02299 0.02332 0.02344 Eigenvalues --- 0.02458 0.02527 0.02651 0.03268 0.04337 Eigenvalues --- 0.04709 0.04989 0.05073 0.05319 0.05514 Eigenvalues --- 0.05607 0.05996 0.06615 0.06694 0.07197 Eigenvalues --- 0.07597 0.08454 0.08585 0.09489 0.12692 Eigenvalues --- 0.14594 0.15425 0.15821 0.15937 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16023 0.16074 0.16179 0.17316 0.17486 Eigenvalues --- 0.18923 0.19422 0.20942 0.21764 0.22023 Eigenvalues --- 0.22429 0.23010 0.23329 0.23413 0.23713 Eigenvalues --- 0.24113 0.24559 0.24884 0.24979 0.25054 Eigenvalues --- 0.25075 0.25541 0.25736 0.25873 0.26526 Eigenvalues --- 0.28262 0.29177 0.29474 0.30197 0.30312 Eigenvalues --- 0.32973 0.33441 0.33711 0.34467 0.34674 Eigenvalues --- 0.34731 0.34928 0.35041 0.35362 0.35472 Eigenvalues --- 0.35532 0.35556 0.35573 0.35602 0.35651 Eigenvalues --- 0.35878 0.35936 0.36077 0.36254 0.36470 Eigenvalues --- 0.38450 0.40140 0.40331 0.42498 0.42750 Eigenvalues --- 0.43138 0.43600 0.45955 0.46093 0.46175 Eigenvalues --- 0.46863 0.47270 0.47335 0.47744 0.47980 Eigenvalues --- 0.48482 0.48871 0.49552 0.50981 0.52343 Eigenvalues --- 0.52814 0.53471 0.53962 0.55654 0.59879 Eigenvalues --- 0.64554 0.66677 1.29553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.53057117D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11667 0.88333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 0.00000 -0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 0.00000 -0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 0.00000 -0.00000 0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 0.00000 -0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 -0.00000 1.98314 A40 2.14053 0.00000 -0.00000 -0.00000 -0.00000 2.14053 A41 2.15916 -0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 -0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A62 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A63 2.10719 0.00000 -0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 -0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 -0.00000 0.00000 2.07445 A74 2.13997 -0.00000 -0.00000 0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 0.00000 2.06186 A76 2.09864 -0.00000 -0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 -0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 -0.00000 0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 -0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 -0.00000 -0.00000 0.00000 -0.00000 -0.85314 D7 -2.95111 -0.00000 -0.00000 0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 D11 -3.13560 -0.00000 0.00000 -0.00000 0.00000 -3.13560 D12 -3.11436 0.00000 0.00000 -0.00000 0.00000 -3.11436 D13 0.03544 0.00000 0.00000 -0.00000 0.00000 0.03544 D14 -1.56807 -0.00000 -0.00000 0.00000 -0.00000 -1.56807 D15 2.57259 0.00000 -0.00000 0.00000 -0.00000 2.57259 D16 0.53219 -0.00000 -0.00000 0.00000 -0.00000 0.53219 D17 1.54113 -0.00000 -0.00000 0.00000 -0.00000 1.54113 D18 -0.60140 -0.00000 -0.00000 0.00000 -0.00000 -0.60140 D19 -2.64179 -0.00000 -0.00001 0.00000 -0.00000 -2.64180 D20 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D21 3.13438 0.00000 0.00000 -0.00000 0.00000 3.13438 D22 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D24 0.00196 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.313449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927021 6.670893 2 9 0 -1.997755 10.815093 2.821748 3 9 0 2.359741 9.388039 -0.061915 4 8 0 1.085625 8.421238 4.461234 5 7 0 1.126774 11.192985 5.092105 6 7 0 2.133677 10.914652 5.950880 7 7 0 2.715830 12.606093 4.574902 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766028 4.254071 11.994206 10 6 0 3.058706 11.785222 5.601507 11 6 0 1.495593 12.200624 4.282498 12 6 0 -0.102810 10.427997 5.112370 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349482 8.336415 4.371342 15 6 0 -1.363217 7.113829 3.443059 16 6 0 -1.475574 7.878475 5.801368 17 6 0 -2.192674 7.231315 8.033138 18 6 0 -0.873235 7.015049 7.765431 19 6 0 2.984001 4.723201 11.281810 20 6 0 0.122013 6.432874 8.683171 21 6 0 -0.114152 6.374111 10.060771 22 6 0 0.817836 5.812376 10.915237 23 6 0 2.013697 5.303864 10.399540 24 6 0 2.264840 5.364903 9.026421 25 6 0 1.323779 5.925808 8.179835 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174697 9.300936 1.960738 28 6 0 1.276528 9.742008 0.653130 29 6 0 0.310460 10.530603 0.055139 30 6 0 -0.801524 10.887482 0.807236 31 6 0 -0.900506 10.445492 2.113005 32 1 0 4.012338 11.835288 6.107993 33 1 0 0.851223 12.602844 3.514212 34 1 0 0.925571 7.985650 5.320493 35 1 0 -2.207847 8.969392 4.137414 36 1 0 -2.742831 7.006212 8.933924 37 1 0 -1.027335 6.785492 10.475283 38 1 0 0.628402 5.772789 11.981486 39 1 0 3.192723 4.971093 8.628299 40 1 0 1.513370 5.968235 7.114583 41 1 0 1.952442 8.686509 2.392890 42 1 0 0.429440 10.854610 -0.971499 43 1 0 -1.592427 11.502722 0.395398 44 1 0 -0.928566 11.082708 4.834568 45 1 0 -0.245208 10.104489 6.142786 46 1 0 -0.478092 6.499644 3.616353 47 1 0 -2.251514 6.506135 3.627333 48 1 0 -1.372645 7.422598 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476897 3.880722 5.598389 2.842934 0.000000 6 N 5.963121 5.183638 6.207685 3.087811 1.352338 7 N 7.660949 5.338456 5.655329 4.492606 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369515 9 N 9.342946 12.664998 13.178973 9.016402 10.136725 10 C 7.242490 5.851155 6.189457 4.063208 2.083890 11 C 6.630853 4.031993 5.247028 3.805756 1.344183 12 C 4.116100 2.997934 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699061 3.806313 5.596185 2.956827 5.055583 16 C 1.735330 4.215985 7.167044 2.941138 4.273318 17 C 1.718774 6.327719 9.534454 4.992160 5.946700 18 C 2.540405 6.335999 8.794917 4.090504 5.348071 19 C 8.188604 11.554293 12.281307 7.987463 9.144389 20 C 3.985330 7.619287 9.498260 4.765175 6.046814 21 C 4.700654 8.699064 10.847703 6.081530 7.032004 22 C 6.073185 9.922665 11.647346 6.966493 7.934435 23 C 6.759169 10.192562 11.235758 6.770733 7.977296 24 C 6.291674 9.293666 9.939440 5.618955 7.123242 25 C 4.977412 7.977894 8.999261 4.484628 6.108686 26 C 5.271428 2.370688 3.620220 2.358994 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035162 4.672500 29 C 7.832707 3.614266 2.349193 4.946107 5.145497 30 C 6.919361 2.344028 3.605184 4.795351 4.708690 31 C 5.605980 1.357526 4.059273 3.681915 3.680169 32 H 8.027205 6.925418 6.840166 4.788862 3.125870 33 H 6.817612 3.433983 5.039770 4.293906 2.133864 34 H 4.129600 4.774444 5.744028 0.976566 3.221745 35 H 2.845341 2.276340 6.218721 3.354444 4.120133 36 H 2.454349 7.240263 10.612939 6.055109 6.874772 37 H 4.424469 8.703791 11.370051 6.580961 7.283185 38 H 6.770437 10.780646 12.692954 7.986084 8.780118 39 H 7.115400 9.737013 9.783817 5.805841 7.448809 40 H 4.918650 7.365355 7.994593 3.638743 5.615861 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112943 43 H 7.354133 2.554271 4.505625 5.761816 5.435903 44 H 4.186252 2.294826 6.136808 3.358537 2.074346 45 H 3.532777 3.821737 6.767376 2.726183 2.042325 46 H 4.196419 4.643691 5.470445 2.617547 5.175025 47 H 3.436257 4.390954 6.571118 3.936942 5.960281 48 H 4.593230 3.475723 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421714 0.000000 9 N 9.140553 11.220751 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903794 0.000000 11 C 2.200994 1.318668 5.660004 11.303673 2.087024 12 C 2.437581 3.602458 3.365352 10.022222 3.475125 13 C 3.303476 4.415657 2.969722 10.005794 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934310 3.180422 10.373500 6.784852 16 C 4.718836 6.436029 1.300248 8.886053 5.988515 17 C 6.051452 8.058601 2.302734 7.749850 7.363959 18 C 5.247954 7.370254 1.381593 6.857718 6.549602 19 C 8.214373 10.353478 6.488913 1.157220 9.063308 20 C 5.621258 7.855851 2.467293 5.384142 6.838746 21 C 6.523837 8.771611 3.729672 4.825820 7.696244 22 C 7.239440 9.484556 4.874556 3.504900 8.302536 23 C 7.161419 9.367068 5.086922 2.591465 8.131492 24 C 6.346327 8.512006 4.253890 3.506461 7.319887 25 C 5.523834 7.717484 2.875532 4.827909 6.632532 26 C 4.034169 4.378970 4.429817 11.345655 4.667255 27 C 4.409643 4.486982 5.192895 11.526332 4.793367 28 C 5.493264 5.065064 6.538875 12.842705 5.642457 29 C 6.183153 5.524647 7.208201 13.923977 6.315784 30 C 5.922264 5.433296 6.683942 13.784519 6.220317 31 C 4.914840 4.879244 5.358008 12.559791 5.444252 32 H 2.098004 2.150684 6.344555 9.601199 1.080948 33 H 3.229866 2.145189 6.157200 12.251874 3.146155 34 H 3.230474 5.010931 1.933013 8.156673 4.366461 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924940 8.953029 3.344976 7.700965 8.222030 37 H 6.892908 9.094239 4.065644 5.629524 8.089915 38 H 8.066773 10.291205 5.831111 3.485881 9.097245 39 H 6.604244 8.657406 4.894090 3.488859 7.457330 40 H 5.119183 7.208124 2.530723 5.641237 6.206029 41 H 4.201995 4.550503 4.944997 10.729440 4.595766 42 H 7.129331 6.249627 8.280944 14.926804 7.140273 43 H 6.715136 6.103012 7.438729 14.689735 6.986874 44 H 3.263699 3.958504 4.077600 10.951252 4.120688 45 H 2.520374 4.181391 2.755494 9.195462 3.746158 46 H 5.635924 6.957634 3.005704 9.656271 6.662365 47 H 6.638057 7.923502 3.472888 10.549274 7.743679 48 H 6.092836 6.951969 4.187343 11.338532 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236342 4.808034 4.826087 3.916754 4.665900 18 C 6.680746 4.390957 4.277089 3.673236 4.351177 19 C 10.349762 8.951820 8.927775 8.921264 9.276822 20 C 7.383738 5.363037 5.287829 4.937675 5.488933 21 C 8.362294 6.396936 6.525166 6.143799 6.775062 22 C 9.233758 7.471600 7.589846 7.341021 7.892035 23 C 9.233198 7.660973 7.624630 7.539662 7.941798 24 C 8.356053 6.823523 6.599963 6.600224 6.884437 25 C 7.388645 5.631536 5.348164 5.240417 5.573903 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582607 2.535950 3.621159 3.663566 28 C 4.389202 4.717836 3.805916 4.764108 4.653953 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367897 4.385602 3.844191 4.417132 4.637188 31 C 3.678108 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633791 7.634830 33 H 1.080397 2.862560 3.591018 4.876494 5.919298 34 H 4.378169 2.658184 1.930825 2.489938 3.085998 35 H 4.917050 2.740301 2.164064 1.091867 2.153751 36 H 8.159775 5.769108 5.885543 4.952577 5.662554 37 H 8.604615 6.548543 6.813257 6.306126 7.047893 38 H 10.066951 8.330089 8.549213 8.270338 8.869593 39 H 8.604205 7.280116 6.942034 7.076630 7.227352 40 H 6.845706 5.148822 4.635752 4.618394 4.802835 41 H 4.016010 3.827847 2.732284 3.865170 3.817037 42 H 5.527470 6.121990 5.430737 6.168617 6.057672 43 H 5.013230 5.061997 4.689608 5.088482 5.348191 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069625 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575930 8.988851 8.556218 12.919438 9.553524 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530375 6.859198 6.612004 11.484815 7.766191 32 H 6.772559 7.962720 7.060498 8.854808 7.138084 33 H 5.741492 7.651099 7.229805 11.268234 8.081981 34 H 2.451168 4.201299 3.186769 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672084 3.401621 39 H 6.183639 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937846 10.623508 43 H 6.509480 8.771560 8.658743 13.616885 9.865588 44 H 3.391317 5.163530 5.013868 9.865011 6.126697 45 H 2.566224 3.952364 3.545707 8.111450 4.479862 46 H 2.769555 4.794071 4.199599 8.596573 5.102669 47 H 2.685485 4.465475 4.391185 9.443542 5.585741 48 H 3.436835 5.699227 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075598 9.032093 7.931297 6.723580 27 C 8.708499 9.616675 9.375174 8.161166 7.077491 28 C 10.088628 10.998328 10.734666 9.499884 8.439011 29 C 10.842942 11.851616 11.714369 10.535082 9.393702 30 C 10.318473 11.425878 11.450526 10.366120 9.137305 31 C 8.964456 10.094441 10.178191 9.144785 7.885519 32 H 7.904227 8.342055 8.066687 7.310051 6.814897 33 H 9.087711 10.044239 10.101198 9.207092 8.159299 34 H 5.113542 6.002989 5.845743 4.732425 3.546456 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929043 4.246080 5.260283 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271299 9.065228 8.692093 7.425253 6.442470 42 H 11.919788 12.917797 12.752302 11.552661 10.432635 43 H 11.041167 12.200672 12.309054 11.271463 10.010179 44 H 7.081479 8.234127 8.545225 7.775780 6.546563 45 H 5.411423 6.506042 6.802103 6.089283 4.906390 46 H 6.455906 7.444828 7.324652 6.170911 4.939777 47 H 6.780477 7.938246 8.093224 7.130919 5.817627 48 H 7.837399 8.942070 8.944589 7.837207 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628043 6.451512 7.214094 7.222854 33 H 3.154584 3.663402 4.068299 4.068390 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308899 8.320944 9.602676 10.028796 9.212817 37 H 8.334124 9.147342 10.513013 11.153248 10.504686 38 H 10.051031 10.637747 12.021082 12.844284 12.372091 39 H 8.156046 8.202215 9.488769 10.616716 10.588988 40 H 5.909369 6.146846 7.486510 8.491051 8.327085 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319654 3.649658 4.729936 5.436238 5.220045 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996798 4.958494 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857973 8.771441 8.579791 5.241504 5.210259 37 H 9.129040 8.364924 9.264290 5.641460 6.806733 38 H 11.025363 9.094110 10.880903 7.025232 8.932640 39 H 9.443125 7.358048 9.480513 5.016882 8.082116 40 H 7.133611 6.456034 7.577543 2.763011 5.631868 41 H 3.363282 5.287719 4.219920 3.180649 4.520110 42 H 3.383830 7.994880 4.832787 6.932983 6.050647 43 H 2.132291 8.009852 4.112018 6.554897 4.560612 44 H 2.795306 5.157569 2.687342 3.642213 2.566844 45 H 4.096930 4.596039 3.788581 2.556633 3.026866 46 H 4.243607 7.405492 6.247124 2.661311 3.059937 47 H 4.431359 8.590075 6.841757 3.892253 2.515895 48 H 3.072645 7.889573 5.747166 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821451 10.108612 7.363622 5.465911 42 H 11.090126 12.235552 13.915615 11.593431 9.509800 43 H 9.718460 11.143413 13.114940 11.547315 9.242508 44 H 6.059216 7.091790 9.038685 8.290311 6.108957 45 H 4.860853 5.513437 7.322379 6.659497 4.598433 46 H 5.801915 6.886820 8.469244 6.397730 4.060286 47 H 5.352699 6.962117 8.866995 7.550214 5.159903 48 H 6.692477 8.111261 9.929694 8.104832 5.718825 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390441 6.053683 4.763554 4.408175 47 H 4.893989 6.873573 5.987126 4.914532 4.827103 48 H 3.557202 5.135110 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779312123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3333. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3333. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000233 -0.000000060 2 9 0.000000245 0.000000701 0.000000384 3 9 0.000000073 0.000000655 0.000000143 4 8 0.000000001 0.000000086 -0.000000010 5 7 0.000000208 -0.000000003 0.000000260 6 7 0.000000467 -0.000000413 0.000000580 7 7 0.000000306 -0.000000279 0.000000677 8 7 -0.000000107 -0.000000118 -0.000000290 9 7 -0.000000548 -0.000001469 -0.000000760 10 6 0.000000417 -0.000000205 0.000000406 11 6 0.000000625 0.000000262 0.000000549 12 6 0.000000145 0.000000031 0.000000279 13 6 0.000000069 0.000000190 0.000000133 14 6 -0.000000042 0.000000395 0.000000007 15 6 -0.000000202 0.000000528 -0.000000212 16 6 -0.000000186 0.000000185 -0.000000170 17 6 -0.000000170 -0.000000063 -0.000000196 18 6 -0.000000225 -0.000000252 -0.000000099 19 6 -0.000000222 -0.000001349 -0.000000449 20 6 -0.000000215 -0.000000487 -0.000000298 21 6 -0.000000227 -0.000000654 -0.000000354 22 6 -0.000000422 -0.000000855 -0.000000389 23 6 -0.000000439 -0.000000968 -0.000000567 24 6 -0.000000351 -0.000000845 -0.000000668 25 6 -0.000000309 -0.000000561 -0.000000440 26 6 0.000000124 0.000000478 0.000000185 27 6 0.000000100 0.000000474 0.000000106 28 6 0.000000121 0.000000674 0.000000166 29 6 0.000000207 0.000000854 0.000000336 30 6 0.000000264 0.000000867 0.000000370 31 6 0.000000205 0.000000698 0.000000288 32 1 0.000000375 -0.000000568 0.000000518 33 1 0.000000494 0.000000217 0.000000702 34 1 -0.000000063 -0.000000038 -0.000000110 35 1 0.000000063 0.000000507 0.000000089 36 1 -0.000000143 -0.000000165 -0.000000227 37 1 -0.000000146 -0.000000616 -0.000000271 38 1 -0.000000269 -0.000001072 -0.000000424 39 1 -0.000000399 -0.000000898 -0.000000581 40 1 -0.000000302 -0.000000430 -0.000000417 41 1 0.000000011 0.000000306 0.000000033 42 1 0.000000245 0.000001015 0.000000378 43 1 0.000000324 0.000001033 0.000000492 44 1 0.000000304 0.000000258 0.000000429 45 1 0.000000199 -0.000000041 0.000000286 46 1 -0.000000242 0.000000392 -0.000000319 47 1 -0.000000235 0.000000616 -0.000000313 48 1 -0.000000149 0.000000693 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000070 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 33 DE= -5.00D-12 DEPred=-1.31D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00281 0.00336 0.00431 0.00772 Eigenvalues --- 0.00952 0.01092 0.01179 0.01453 0.01624 Eigenvalues --- 0.01818 0.01909 0.02007 0.02105 0.02124 Eigenvalues --- 0.02175 0.02189 0.02217 0.02219 0.02227 Eigenvalues --- 0.02235 0.02239 0.02257 0.02262 0.02273 Eigenvalues --- 0.02275 0.02289 0.02299 0.02305 0.02352 Eigenvalues --- 0.02458 0.02506 0.02562 0.03263 0.04386 Eigenvalues --- 0.04585 0.04940 0.05066 0.05264 0.05515 Eigenvalues --- 0.05605 0.05972 0.06644 0.06798 0.06943 Eigenvalues --- 0.07464 0.08455 0.08583 0.09482 0.12538 Eigenvalues --- 0.14660 0.15652 0.15771 0.15926 0.15981 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16014 Eigenvalues --- 0.16020 0.16100 0.16163 0.17221 0.17392 Eigenvalues --- 0.18801 0.19296 0.21218 0.21989 0.22162 Eigenvalues --- 0.22936 0.23089 0.23149 0.23481 0.23694 Eigenvalues --- 0.24156 0.24573 0.24863 0.24976 0.25025 Eigenvalues --- 0.25054 0.25449 0.25831 0.25920 0.26853 Eigenvalues --- 0.28310 0.29298 0.29496 0.30104 0.30317 Eigenvalues --- 0.33019 0.33510 0.33634 0.34442 0.34676 Eigenvalues --- 0.34733 0.34964 0.35037 0.35347 0.35466 Eigenvalues --- 0.35531 0.35554 0.35572 0.35603 0.35641 Eigenvalues --- 0.35878 0.35962 0.36103 0.36239 0.36478 Eigenvalues --- 0.38379 0.40111 0.40540 0.42488 0.42720 Eigenvalues --- 0.43119 0.43558 0.45867 0.46124 0.46456 Eigenvalues --- 0.46825 0.47275 0.47346 0.47706 0.47988 Eigenvalues --- 0.48525 0.49083 0.49521 0.50809 0.52626 Eigenvalues --- 0.52864 0.53493 0.53971 0.55680 0.59808 Eigenvalues --- 0.64537 0.66562 1.29662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.07050746D-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= 2.31370156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64039 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 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0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.968566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976535 7.927063 6.670909 2 9 0 -1.997770 10.815066 2.821727 3 9 0 2.359766 9.388057 -0.061900 4 8 0 1.085635 8.421262 4.461243 5 7 0 1.126753 11.193008 5.092102 6 7 0 2.133647 10.914699 5.950892 7 7 0 2.715791 12.606141 4.574912 8 7 0 -0.490476 7.381928 6.489618 9 7 0 3.766003 4.253990 11.994188 10 6 0 3.058667 11.785282 5.601526 11 6 0 1.495565 12.200650 4.282493 12 6 0 -0.102824 10.428008 5.112366 13 6 0 -0.055572 9.191735 4.175586 14 6 0 -1.349472 8.336407 4.371341 15 6 0 -1.363185 7.113814 3.443066 16 6 0 -1.475565 7.878479 5.801370 17 6 0 -2.192655 7.231358 8.033154 18 6 0 -0.873224 7.015061 7.765436 19 6 0 2.983984 4.723139 11.281794 20 6 0 0.122020 6.432872 8.683171 21 6 0 -0.114111 6.374174 10.060780 22 6 0 0.817870 5.812419 10.915241 23 6 0 2.013688 5.303823 10.399530 24 6 0 2.264798 5.364799 9.026401 25 6 0 1.323746 5.925724 8.179821 26 6 0 0.065316 9.651162 2.725978 27 6 0 1.174710 9.300949 1.960746 28 6 0 1.276543 9.742014 0.653135 29 6 0 0.310466 10.530590 0.055134 30 6 0 -0.801527 10.887458 0.807221 31 6 0 -0.900511 10.445475 2.112993 32 1 0 4.012291 11.835366 6.108026 33 1 0 0.851198 12.602853 3.514196 34 1 0 0.925577 7.985665 5.320498 35 1 0 -2.207843 8.969372 4.137402 36 1 0 -2.742808 7.006270 8.933947 37 1 0 -1.027260 6.785620 10.475299 38 1 0 0.628462 5.772881 11.981497 39 1 0 3.192650 4.970923 8.628269 40 1 0 1.513308 5.968102 7.114562 41 1 0 1.952460 8.686536 2.392907 42 1 0 0.429448 10.854593 -0.971506 43 1 0 -1.592436 11.502684 0.395374 44 1 0 -0.928589 11.082709 4.834564 45 1 0 -0.245219 10.104500 6.142783 46 1 0 -0.478054 6.499641 3.616371 47 1 0 -2.251477 6.506112 3.627337 48 1 0 -1.372610 7.422577 2.396463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910676 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650599 4.233875 4.797596 0.000000 5 N 5.476860 3.880732 5.598384 2.842930 0.000000 6 N 5.963082 5.183649 6.207692 3.087817 1.352337 7 N 7.660910 5.338470 5.655338 4.492610 2.188486 8 N 2.551573 5.245168 7.420971 2.771037 4.369532 9 N 9.342943 12.665024 13.178976 9.016418 10.136785 10 C 7.242451 5.851168 6.189471 4.063218 2.083890 11 C 6.630818 4.032006 5.247025 3.805755 1.344184 12 C 4.116065 2.997943 5.823991 2.421451 1.448273 13 C 4.044509 2.870587 4.881464 1.406265 2.498597 14 C 2.846561 2.994218 5.875205 2.438243 3.848552 15 C 3.699087 3.806313 5.596188 2.956826 5.055584 16 C 1.735329 4.215983 7.167044 2.941139 4.273315 17 C 1.718775 6.327710 9.534452 4.992154 5.946674 18 C 2.540404 6.336000 8.794914 4.090503 5.348071 19 C 8.188601 11.554315 12.281307 7.987476 9.144442 20 C 3.985329 7.619295 9.498257 4.765178 6.046831 21 C 4.700655 8.699056 10.847682 6.081510 7.031975 22 C 6.073185 9.922664 11.647328 6.966480 7.934425 23 C 6.759167 10.192581 11.235757 6.770743 7.977340 24 C 6.291671 9.293702 9.939459 5.618991 7.123334 25 C 4.977408 7.977926 8.999280 4.484666 6.108773 26 C 5.271418 2.370689 3.620219 2.358993 3.017031 27 C 6.426977 3.619180 2.345856 2.652220 3.658904 28 C 7.589224 4.071284 1.345337 4.035160 4.672499 29 C 7.832701 3.614266 2.349193 4.946105 5.145500 30 C 6.919351 2.344028 3.605184 4.795350 4.708696 31 C 5.605967 1.357527 4.059273 3.681915 3.680176 32 H 8.027163 6.925432 6.840186 4.788874 3.125869 33 H 6.817578 3.433994 5.039757 4.293898 2.133864 34 H 4.129591 4.774445 5.744023 0.976566 3.221752 35 H 2.845338 2.276339 6.218720 3.354444 4.120138 36 H 2.454350 7.240252 10.612937 6.055102 6.874740 37 H 4.424472 8.703763 11.370013 6.580921 7.283108 38 H 6.770440 10.780636 12.692924 7.986060 8.780082 39 H 7.115396 9.737063 9.783854 5.805898 7.448943 40 H 4.918643 7.365403 7.994634 3.638818 5.615996 41 H 6.570623 4.507643 2.585364 2.258267 3.774897 42 H 8.864404 4.503506 2.589254 5.988860 6.112945 43 H 7.354123 2.554271 4.505624 5.761816 5.435912 44 H 4.186208 2.294841 6.136814 3.358536 2.074348 45 H 3.532737 3.821747 6.767372 2.726176 2.042324 46 H 4.196444 4.643693 5.470451 2.617548 5.175024 47 H 3.436297 4.390952 6.571121 3.936942 5.960282 48 H 4.593252 3.475723 4.882344 3.362091 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433590 6.421733 0.000000 9 N 9.140627 11.220831 7.629018 0.000000 10 C 1.317435 1.358422 5.724915 9.903879 0.000000 11 C 2.200994 1.318667 5.660021 11.303740 2.087024 12 C 2.437580 3.602459 3.365368 10.022265 3.475125 13 C 3.303483 4.415664 2.969728 10.005813 4.296310 14 C 4.612450 5.899020 2.477095 10.046991 5.730601 15 C 5.741407 6.934319 3.180406 10.373469 6.784861 16 C 4.718835 6.436028 1.300249 8.886054 5.988515 17 C 6.051422 8.058572 2.302735 7.749846 7.363927 18 C 5.247953 7.370254 1.381593 6.857717 6.549601 19 C 8.214439 10.353547 6.488914 1.157220 9.063382 20 C 5.621278 7.855870 2.467294 5.384141 6.838766 21 C 6.523800 8.771574 3.729667 4.825819 7.696204 22 C 7.239426 9.484542 4.874553 3.504899 8.302519 23 C 7.161473 9.367122 5.086922 2.591465 8.131552 24 C 6.346444 8.512120 4.253895 3.506461 7.320014 25 C 5.523942 7.717586 2.875538 4.827910 6.632645 26 C 4.034178 4.378981 4.429820 11.345671 4.667269 27 C 4.409651 4.486992 5.192896 11.526342 4.793380 28 C 5.493273 5.065076 6.538875 12.842714 5.642472 29 C 6.183163 5.524663 7.208201 13.923989 6.315800 30 C 5.922275 5.433313 6.683945 13.784537 6.220334 31 C 4.914851 4.879259 5.358012 12.559812 5.444267 32 H 2.098004 2.150685 6.344575 9.601293 1.080947 33 H 3.229865 2.145189 6.157213 12.251933 3.146155 34 H 3.230491 5.010944 1.933015 8.156688 4.366479 35 H 5.091324 6.136748 3.316963 10.938499 6.148914 36 H 6.924900 8.952991 3.344976 7.700957 8.221989 37 H 6.892814 9.094145 4.065634 5.629525 8.089814 38 H 8.066726 10.291156 5.831106 3.485879 9.097191 39 H 6.604415 8.657577 4.894098 3.488859 7.457520 40 H 5.119352 7.208283 2.530734 5.641238 6.206206 41 H 4.201999 4.550508 4.944995 10.729445 4.595776 42 H 7.129341 6.249643 8.280944 14.926815 7.140290 43 H 6.715148 6.103030 7.438733 14.689756 6.986892 44 H 3.263695 3.958506 4.077612 10.951293 4.120686 45 H 2.520367 4.181388 2.755511 9.195505 3.746152 46 H 5.635930 6.957642 3.005683 9.656231 6.662375 47 H 6.638062 7.923510 3.472870 10.549232 7.743687 48 H 6.092842 6.951978 4.187329 11.338501 6.995845 11 12 13 14 15 11 C 0.000000 12 C 2.527013 0.000000 13 C 3.386890 1.551825 0.000000 14 C 4.799427 2.545200 1.563356 0.000000 15 C 5.895166 3.919050 2.562068 1.535127 0.000000 16 C 5.460381 2.976448 2.526696 1.506845 2.481722 17 C 7.236317 4.808011 4.826078 3.916755 4.665913 18 C 6.680746 4.390957 4.277088 3.673234 4.351172 19 C 10.349820 8.951858 8.927791 8.921263 9.276793 20 C 7.383756 5.363051 5.287834 4.937673 5.488918 21 C 8.362265 6.396913 6.525150 6.143793 6.775057 22 C 9.233748 7.471592 7.589837 7.341016 7.892023 23 C 9.233245 7.661005 7.624642 7.539661 7.941772 24 C 8.356150 6.823591 6.599998 6.600227 6.884400 25 C 7.388733 5.631602 5.348200 5.240421 5.573868 26 C 3.311833 2.515275 1.525467 2.537207 2.998827 27 C 3.728502 3.582606 2.535950 3.621160 3.663569 28 C 4.389203 4.717837 3.805916 4.764109 4.653956 29 C 4.697247 5.075129 4.347947 5.118542 5.094462 30 C 4.367908 4.385607 3.844192 4.417131 4.637189 31 C 3.678118 3.103684 2.557358 3.122478 3.617060 32 H 3.130481 4.461632 5.222128 6.633799 7.634841 33 H 1.080397 2.862560 3.591016 4.876494 5.919298 34 H 4.378177 2.658189 1.930824 2.489934 3.085986 35 H 4.917056 2.740307 2.164064 1.091867 2.153751 36 H 8.159743 5.769080 5.885532 4.952578 5.662571 37 H 8.604536 6.548483 6.813219 6.306114 7.047898 38 H 10.066913 8.330063 8.549193 8.270331 8.869587 39 H 8.604348 7.280212 6.942087 7.076637 7.227305 40 H 6.845844 5.148926 4.635814 4.618403 4.802786 41 H 4.016003 3.827842 2.732282 3.865171 3.817039 42 H 5.527476 6.121993 5.430737 6.168616 6.057673 43 H 5.013243 5.062005 4.689610 5.088482 5.348192 44 H 2.726004 1.089814 2.184535 2.816716 4.228152 45 H 3.299220 1.089354 2.176917 2.735605 4.181210 46 H 6.069628 4.220292 2.781830 2.168654 1.091192 47 H 6.848161 4.712037 3.512143 2.171897 1.091934 48 H 5.883325 4.245127 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606241 5.700504 0.000000 20 C 3.598171 2.533342 1.473666 4.226922 0.000000 21 C 4.717951 3.027602 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320350 5.196966 4.266269 1.434245 2.792678 24 C 5.541637 4.933505 3.763055 2.452703 2.418696 25 C 4.160099 3.753833 2.486975 3.718177 1.398108 26 C 3.869723 6.254598 5.764201 10.295923 6.771171 27 C 4.878296 7.245446 6.566105 10.540957 7.384106 28 C 6.127902 8.532491 7.914707 11.877410 8.761554 29 C 6.575928 8.988846 8.556215 12.919447 9.553525 30 C 5.869396 8.216837 7.963501 12.729714 9.095431 31 C 4.530374 6.859191 6.612004 11.484832 7.766196 32 H 6.772559 7.962686 7.060495 8.854890 7.138103 33 H 5.741489 7.651077 7.229805 11.268285 8.081996 34 H 2.451166 4.201292 3.186766 7.100576 3.790045 35 H 2.120158 4.265889 4.331647 9.799383 5.703167 36 H 3.489941 1.079241 2.204732 6.597062 2.932390 37 H 4.820885 2.742426 2.723918 4.581959 2.158008 38 H 6.859624 5.067077 4.644701 2.672083 3.401621 39 H 6.183645 5.870710 4.631879 2.673226 3.401334 40 H 3.782510 4.021665 2.686130 4.591149 2.147611 41 H 4.901218 7.149259 6.296219 9.786975 6.927982 42 H 7.639253 10.054211 9.631880 13.937854 10.623508 43 H 6.509479 8.771555 8.658743 13.616902 9.865594 44 H 3.391310 5.163501 5.013864 9.865046 6.126707 45 H 2.566219 3.952335 3.545705 8.111488 4.479876 46 H 2.769557 4.794084 4.199590 8.596534 5.102648 47 H 2.685489 4.465497 4.391181 9.443503 5.585723 48 H 3.436836 5.699239 5.407525 10.257485 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783521 2.421091 1.397232 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035556 9.075588 9.032104 7.931328 6.723610 27 C 8.708480 9.616661 9.375179 8.161193 7.077518 28 C 10.088610 10.998314 10.734670 9.499908 8.439034 29 C 10.842925 11.851604 11.714376 10.535106 9.393725 30 C 10.318460 11.425871 11.450537 10.366149 9.137331 31 C 8.964443 10.094435 10.178205 9.144817 7.885549 32 H 7.904181 8.342034 8.066751 7.310190 6.815019 33 H 9.087685 10.044230 10.101239 9.207176 8.159375 34 H 5.113524 6.002978 5.845753 4.732460 3.546495 35 H 6.797439 8.066002 8.394750 7.543195 6.170662 36 H 2.929052 4.246084 5.260277 5.270588 4.274710 37 H 1.083954 2.131941 3.383613 3.867259 3.396450 38 H 2.145256 1.083670 2.154411 3.402458 3.867754 39 H 3.867281 3.402637 2.153633 1.083769 2.146055 40 H 3.390220 3.866916 3.388608 2.140991 1.082824 41 H 8.271276 9.065209 8.692094 7.425277 6.442495 42 H 11.919771 12.917784 12.752307 11.552684 10.432656 43 H 11.041156 12.200668 12.309068 11.271492 10.010206 44 H 7.081455 8.234118 8.545254 7.775842 6.546621 45 H 5.411397 6.506033 6.802136 6.089352 4.906459 46 H 6.455897 7.444810 7.324617 6.170862 4.939731 47 H 6.780481 7.938239 8.093190 7.130864 5.817574 48 H 7.837392 8.942057 8.944563 7.837173 6.554245 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402500 1.383746 0.000000 29 C 2.822571 2.426992 1.383027 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713965 2.389245 1.382094 32 H 5.638049 5.628061 6.451533 7.214115 7.222873 33 H 3.154580 3.663392 4.068291 4.068388 3.605800 34 H 3.200853 3.616625 4.999221 5.880397 5.636751 35 H 2.761197 4.036018 4.987789 5.044224 4.092295 36 H 7.308891 8.320940 9.602673 10.028791 9.212810 37 H 8.334088 9.147304 10.512977 11.153213 10.504654 38 H 10.051011 10.637721 12.021057 12.844262 12.372074 39 H 8.156095 8.202260 9.488811 10.616757 10.589033 40 H 5.909422 6.146897 7.486555 8.491092 8.327129 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401077 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735564 3.982131 4.913697 4.968204 4.034075 45 H 3.460708 4.489023 5.708186 6.127790 5.421321 46 H 3.319658 3.649664 4.729942 5.436241 5.220047 47 H 4.008905 4.725188 5.635944 5.959918 5.408476 48 H 2.672602 3.194835 3.928993 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482878 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996818 4.958496 0.000000 35 H 2.825992 7.126524 4.790438 3.490805 0.000000 36 H 7.857965 8.771394 8.579762 5.241496 5.210259 37 H 9.129007 8.364812 9.264219 5.641424 6.806724 38 H 11.025347 9.094046 10.880869 7.025212 8.932638 39 H 9.443172 7.358261 9.480637 5.016935 8.082128 40 H 7.133659 6.456223 7.577660 2.763088 5.631880 41 H 3.363282 5.287734 4.219906 3.180644 4.520109 42 H 3.383829 7.994901 4.832785 6.932980 6.050645 43 H 2.132291 8.009871 4.112028 6.554896 4.560611 44 H 2.795319 5.157566 2.687350 3.642217 2.566850 45 H 4.096935 4.596030 3.788583 2.556634 3.026873 46 H 4.243609 7.405504 6.247122 2.661296 3.059937 47 H 4.431358 8.590084 6.841757 3.892241 2.515894 48 H 3.072645 7.889585 5.747165 3.761477 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708957 2.456764 0.000000 39 H 6.282176 4.950989 4.296782 0.000000 40 H 4.743678 4.291548 4.950568 2.471004 0.000000 41 H 8.225208 8.821410 10.108581 7.363666 5.465964 42 H 11.090122 12.235518 13.915592 11.593469 9.509839 43 H 9.718453 11.143384 13.114926 11.547359 9.242550 44 H 6.059182 7.091727 9.038657 8.290399 6.109047 45 H 4.860820 5.513370 7.322351 6.659594 4.598539 46 H 5.801931 6.886822 8.469233 6.397669 4.060221 47 H 5.352726 6.962141 8.866998 7.550141 5.159825 48 H 6.692492 8.111262 9.929686 8.104789 5.718783 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472558 5.967140 4.508158 0.000000 45 H 4.571868 7.185466 6.066516 1.770684 0.000000 46 H 3.490955 6.390444 6.053685 4.763558 4.408171 47 H 4.893992 6.873573 5.987125 4.914537 4.827104 48 H 3.557203 5.135111 4.549720 4.420187 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724392 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4766920048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000000 0.000021 -0.000026 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000411 0.000000256 0.000000085 2 9 0.000000694 0.000000552 0.000000334 3 9 0.000000620 0.000000476 -0.000000306 4 8 0.000000379 -0.000000543 0.000000322 5 7 -0.000000130 0.000000841 0.000000089 6 7 0.000000821 -0.000000223 0.000000506 7 7 0.000000976 0.000000013 0.000000463 8 7 -0.000000911 0.000000317 -0.000000540 9 7 -0.000000798 -0.000001155 -0.000001115 10 6 0.000000076 -0.000000783 0.000000708 11 6 -0.000000226 -0.000000889 0.000001139 12 6 0.000000461 -0.000000943 -0.000000057 13 6 -0.000000642 0.000001398 -0.000000259 14 6 0.000000324 0.000000420 0.000000191 15 6 -0.000000235 0.000000888 0.000000056 16 6 0.000001132 -0.000000469 0.000000156 17 6 -0.000000374 -0.000000078 -0.000000438 18 6 0.000000167 -0.000000282 -0.000000090 19 6 0.000000054 -0.000001718 0.000000022 20 6 -0.000000226 -0.000000495 -0.000000305 21 6 -0.000000214 -0.000000764 -0.000000732 22 6 -0.000000046 -0.000001039 -0.000000733 23 6 -0.000000593 -0.000000805 -0.000000609 24 6 -0.000000639 -0.000000626 -0.000000466 25 6 -0.000000325 -0.000000519 -0.000000325 26 6 -0.000000099 0.000000539 0.000000290 27 6 0.000000582 0.000000276 -0.000000169 28 6 -0.000000880 0.000000798 0.000001217 29 6 0.000000531 0.000000973 -0.000000206 30 6 0.000000518 0.000000779 0.000000359 31 6 -0.000000193 0.000000825 0.000000880 32 1 0.000000503 -0.000000425 0.000000444 33 1 0.000000472 0.000000486 0.000000499 34 1 0.000000117 -0.000000215 -0.000000011 35 1 -0.000000151 0.000000739 -0.000000028 36 1 -0.000000149 -0.000000174 -0.000000171 37 1 -0.000000247 -0.000000661 -0.000000162 38 1 -0.000000313 -0.000001097 -0.000000374 39 1 -0.000000364 -0.000000833 -0.000000572 40 1 -0.000000256 -0.000000350 -0.000000450 41 1 -0.000000103 0.000000405 -0.000000140 42 1 0.000000156 0.000001022 0.000000455 43 1 0.000000248 0.000001073 0.000000496 44 1 0.000000179 0.000000442 0.000000045 45 1 0.000000186 0.000000076 0.000000397 46 1 -0.000000246 0.000000391 -0.000000336 47 1 -0.000000314 0.000000489 -0.000000301 48 1 -0.000000109 0.000000612 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001718 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000982 RMS 0.000000194 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= 8.00D-11 DEPred=-3.97D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00291 0.00319 0.00360 0.00775 Eigenvalues --- 0.00942 0.01001 0.01151 0.01472 0.01651 Eigenvalues --- 0.01825 0.01893 0.01987 0.02116 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02221 0.02231 Eigenvalues --- 0.02236 0.02238 0.02254 0.02262 0.02273 Eigenvalues --- 0.02280 0.02294 0.02300 0.02310 0.02348 Eigenvalues --- 0.02445 0.02480 0.02565 0.03257 0.04335 Eigenvalues --- 0.04648 0.04971 0.05103 0.05357 0.05526 Eigenvalues --- 0.05613 0.05975 0.06657 0.06705 0.07286 Eigenvalues --- 0.07398 0.08458 0.08660 0.09500 0.12605 Eigenvalues --- 0.15079 0.15348 0.15847 0.15934 0.15980 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16014 Eigenvalues --- 0.16024 0.16066 0.16227 0.17398 0.17817 Eigenvalues --- 0.18948 0.19283 0.20978 0.21837 0.22015 Eigenvalues --- 0.22482 0.23011 0.23247 0.23432 0.23695 Eigenvalues --- 0.24127 0.24529 0.24826 0.24975 0.25017 Eigenvalues --- 0.25075 0.25566 0.25828 0.25894 0.26614 Eigenvalues --- 0.28110 0.29315 0.29599 0.30274 0.30517 Eigenvalues --- 0.32930 0.33455 0.33674 0.34470 0.34695 Eigenvalues --- 0.34745 0.34918 0.35007 0.35168 0.35466 Eigenvalues --- 0.35532 0.35561 0.35578 0.35605 0.35633 Eigenvalues --- 0.35878 0.35987 0.36053 0.36216 0.36473 Eigenvalues --- 0.38403 0.40134 0.40429 0.42483 0.42596 Eigenvalues --- 0.43175 0.43506 0.45583 0.46111 0.46557 Eigenvalues --- 0.47006 0.47221 0.47383 0.47772 0.47799 Eigenvalues --- 0.48527 0.48849 0.49705 0.50879 0.52543 Eigenvalues --- 0.52801 0.53191 0.53957 0.55749 0.59740 Eigenvalues --- 0.64830 0.66685 1.29426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.07646661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47573 0.52427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 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0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.193341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976543 7.927050 6.670903 2 9 0 -1.997759 10.815079 2.821741 3 9 0 2.359756 9.388048 -0.061906 4 8 0 1.085632 8.421247 4.461240 5 7 0 1.126760 11.193000 5.092101 6 7 0 2.133667 10.914676 5.950874 7 7 0 2.715802 12.606123 4.574896 8 7 0 -0.490481 7.381930 6.489620 9 7 0 3.766014 4.254025 11.994196 10 6 0 3.058688 11.785254 5.601500 11 6 0 1.495568 12.200643 4.282495 12 6 0 -0.102817 10.428001 5.112369 13 6 0 -0.055571 9.191730 4.175587 14 6 0 -1.349475 8.336410 4.371343 15 6 0 -1.363198 7.113820 3.443065 16 6 0 -1.475569 7.878477 5.801370 17 6 0 -2.192665 7.231343 8.033148 18 6 0 -0.873230 7.015056 7.765435 19 6 0 2.983990 4.723165 11.281802 20 6 0 0.122015 6.432873 8.683173 21 6 0 -0.114136 6.374136 10.060776 22 6 0 0.817849 5.812390 10.915239 23 6 0 2.013690 5.303840 10.399536 24 6 0 2.264819 5.364853 9.026412 25 6 0 1.323763 5.925770 8.179830 26 6 0 0.065317 9.651160 2.725981 27 6 0 1.174706 9.300941 1.960743 28 6 0 1.276537 9.742011 0.653135 29 6 0 0.310466 10.530597 0.055138 30 6 0 -0.801522 10.887471 0.807232 31 6 0 -0.900505 10.445483 2.113002 32 1 0 4.012320 11.835328 6.107984 33 1 0 0.851192 12.602859 3.514211 34 1 0 0.925576 7.985654 5.320497 35 1 0 -2.207843 8.969381 4.137407 36 1 0 -2.742819 7.006252 8.933940 37 1 0 -1.027303 6.785545 10.475292 38 1 0 0.628426 5.772823 11.981492 39 1 0 3.192687 4.971014 8.628285 40 1 0 1.513341 5.968177 7.114574 41 1 0 1.952454 8.686521 2.392899 42 1 0 0.429446 10.854603 -0.971501 43 1 0 -1.592429 11.502704 0.395390 44 1 0 -0.928579 11.082704 4.834565 45 1 0 -0.245212 10.104494 6.142786 46 1 0 -0.478070 6.499641 3.616367 47 1 0 -2.251493 6.506121 3.627337 48 1 0 -1.372623 7.422584 2.396463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910680 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476873 3.880719 5.598386 2.842937 0.000000 6 N 5.963103 5.183636 6.207676 3.087810 1.352338 7 N 7.660924 5.338450 5.655326 4.492612 2.188486 8 N 2.551573 5.245163 7.420974 2.771035 4.369529 9 N 9.342946 12.665009 13.178973 9.016408 10.136762 10 C 7.242470 5.851150 6.189448 4.063211 2.083890 11 C 6.630827 4.031987 5.247031 3.805763 1.344183 12 C 4.116076 2.997935 5.823992 2.421454 1.448273 13 C 4.044514 2.870585 4.881464 1.406267 2.498597 14 C 2.846560 2.994217 5.875205 2.438242 3.848550 15 C 3.699076 3.806315 5.596188 2.956825 5.055583 16 C 1.735330 4.215982 7.167045 2.941139 4.273317 17 C 1.718774 6.327710 9.534454 4.992156 5.946685 18 C 2.540405 6.335997 8.794917 4.090504 5.348074 19 C 8.188604 11.554302 12.281308 7.987468 9.144423 20 C 3.985330 7.619289 9.498260 4.765176 6.046827 21 C 4.700655 8.699060 10.847695 6.081521 7.031998 22 C 6.073186 9.922664 11.647340 6.966487 7.934439 23 C 6.759169 10.192569 11.235759 6.770736 7.977325 24 C 6.291673 9.293680 9.939449 5.618970 7.123291 25 C 4.977410 7.977905 8.999270 4.484643 6.108731 26 C 5.271421 2.370688 3.620220 2.358994 3.017027 27 C 6.426979 3.619180 2.345856 2.652222 3.658905 28 C 7.589223 4.071283 1.345338 4.035162 4.672497 29 C 7.832702 3.614266 2.349193 4.946107 5.145494 30 C 6.919353 2.344028 3.605184 4.795351 4.708686 31 C 5.605970 1.357526 4.059273 3.681915 3.680166 32 H 8.027186 6.925413 6.840153 4.788864 3.125870 33 H 6.817584 3.433976 5.039780 4.293914 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221755 35 H 2.845339 2.276338 6.218720 3.354444 4.120134 36 H 2.454349 7.240252 10.612938 6.055104 6.874753 37 H 4.424471 8.703779 11.370037 6.580945 7.283158 38 H 6.770439 10.780641 12.692942 7.986073 8.780111 39 H 7.115399 9.737032 9.783833 5.805864 7.448877 40 H 4.918647 7.365372 7.994611 3.638773 5.615926 41 H 6.570626 4.507643 2.585363 2.258271 3.774904 42 H 8.864404 4.503506 2.589255 5.988862 6.112939 43 H 7.354124 2.554271 4.505625 5.761816 5.435899 44 H 4.186220 2.294827 6.136810 3.358537 2.074346 45 H 3.532752 3.821740 6.767374 2.726181 2.042325 46 H 4.196434 4.643694 5.470451 2.617546 5.175026 47 H 3.436282 4.390955 6.571121 3.936941 5.960282 48 H 4.593244 3.475727 4.882343 3.362090 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433587 6.421730 0.000000 9 N 9.140599 11.220806 7.629017 0.000000 10 C 1.317434 1.358423 5.724912 9.903852 0.000000 11 C 2.200994 1.318668 5.660017 11.303716 2.087024 12 C 2.437582 3.602458 3.365360 10.022244 3.475126 13 C 3.303475 4.415658 2.969726 10.005802 4.296301 14 C 4.612446 5.899014 2.477096 10.046989 5.730595 15 C 5.741401 6.934312 3.180411 10.373480 6.784852 16 C 4.718838 6.436029 1.300248 8.886053 5.988517 17 C 6.051442 8.058586 2.302734 7.749850 7.363947 18 C 5.247961 7.370259 1.381593 6.857718 6.549610 19 C 8.214417 10.353528 6.488913 1.157220 9.063361 20 C 5.621277 7.855870 2.467293 5.384142 6.838768 21 C 6.523834 8.771607 3.729670 4.825820 7.696243 22 C 7.239448 9.484566 4.874555 3.504901 8.302547 23 C 7.161457 9.367109 5.086922 2.591465 8.131537 24 C 6.346390 8.512072 4.253891 3.506461 7.319959 25 C 5.523891 7.717541 2.875533 4.827909 6.632594 26 C 4.034164 4.378968 4.429819 11.345661 4.667251 27 C 4.409636 4.486981 5.192897 11.526335 4.793360 28 C 5.493256 5.065061 6.538876 12.842708 5.642448 29 C 6.183145 5.524641 7.208202 13.923982 6.315775 30 C 5.922258 5.433289 6.683943 13.784526 6.220309 31 C 4.914836 4.879238 5.358010 12.559799 5.444246 32 H 2.098004 2.150684 6.344574 9.601266 1.080948 33 H 3.229866 2.145189 6.157211 12.251912 3.146155 34 H 3.230484 5.010944 1.933015 8.156678 4.366473 35 H 5.091321 6.136740 3.316962 10.938495 6.148907 36 H 6.924924 8.953009 3.344975 7.700963 8.222013 37 H 6.892881 9.094209 4.065641 5.629525 8.089886 38 H 8.066768 10.291199 5.831109 3.485881 9.097241 39 H 6.604329 8.657498 4.894092 3.488858 7.457429 40 H 5.119263 7.208204 2.530725 5.641237 6.206116 41 H 4.201988 4.550505 4.944999 10.729442 4.595761 42 H 7.129323 6.249621 8.280945 14.926808 7.140263 43 H 6.715130 6.103004 7.438730 14.689743 6.986866 44 H 3.263699 3.958504 4.077605 10.951273 4.120688 45 H 2.520375 4.181391 2.755505 9.195484 3.746158 46 H 5.635923 6.957638 3.005690 9.656245 6.662366 47 H 6.638057 7.923504 3.472876 10.549249 7.743680 48 H 6.092834 6.951969 4.187334 11.338511 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895164 3.919047 2.562067 1.535127 0.000000 16 C 5.460381 2.976448 2.526697 1.506845 2.481720 17 C 7.236325 4.808018 4.826081 3.916754 4.665907 18 C 6.680748 4.390955 4.277088 3.673235 4.351174 19 C 10.349801 8.951840 8.927782 8.921262 9.276804 20 C 7.383752 5.363044 5.287831 4.937673 5.488923 21 C 8.362288 6.396927 6.525160 6.143796 6.775056 22 C 9.233763 7.471599 7.589842 7.341018 7.892026 23 C 9.233230 7.660989 7.624635 7.539660 7.941781 24 C 8.356107 6.823554 6.599977 6.600223 6.884414 25 C 7.388693 5.631565 5.348179 5.240416 5.573882 26 C 3.311830 2.515273 1.525466 2.537207 2.998827 27 C 3.728506 3.582607 2.535950 3.621160 3.663569 28 C 4.389203 4.717835 3.805916 4.764108 4.653955 29 C 4.697240 5.075126 4.347948 5.118543 5.094464 30 C 4.367894 4.385602 3.844190 4.417131 4.637191 31 C 3.678104 3.103678 2.557356 3.122478 3.617061 32 H 3.130480 4.461633 5.222117 6.633792 7.634830 33 H 1.080397 2.862560 3.591022 4.876494 5.919302 34 H 4.378181 2.658188 1.930826 2.489936 3.085990 35 H 4.917048 2.740303 2.164064 1.091867 2.153751 36 H 8.159753 5.769088 5.885536 4.952577 5.662564 37 H 8.604586 6.548519 6.813242 6.306122 7.047894 38 H 10.066944 8.330081 8.549206 8.270335 8.869587 39 H 8.604281 7.280159 6.942056 7.076630 7.227325 40 H 6.845775 5.148866 4.635777 4.618394 4.802807 41 H 4.016014 3.827846 2.732284 3.865172 3.817039 42 H 5.527468 6.121990 5.430737 6.168617 6.057674 43 H 5.013225 5.061998 4.689608 5.088482 5.348194 44 H 2.725997 1.089814 2.184531 2.816711 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181210 46 H 6.069629 4.220290 2.781830 2.168653 1.091192 47 H 6.848159 4.712034 3.512143 2.171897 1.091935 48 H 5.883323 4.245125 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452132 2.418947 23 C 6.320349 5.196968 4.266269 1.434246 2.792678 24 C 5.541633 4.933509 3.763055 2.452704 2.418695 25 C 4.160095 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254600 5.764201 10.295915 6.771168 27 C 4.878297 7.245449 6.566107 10.540953 7.384107 28 C 6.127901 8.532492 7.914708 11.877407 8.761554 29 C 6.575929 8.988847 8.556217 12.919442 9.553525 30 C 5.869395 8.216837 7.963500 12.729706 9.095428 31 C 4.530373 6.859191 6.612003 11.484822 7.766192 32 H 6.772563 7.962711 7.060508 8.854870 7.138109 33 H 5.741489 7.651081 7.229805 11.268269 8.081992 34 H 2.451168 4.201296 3.186768 7.100568 3.790043 35 H 2.120158 4.265888 4.331647 9.799381 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742420 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644701 2.672084 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782504 4.021672 2.686131 4.591149 2.147611 41 H 4.901219 7.149263 6.296224 9.786974 6.927986 42 H 7.639253 10.054212 9.631881 13.937850 10.623508 43 H 6.509478 8.771554 8.658741 13.616892 9.865589 44 H 3.391309 5.163509 5.013863 9.865029 6.126700 45 H 2.566222 3.952346 3.545705 8.111470 4.479869 46 H 2.769555 4.794078 4.199592 8.596548 5.102655 47 H 2.685487 4.465488 4.391182 9.443519 5.585730 48 H 3.436835 5.699234 5.407526 10.257495 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035565 9.075594 9.032098 7.931309 6.723592 27 C 8.708492 9.616669 9.375176 8.161177 7.077502 28 C 10.088621 10.998323 10.734668 9.499894 8.439021 29 C 10.842935 11.851612 11.714372 10.535092 9.393712 30 C 10.318468 11.425875 11.450531 10.366131 9.137315 31 C 8.964450 10.094438 10.178196 9.144798 7.885530 32 H 7.904228 8.342070 8.066739 7.310132 6.814967 33 H 9.087704 10.044242 10.101226 9.207140 8.159341 34 H 5.113534 6.002984 5.845746 4.732439 3.546472 35 H 6.797441 8.066003 8.394748 7.543189 6.170656 36 H 2.929046 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271291 9.065221 8.692095 7.425264 6.442482 42 H 11.919781 12.917792 12.752304 11.552671 10.432643 43 H 11.041162 12.200670 12.309059 11.271474 10.010189 44 H 7.081469 8.234125 8.545239 7.775808 6.546588 45 H 5.411414 6.506041 6.802120 6.089315 4.906421 46 H 6.455897 7.444814 7.324629 6.170881 4.939750 47 H 6.780476 7.938239 8.093203 7.130889 5.817598 48 H 7.837393 8.942060 8.944572 7.837185 6.554257 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638028 5.628035 6.451501 7.214082 7.222845 33 H 3.154589 3.663411 4.068307 4.068394 3.605795 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987787 5.044224 4.092295 36 H 7.308893 8.320942 9.602673 10.028792 9.212810 37 H 8.334110 9.147328 10.512999 11.153235 10.504673 38 H 10.051023 10.637737 12.021072 12.844276 12.372084 39 H 8.156065 8.202233 9.488786 10.616733 10.589006 40 H 5.909390 6.146867 7.486528 8.491067 8.327102 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913691 4.968196 4.034064 45 H 3.460707 4.489025 5.708186 6.127789 5.421317 46 H 3.319658 3.649663 4.729942 5.436243 5.220049 47 H 4.008905 4.725187 5.635943 5.959920 5.408478 48 H 2.672603 3.194834 3.928993 4.239615 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482855 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996810 4.958506 0.000000 35 H 2.825992 7.126518 4.790431 3.490808 0.000000 36 H 7.857966 8.771426 8.579766 5.241500 5.210259 37 H 9.129026 8.364896 9.264261 5.641446 6.806732 38 H 11.025356 9.094108 10.880894 7.025224 8.932640 39 H 9.443143 7.358160 9.480581 5.016903 8.082119 40 H 7.133629 6.456128 7.577603 2.763041 5.631870 41 H 3.363282 5.287711 4.219931 3.180648 4.520110 42 H 3.383830 7.994867 4.832791 6.932983 6.050645 43 H 2.132291 8.009843 4.112015 6.554897 4.560609 44 H 2.795308 5.157570 2.687340 3.642216 2.566842 45 H 4.096931 4.596040 3.788580 2.556636 3.026871 46 H 4.243610 7.405492 6.247131 2.661300 3.059937 47 H 4.431360 8.590076 6.841758 3.892246 2.515895 48 H 3.072648 7.889570 5.747170 3.761482 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316781 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291548 4.950568 2.471003 0.000000 41 H 8.225212 8.821436 10.108600 7.363641 5.465934 42 H 11.090123 12.235539 13.915606 11.593447 9.509816 43 H 9.718452 11.143401 13.114934 11.547332 9.242524 44 H 6.059191 7.091764 9.038675 8.290350 6.108994 45 H 4.860832 5.513411 7.322370 6.659540 4.598479 46 H 5.801924 6.886818 8.469233 6.397694 4.060250 47 H 5.352715 6.962127 8.866992 7.550174 5.159863 48 H 6.692487 8.111261 9.929687 8.104805 5.718800 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967132 4.508145 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490955 6.390446 6.053687 4.763552 4.408172 47 H 4.893991 6.873575 5.987127 4.914530 4.827104 48 H 3.557202 5.135113 4.549724 4.420181 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724394 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776541552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 -0.000010 0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000195 -0.000000107 2 9 0.000000159 0.000000758 0.000000436 3 9 -0.000000004 0.000000655 0.000000186 4 8 -0.000000058 0.000000102 -0.000000032 5 7 0.000000389 -0.000000158 0.000000601 6 7 0.000000188 -0.000000311 0.000000255 7 7 0.000000559 -0.000000138 0.000000654 8 7 -0.000000131 -0.000000057 -0.000000113 9 7 -0.000000388 -0.000001512 -0.000000610 10 6 0.000000417 -0.000000281 0.000000519 11 6 0.000000372 0.000000049 0.000000491 12 6 0.000000239 0.000000299 0.000000354 13 6 0.000000104 0.000000084 0.000000157 14 6 -0.000000013 0.000000463 -0.000000071 15 6 -0.000000217 0.000000455 -0.000000271 16 6 -0.000000050 0.000000168 -0.000000085 17 6 0.000000024 -0.000000161 -0.000000177 18 6 -0.000000238 -0.000000230 -0.000000181 19 6 -0.000000579 -0.000001169 -0.000000773 20 6 -0.000000241 -0.000000476 -0.000000485 21 6 -0.000000215 -0.000000727 -0.000000270 22 6 -0.000000359 -0.000000912 -0.000000392 23 6 -0.000000280 -0.000001026 -0.000000547 24 6 -0.000000349 -0.000000808 -0.000000508 25 6 -0.000000324 -0.000000528 -0.000000389 26 6 0.000000155 0.000000457 0.000000184 27 6 -0.000000019 0.000000465 0.000000215 28 6 0.000000238 0.000000664 -0.000000012 29 6 0.000000195 0.000000858 0.000000397 30 6 0.000000204 0.000000906 0.000000431 31 6 0.000000364 0.000000644 0.000000131 32 1 0.000000409 -0.000000564 0.000000532 33 1 0.000000492 0.000000245 0.000000649 34 1 -0.000000085 -0.000000010 -0.000000126 35 1 0.000000070 0.000000509 0.000000112 36 1 -0.000000199 -0.000000173 -0.000000229 37 1 -0.000000180 -0.000000637 -0.000000265 38 1 -0.000000293 -0.000001072 -0.000000459 39 1 -0.000000424 -0.000000852 -0.000000588 40 1 -0.000000291 -0.000000430 -0.000000393 41 1 0.000000011 0.000000281 0.000000029 42 1 0.000000255 0.000001021 0.000000364 43 1 0.000000347 0.000001043 0.000000491 44 1 0.000000327 0.000000234 0.000000461 45 1 0.000000187 -0.000000062 0.000000204 46 1 -0.000000253 0.000000408 -0.000000309 47 1 -0.000000242 0.000000627 -0.000000306 48 1 -0.000000158 0.000000705 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000449 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 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 DE= -9.73D-11 DEPred=-6.19D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00291 0.00344 0.00359 0.00787 Eigenvalues --- 0.00966 0.01001 0.01158 0.01470 0.01649 Eigenvalues --- 0.01822 0.01902 0.02016 0.02117 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02220 0.02232 Eigenvalues --- 0.02235 0.02238 0.02255 0.02262 0.02272 Eigenvalues --- 0.02283 0.02296 0.02297 0.02303 0.02345 Eigenvalues --- 0.02447 0.02494 0.02566 0.03262 0.04418 Eigenvalues --- 0.04657 0.04933 0.05093 0.05381 0.05513 Eigenvalues --- 0.05614 0.05976 0.06611 0.06674 0.07084 Eigenvalues --- 0.07354 0.08471 0.08612 0.09535 0.12641 Eigenvalues --- 0.14912 0.15503 0.15808 0.15934 0.15981 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16021 0.16068 0.16217 0.17376 0.17572 Eigenvalues --- 0.18917 0.19314 0.21108 0.21974 0.22071 Eigenvalues --- 0.22559 0.23019 0.23255 0.23403 0.23701 Eigenvalues --- 0.24132 0.24561 0.24847 0.24974 0.25022 Eigenvalues --- 0.25069 0.25601 0.25747 0.25913 0.26697 Eigenvalues --- 0.28030 0.29214 0.29579 0.30294 0.30621 Eigenvalues --- 0.33022 0.33447 0.33728 0.34512 0.34695 Eigenvalues --- 0.34737 0.34939 0.35018 0.35253 0.35467 Eigenvalues --- 0.35532 0.35566 0.35578 0.35602 0.35628 Eigenvalues --- 0.35885 0.35988 0.36054 0.36249 0.36448 Eigenvalues --- 0.38376 0.40228 0.40425 0.42496 0.42697 Eigenvalues --- 0.43237 0.43613 0.45813 0.46111 0.46586 Eigenvalues --- 0.47128 0.47237 0.47517 0.47758 0.47915 Eigenvalues --- 0.48493 0.48868 0.49951 0.50806 0.52277 Eigenvalues --- 0.52789 0.53217 0.53948 0.55664 0.59839 Eigenvalues --- 0.64725 0.66749 1.29557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.01214240D-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= 2.45398485D-03 Quartic linear search produced a step of -0.00167. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 -0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A41 2.15915 0.00000 -0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 -0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 -0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 -0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 0.00000 -0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 -0.00000 0.00000 0.00000 2.08341 A65 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 -0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 -0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 -0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 -0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25576 0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00000 -0.00000 -0.85314 D7 -2.95110 -0.00000 0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 -0.00000 -0.00000 -0.00000 -3.11436 D13 0.03544 -0.00000 -0.00000 0.00000 0.00000 0.03544 D14 -1.56807 0.00000 -0.00000 -0.00001 -0.00001 -1.56807 D15 2.57259 -0.00000 -0.00000 -0.00001 -0.00001 2.57258 D16 0.53219 -0.00000 -0.00000 -0.00001 -0.00001 0.53219 D17 1.54113 0.00000 -0.00000 -0.00001 -0.00001 1.54112 D18 -0.60140 -0.00000 -0.00000 -0.00001 -0.00001 -0.60140 D19 -2.64179 -0.00000 -0.00000 -0.00001 -0.00001 -2.64180 D20 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D22 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D23 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D24 0.00196 0.00000 -0.00000 0.00000 0.00000 0.00196 D25 3.13497 -0.00000 0.00000 0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D27 -3.12027 -0.00000 -0.00000 0.00000 0.00000 -3.12027 D28 0.01270 0.00000 -0.00000 0.00000 0.00000 0.01270 D29 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D30 0.91733 -0.00000 -0.00000 -0.00001 -0.00001 0.91732 D31 3.03352 -0.00000 -0.00000 -0.00001 -0.00001 3.03351 D32 -1.13131 -0.00000 -0.00000 -0.00000 -0.00000 -1.13131 D33 3.04471 -0.00000 -0.00000 -0.00000 -0.00000 3.04471 D34 -1.12229 -0.00000 0.00000 -0.00000 -0.00000 -1.12229 D35 0.99608 0.00000 0.00000 -0.00000 -0.00000 0.99607 D36 -1.14795 -0.00000 -0.00000 -0.00000 -0.00000 -1.14796 D37 0.96823 -0.00000 -0.00000 -0.00000 -0.00000 0.96823 D38 3.08660 0.00000 0.00000 -0.00000 -0.00000 3.08659 D39 -1.05074 0.00000 0.00000 -0.00000 -0.00000 -1.05074 D40 1.07911 0.00000 0.00000 -0.00000 -0.00000 1.07910 D41 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D42 3.12133 0.00000 0.00000 -0.00000 -0.00000 3.12133 D43 -1.03201 0.00000 0.00000 -0.00000 -0.00000 -1.03201 D44 1.03326 0.00000 0.00000 -0.00000 -0.00000 1.03325 D45 1.01148 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0.00000 -0.00000 0.00001 0.00001 2.38423 D64 -0.78821 0.00000 -0.00000 0.00001 0.00001 -0.78820 D65 -1.74660 0.00000 -0.00000 0.00001 0.00001 -1.74658 D66 1.36416 0.00000 -0.00000 0.00001 0.00001 1.36418 D67 0.32347 0.00000 -0.00000 0.00001 0.00001 0.32348 D68 -2.84895 0.00000 -0.00000 0.00001 0.00001 -2.84894 D69 -0.01240 -0.00000 0.00000 -0.00000 -0.00000 -0.01240 D70 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D71 3.10638 0.00000 -0.00000 0.00000 0.00000 3.10639 D72 -0.02160 -0.00000 -0.00000 -0.00000 -0.00000 -0.02160 D73 2.84580 -0.00000 -0.00000 -0.00000 -0.00000 2.84580 D74 -0.29801 0.00000 -0.00000 -0.00000 -0.00000 -0.29801 D75 -0.31008 0.00000 -0.00000 0.00000 -0.00000 -0.31008 D76 2.82929 0.00000 -0.00000 0.00000 0.00000 2.82929 D77 3.12860 0.00000 -0.00000 0.00000 0.00000 3.12860 D78 -0.03100 0.00000 -0.00000 0.00000 0.00000 -0.03100 D79 -0.01079 0.00000 -0.00000 0.00000 0.00000 -0.01079 D80 3.11279 -0.00000 -0.00000 -0.00000 -0.00000 3.11279 D81 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D82 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D83 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D84 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D91 0.00674 -0.00000 0.00000 0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D94 0.00229 0.00000 -0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 -0.00000 0.00000 0.00000 -0.00405 D96 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 0.00000 -0.00000 0.00000 0.00000 3.13818 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 0.00000 -0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 -0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 -0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.871747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927030 6.670895 2 9 0 -1.997758 10.815087 2.821745 3 9 0 2.359747 9.388045 -0.061911 4 8 0 1.085627 8.421242 4.461236 5 7 0 1.126767 11.192989 5.092106 6 7 0 2.133667 10.914661 5.950886 7 7 0 2.715821 12.606101 4.574906 8 7 0 -0.490483 7.381932 6.489618 9 7 0 3.766025 4.254058 11.994202 10 6 0 3.058696 11.785232 5.601514 11 6 0 1.495586 12.200627 4.282498 12 6 0 -0.102815 10.427998 5.112370 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349480 8.336412 4.371341 15 6 0 -1.363209 7.113825 3.443059 16 6 0 -1.475572 7.878474 5.801367 17 6 0 -2.192670 7.231325 8.033140 18 6 0 -0.873233 7.015050 7.765431 19 6 0 2.983999 4.723191 11.281806 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114140 6.374131 10.060772 22 6 0 0.817847 5.812393 10.915238 23 6 0 2.013696 5.303857 10.399537 24 6 0 2.264828 5.364876 9.026415 25 6 0 1.323769 5.925784 8.179831 26 6 0 0.065314 9.651161 2.725980 27 6 0 1.174700 9.300939 1.960740 28 6 0 1.276532 9.742011 0.653132 29 6 0 0.310462 10.530602 0.055139 30 6 0 -0.801523 10.887479 0.807234 31 6 0 -0.900506 10.445489 2.113003 32 1 0 4.012325 11.835302 6.108004 33 1 0 0.851217 12.602844 3.514209 34 1 0 0.925573 7.985652 5.320494 35 1 0 -2.207847 8.969386 4.137410 36 1 0 -2.742826 7.006226 8.933929 37 1 0 -1.027313 6.785531 10.475287 38 1 0 0.628421 5.772822 11.981490 39 1 0 3.192702 4.971047 8.628290 40 1 0 1.513351 5.968195 7.114576 41 1 0 1.952446 8.686515 2.392894 42 1 0 0.429443 10.854610 -0.971500 43 1 0 -1.592428 11.502716 0.395395 44 1 0 -0.928573 11.082706 4.834566 45 1 0 -0.245214 10.104490 6.142786 46 1 0 -0.478082 6.499643 3.616356 47 1 0 -2.251505 6.506128 3.627332 48 1 0 -1.372637 7.422593 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910690 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476886 3.880722 5.598389 2.842934 0.000000 6 N 5.963110 5.183639 6.207688 3.087812 1.352338 7 N 7.660938 5.338457 5.655329 4.492604 2.188486 8 N 2.551573 5.245162 7.420972 2.771033 4.369518 9 N 9.342946 12.665002 13.178971 9.016403 10.136734 10 C 7.242479 5.851156 6.189460 4.063208 2.083890 11 C 6.630843 4.031994 5.247027 3.805754 1.344183 12 C 4.116090 2.997934 5.823993 2.421454 1.448273 13 C 4.044519 2.870585 4.881464 1.406267 2.498597 14 C 2.846560 2.994219 5.875204 2.438242 3.848550 15 C 3.699067 3.806314 5.596186 2.956827 5.055583 16 C 1.735330 4.215985 7.167044 2.941138 4.273317 17 C 1.718774 6.327716 9.534453 4.992158 5.946691 18 C 2.540405 6.335998 8.794916 4.090503 5.348069 19 C 8.188604 11.554296 12.281306 7.987464 9.144397 20 C 3.985330 7.619287 9.498259 4.765175 6.046815 21 C 4.700655 8.699059 10.847696 6.081522 7.031990 22 C 6.073185 9.922661 11.647340 6.966487 7.934425 23 C 6.759169 10.192564 11.235757 6.770733 7.977302 24 C 6.291673 9.293674 9.939445 5.618964 7.123263 25 C 4.977411 7.977901 8.999267 4.484637 6.108707 26 C 5.271425 2.370688 3.620220 2.358994 3.017030 27 C 6.426980 3.619180 2.345856 2.652222 3.658908 28 C 7.589225 4.071283 1.345338 4.035162 4.672501 29 C 7.832705 3.614266 2.349193 4.946107 5.145498 30 C 6.919358 2.344028 3.605184 4.795351 4.708691 31 C 5.605977 1.357526 4.059273 3.681915 3.680169 32 H 8.027192 6.925419 6.840170 4.788863 3.125870 33 H 6.817603 3.433983 5.039765 4.293903 2.133864 34 H 4.129598 4.774444 5.744027 0.976566 3.221747 35 H 2.845340 2.276340 6.218721 3.354444 4.120134 36 H 2.454349 7.240259 10.612938 6.055106 6.874761 37 H 4.424471 8.703781 11.370039 6.580948 7.283157 38 H 6.770439 10.780639 12.692943 7.986074 8.780100 39 H 7.115399 9.737025 9.783827 5.805855 7.448842 40 H 4.918648 7.365368 7.994605 3.638764 5.615897 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864407 4.503506 2.589255 5.988862 6.112943 43 H 7.354131 2.554271 4.505625 5.761816 5.435904 44 H 4.186240 2.294826 6.136808 3.358537 2.074346 45 H 3.532765 3.821737 6.767376 2.726182 2.042325 46 H 4.196425 4.643692 5.470446 2.617547 5.175024 47 H 3.436267 4.390955 6.571119 3.936942 5.960281 48 H 4.593235 3.475725 4.882343 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433573 6.421716 0.000000 9 N 9.140563 11.220762 7.629017 0.000000 10 C 1.317434 1.358423 5.724897 9.903805 0.000000 11 C 2.200994 1.318668 5.660006 11.303682 2.087024 12 C 2.437581 3.602458 3.365355 10.022229 3.475125 13 C 3.303478 4.415657 2.969723 10.005797 4.296302 14 C 4.612445 5.899013 2.477096 10.046990 5.730594 15 C 5.741402 6.934310 3.180418 10.373493 6.784853 16 C 4.718835 6.436027 1.300248 8.886053 5.988513 17 C 6.051442 8.058591 2.302734 7.749850 7.363948 18 C 5.247951 7.370251 1.381593 6.857718 6.549598 19 C 8.214383 10.353487 6.488913 1.157220 9.063318 20 C 5.621258 7.855851 2.467293 5.384142 6.838746 21 C 6.523819 8.771593 3.729670 4.825820 7.696226 22 C 7.239427 9.484544 4.874555 3.504900 8.302522 23 C 7.161426 9.367074 5.086922 2.591465 8.131499 24 C 6.346353 8.512031 4.253891 3.506461 7.319915 25 C 5.523859 7.717507 2.875534 4.827909 6.632558 26 C 4.034171 4.378971 4.429817 11.345656 4.667257 27 C 4.409646 4.486982 5.192895 11.526332 4.793369 28 C 5.493268 5.065064 6.538875 12.842705 5.642460 29 C 6.183155 5.524648 7.208201 13.923977 6.315787 30 C 5.922266 5.433297 6.683943 13.784521 6.220319 31 C 4.914842 4.879245 5.358009 12.559793 5.444254 32 H 2.098004 2.150684 6.344558 9.601211 1.080948 33 H 3.229866 2.145189 6.157202 12.251882 3.146155 34 H 3.230477 5.010932 1.933014 8.156674 4.366463 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924926 8.953017 3.344975 7.700964 8.222016 37 H 6.892874 9.094206 4.065641 5.629525 8.089879 38 H 8.066750 10.291181 5.831109 3.485881 9.097219 39 H 6.604287 8.657447 4.894092 3.488858 7.457376 40 H 5.119228 7.208165 2.530726 5.641237 6.206075 41 H 4.201998 4.550503 4.944997 10.729439 4.595768 42 H 7.129334 6.249629 8.280944 14.926804 7.140276 43 H 6.715138 6.103014 7.438730 14.689737 6.986877 44 H 3.263698 3.958505 4.077603 10.951259 4.120688 45 H 2.520373 4.181391 2.755498 9.195470 3.746157 46 H 5.635925 6.957633 3.005699 9.656263 6.662365 47 H 6.638057 7.923502 3.472883 10.549265 7.743679 48 H 6.092838 6.951970 4.187340 11.338525 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976450 2.526697 1.506845 2.481720 17 C 7.236333 4.808026 4.826084 3.916754 4.665904 18 C 6.680744 4.390956 4.277088 3.673235 4.351177 19 C 10.349770 8.951826 8.927777 8.921263 9.276816 20 C 7.383739 5.363038 5.287829 4.937674 5.488930 21 C 8.362280 6.396925 6.525160 6.143797 6.775061 22 C 9.233748 7.471593 7.589840 7.341019 7.892033 23 C 9.233204 7.660978 7.624631 7.539661 7.941792 24 C 8.356074 6.823539 6.599971 6.600225 6.884428 25 C 7.388665 5.631553 5.348173 5.240418 5.573895 26 C 3.311828 2.515273 1.525467 2.537207 2.998826 27 C 3.728501 3.582607 2.535950 3.621159 3.663567 28 C 4.389200 4.717836 3.805916 4.764108 4.653954 29 C 4.697240 5.075126 4.347948 5.118543 5.094462 30 C 4.367897 4.385602 3.844191 4.417132 4.637189 31 C 3.678108 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222119 6.633791 7.634831 33 H 1.080397 2.862560 3.591017 4.876493 5.919297 34 H 4.378170 2.658186 1.930825 2.489938 3.085996 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159764 5.769099 5.885540 4.952577 5.662559 37 H 8.604587 6.548522 6.813244 6.306122 7.047896 38 H 10.066932 8.330076 8.549205 8.270335 8.869593 39 H 8.604240 7.280140 6.942048 7.076632 7.227341 40 H 6.845742 5.148850 4.635769 4.618397 4.802823 41 H 4.016007 3.827847 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168617 6.057673 43 H 5.013231 5.061998 4.689609 5.088483 5.348192 44 H 2.726000 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712034 3.512143 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434246 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254602 5.764201 10.295910 6.771167 27 C 4.878296 7.245449 6.566107 10.540949 7.384106 28 C 6.127901 8.532492 7.914708 11.877404 8.761553 29 C 6.575929 8.988849 8.556217 12.919438 9.553524 30 C 5.869397 8.216841 7.963501 12.729701 9.095427 31 C 4.530375 6.859195 6.612004 11.484817 7.766191 32 H 6.772558 7.962709 7.060494 8.854819 7.138083 33 H 5.741491 7.651092 7.229804 11.268241 8.081982 34 H 2.451168 4.201297 3.186768 7.100564 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742420 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644700 2.672084 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901218 7.149262 6.296223 9.786971 6.927984 42 H 7.639254 10.054214 9.631882 13.937846 10.623508 43 H 6.509480 8.771558 8.658743 13.616887 9.865589 44 H 3.391315 5.163522 5.013867 9.865017 6.126698 45 H 2.566222 3.952354 3.545705 8.111457 4.479863 46 H 2.769555 4.794075 4.199597 8.596565 5.102665 47 H 2.685486 4.465481 4.391185 9.443534 5.585737 48 H 3.436835 5.699231 5.407529 10.257508 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035565 9.075592 9.032094 7.931304 6.723587 27 C 8.708492 9.616669 9.375173 8.161172 7.077498 28 C 10.088621 10.998322 10.734665 9.499890 8.439017 29 C 10.842935 11.851611 11.714369 10.535088 9.393708 30 C 10.318467 11.425873 11.450527 10.366127 9.137311 31 C 8.964450 10.094436 10.178192 9.144793 7.885526 32 H 7.904207 8.342039 8.066694 7.310081 6.814925 33 H 9.087699 10.044230 10.101204 9.207111 8.159317 34 H 5.113535 6.002983 5.845743 4.732433 3.546466 35 H 6.797439 8.066001 8.394746 7.543188 6.170655 36 H 2.929046 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271291 9.065221 8.692092 7.425259 6.442477 42 H 11.919782 12.917791 12.752302 11.552667 10.432640 43 H 11.041161 12.200668 12.309056 11.271469 10.010186 44 H 7.081470 8.234121 8.545230 7.775795 6.546578 45 H 5.411412 6.506035 6.802109 6.089300 4.906408 46 H 6.455906 7.444825 7.324645 6.170899 4.939766 47 H 6.780480 7.938247 8.093217 7.130906 5.817614 48 H 7.837398 8.942068 8.944584 7.837199 6.554269 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628046 6.451516 7.214097 7.222857 33 H 3.154581 3.663398 4.068295 4.068387 3.605793 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308896 8.320943 9.602674 10.028794 9.212814 37 H 8.334112 9.147330 10.513001 11.153236 10.504675 38 H 10.051022 10.637737 12.021073 12.844275 12.372083 39 H 8.156058 8.202227 9.488780 10.616727 10.589000 40 H 5.909384 6.146860 7.486523 8.491063 8.327097 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319655 3.649659 4.729938 5.436239 5.220046 47 H 4.008905 4.725186 5.635942 5.959919 5.408478 48 H 2.672603 3.194834 3.928992 4.239613 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996801 4.958494 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857970 8.771425 8.579782 5.241501 5.210258 37 H 9.129028 8.364885 9.264265 5.641448 6.806729 38 H 11.025355 9.094081 10.880886 7.025224 8.932638 39 H 9.443137 7.358099 9.480544 5.016895 8.082119 40 H 7.133624 6.456082 7.577574 2.763031 5.631872 41 H 3.363282 5.287722 4.219916 3.180648 4.520110 42 H 3.383830 7.994884 4.832784 6.932983 6.050647 43 H 2.132291 8.009855 4.112017 6.554897 4.560612 44 H 2.795306 5.157569 2.687344 3.642215 2.566844 45 H 4.096930 4.596038 3.788582 2.556634 3.026866 46 H 4.243608 7.405493 6.247122 2.661308 3.059937 47 H 4.431360 8.590075 6.841756 3.892250 2.515895 48 H 3.072646 7.889575 5.747165 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316781 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821439 10.108601 7.363634 5.465926 42 H 11.090125 12.235541 13.915606 11.593441 9.509812 43 H 9.718457 11.143402 13.114932 11.547326 9.242520 44 H 6.059207 7.091769 9.038673 8.290334 6.108982 45 H 4.860842 5.513414 7.322366 6.659522 4.598463 46 H 5.801920 6.886822 8.469243 6.397715 4.060270 47 H 5.352706 6.962126 8.866998 7.550195 5.159882 48 H 6.692482 8.111262 9.929693 8.104822 5.718815 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508143 0.000000 45 H 4.571876 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390442 6.053684 4.763554 4.408173 47 H 4.893989 6.873575 5.987127 4.914533 4.827102 48 H 3.557203 5.135112 4.549722 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779112246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2597 482. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000248 -0.000000033 2 9 0.000000295 0.000000675 0.000000354 3 9 0.000000107 0.000000644 0.000000110 4 8 -0.000000024 0.000000084 -0.000000044 5 7 0.000000367 -0.000000067 0.000000401 6 7 0.000000302 -0.000000349 0.000000304 7 7 0.000000513 -0.000000148 0.000000611 8 7 -0.000000142 -0.000000122 -0.000000239 9 7 -0.000000451 -0.000001519 -0.000000678 10 6 0.000000353 -0.000000320 0.000000544 11 6 0.000000392 0.000000080 0.000000681 12 6 0.000000269 0.000000117 0.000000297 13 6 0.000000077 0.000000280 0.000000124 14 6 -0.000000040 0.000000330 -0.000000037 15 6 -0.000000178 0.000000556 -0.000000213 16 6 -0.000000051 0.000000157 -0.000000079 17 6 -0.000000212 -0.000000048 -0.000000146 18 6 -0.000000163 -0.000000213 -0.000000291 19 6 -0.000000616 -0.000001107 -0.000000800 20 6 -0.000000236 -0.000000482 -0.000000283 21 6 -0.000000225 -0.000000648 -0.000000308 22 6 -0.000000147 -0.000000996 -0.000000490 23 6 -0.000000309 -0.000001054 -0.000000449 24 6 -0.000000374 -0.000000839 -0.000000358 25 6 -0.000000253 -0.000000596 -0.000000445 26 6 0.000000144 0.000000468 0.000000153 27 6 0.000000102 0.000000476 0.000000071 28 6 0.000000078 0.000000648 0.000000273 29 6 0.000000233 0.000000861 0.000000293 30 6 0.000000261 0.000000877 0.000000368 31 6 0.000000139 0.000000691 0.000000393 32 1 0.000000405 -0.000000554 0.000000495 33 1 0.000000482 0.000000261 0.000000661 34 1 -0.000000096 -0.000000054 -0.000000076 35 1 0.000000053 0.000000526 0.000000069 36 1 -0.000000159 -0.000000180 -0.000000218 37 1 -0.000000188 -0.000000628 -0.000000280 38 1 -0.000000307 -0.000001073 -0.000000463 39 1 -0.000000442 -0.000000860 -0.000000599 40 1 -0.000000311 -0.000000407 -0.000000439 41 1 0.000000000 0.000000314 0.000000015 42 1 0.000000245 0.000001022 0.000000371 43 1 0.000000319 0.000001044 0.000000487 44 1 0.000000301 0.000000235 0.000000410 45 1 0.000000189 -0.000000022 0.000000278 46 1 -0.000000247 0.000000387 -0.000000319 47 1 -0.000000256 0.000000607 -0.000000309 48 1 -0.000000148 0.000000697 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000046 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= -2.86D-11 DEPred=-2.87D-12 R= 9.98D+00 Trust test= 9.98D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00283 0.00331 0.00392 0.00780 Eigenvalues --- 0.00958 0.01112 0.01162 0.01445 0.01645 Eigenvalues --- 0.01824 0.01909 0.02007 0.02117 0.02126 Eigenvalues --- 0.02176 0.02190 0.02218 0.02222 0.02231 Eigenvalues --- 0.02235 0.02238 0.02255 0.02262 0.02272 Eigenvalues --- 0.02286 0.02288 0.02298 0.02304 0.02348 Eigenvalues --- 0.02447 0.02496 0.02561 0.03278 0.04432 Eigenvalues --- 0.04606 0.04928 0.05101 0.05354 0.05521 Eigenvalues --- 0.05613 0.05969 0.06666 0.06747 0.07089 Eigenvalues --- 0.07377 0.08474 0.08657 0.09523 0.12576 Eigenvalues --- 0.14936 0.15661 0.15802 0.15929 0.15981 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16023 0.16068 0.16203 0.17405 0.17518 Eigenvalues --- 0.18852 0.19263 0.21138 0.21987 0.22182 Eigenvalues --- 0.22883 0.23027 0.23190 0.23458 0.23738 Eigenvalues --- 0.24142 0.24567 0.24835 0.24974 0.25016 Eigenvalues --- 0.25081 0.25597 0.25782 0.25912 0.26900 Eigenvalues --- 0.27858 0.29225 0.29605 0.30320 0.30583 Eigenvalues --- 0.33026 0.33490 0.33743 0.34492 0.34693 Eigenvalues --- 0.34731 0.34949 0.35030 0.35324 0.35467 Eigenvalues --- 0.35532 0.35572 0.35576 0.35605 0.35627 Eigenvalues --- 0.35899 0.35989 0.36085 0.36261 0.36536 Eigenvalues --- 0.38326 0.40203 0.40381 0.42482 0.42742 Eigenvalues --- 0.43286 0.43596 0.46023 0.46111 0.46567 Eigenvalues --- 0.47119 0.47273 0.47558 0.47729 0.47904 Eigenvalues --- 0.48539 0.49089 0.49987 0.50743 0.52314 Eigenvalues --- 0.52751 0.53256 0.53943 0.55769 0.59881 Eigenvalues --- 0.64875 0.66616 1.29475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.50472302D-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= 2.54237552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 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D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.701368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976534 7.927070 6.670910 2 9 0 -1.997764 10.815069 2.821733 3 9 0 2.359765 9.388057 -0.061901 4 8 0 1.085635 8.421253 4.461241 5 7 0 1.126754 11.193006 5.092099 6 7 0 2.133661 10.914688 5.950873 7 7 0 2.715783 12.606147 4.574904 8 7 0 -0.490478 7.381924 6.489617 9 7 0 3.766003 4.253997 11.994191 10 6 0 3.058675 11.785276 5.601504 11 6 0 1.495554 12.200657 4.282497 12 6 0 -0.102820 10.428002 5.112368 13 6 0 -0.055570 9.191730 4.175586 14 6 0 -1.349471 8.336405 4.371341 15 6 0 -1.363187 7.113813 3.443066 16 6 0 -1.475565 7.878478 5.801370 17 6 0 -2.192656 7.231363 8.033155 18 6 0 -0.873226 7.015061 7.765437 19 6 0 2.983983 4.723143 11.281798 20 6 0 0.122017 6.432871 8.683173 21 6 0 -0.114121 6.374159 10.060779 22 6 0 0.817861 5.812407 10.915241 23 6 0 2.013687 5.303825 10.399533 24 6 0 2.264803 5.364814 9.026406 25 6 0 1.323750 5.925737 8.179825 26 6 0 0.065319 9.651160 2.725980 27 6 0 1.174711 9.300946 1.960745 28 6 0 1.276543 9.742014 0.653136 29 6 0 0.310468 10.530595 0.055137 30 6 0 -0.801524 10.887463 0.807227 31 6 0 -0.900507 10.445477 2.112997 32 1 0 4.012305 11.835356 6.107991 33 1 0 0.851175 12.602868 3.514214 34 1 0 0.925578 7.985656 5.320496 35 1 0 -2.207841 8.969372 4.137402 36 1 0 -2.742809 7.006281 8.933950 37 1 0 -1.027276 6.785594 10.475298 38 1 0 0.628448 5.772859 11.981496 39 1 0 3.192660 4.970950 8.628276 40 1 0 1.513318 5.968125 7.114567 41 1 0 1.952460 8.686531 2.392904 42 1 0 0.429450 10.854600 -0.971502 43 1 0 -1.592432 11.502692 0.395382 44 1 0 -0.928586 11.082701 4.834568 45 1 0 -0.245211 10.104493 6.142785 46 1 0 -0.478057 6.499637 3.616372 47 1 0 -2.251480 6.506112 3.627337 48 1 0 -1.372610 7.422575 2.396463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910671 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650599 4.233874 4.797597 0.000000 5 N 5.476856 3.880723 5.598381 2.842936 0.000000 6 N 5.963087 5.183639 6.207671 3.087811 1.352337 7 N 7.660906 5.338455 5.655335 4.492620 2.188486 8 N 2.551573 5.245167 7.420974 2.771038 4.369536 9 N 9.342944 12.665018 13.178977 9.016415 10.136783 10 C 7.242453 5.851154 6.189450 4.063217 2.083890 11 C 6.630809 4.031992 5.247035 3.805768 1.344183 12 C 4.116060 2.997940 5.823991 2.421452 1.448272 13 C 4.044507 2.870586 4.881464 1.406266 2.498597 14 C 2.846561 2.994218 5.875205 2.438242 3.848552 15 C 3.699088 3.806316 5.596191 2.956825 5.055584 16 C 1.735329 4.215981 7.167045 2.941139 4.273316 17 C 1.718774 6.327705 9.534453 4.992154 5.946672 18 C 2.540405 6.335997 8.794916 4.090504 5.348072 19 C 8.188602 11.554309 12.281310 7.987474 9.144441 20 C 3.985330 7.619291 9.498260 4.765179 6.046833 21 C 4.700655 8.699056 10.847688 6.081515 7.031986 22 C 6.073185 9.922663 11.647334 6.966484 7.934434 23 C 6.759168 10.192575 11.235760 6.770742 7.977340 24 C 6.291672 9.293693 9.939458 5.618985 7.123325 25 C 4.977409 7.977918 8.999280 4.484659 6.108762 26 C 5.271416 2.370688 3.620219 2.358993 3.017027 27 C 6.426976 3.619180 2.345856 2.652221 3.658902 28 C 7.589222 4.071284 1.345338 4.035161 4.672494 29 C 7.832699 3.614266 2.349193 4.946106 5.145493 30 C 6.919348 2.344028 3.605184 4.795350 4.708688 31 C 5.605964 1.357527 4.059273 3.681915 3.680168 32 H 8.027170 6.925418 6.840156 4.788870 3.125869 33 H 6.817564 3.433979 5.039787 4.293918 2.133864 34 H 4.129592 4.774445 5.744024 0.976566 3.221758 35 H 2.845337 2.276338 6.218720 3.354444 4.120136 36 H 2.454349 7.240245 10.612938 6.055102 6.874736 37 H 4.424471 8.703767 11.370023 6.580931 7.283128 38 H 6.770439 10.780637 12.692932 7.986065 8.780096 39 H 7.115397 9.737051 9.783850 5.805887 7.448925 40 H 4.918645 7.365391 7.994629 3.638803 5.615976 41 H 6.570624 4.507643 2.585363 2.258269 3.774899 42 H 8.864402 4.503506 2.589255 5.988861 6.112938 43 H 7.354119 2.554271 4.505624 5.761816 5.435902 44 H 4.186198 2.294836 6.136814 3.358537 2.074346 45 H 3.532734 3.821746 6.767371 2.726176 2.042325 46 H 4.196446 4.643696 5.470456 2.617546 5.175026 47 H 3.436301 4.390954 6.571124 3.936941 5.960282 48 H 4.593254 3.475728 4.882345 3.362088 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433596 6.421740 0.000000 9 N 9.140626 11.220838 7.629017 0.000000 10 C 1.317434 1.358423 5.724923 9.903884 0.000000 11 C 2.200994 1.318667 5.660026 11.303741 2.087024 12 C 2.437581 3.602458 3.365366 10.022256 3.475125 13 C 3.303476 4.415664 2.969728 10.005809 4.296306 14 C 4.612448 5.899019 2.477095 10.046989 5.730599 15 C 5.741402 6.934320 3.180406 10.373470 6.784857 16 C 4.718839 6.436030 1.300249 8.886053 5.988519 17 C 6.051430 8.058572 2.302734 7.749848 7.363934 18 C 5.247961 7.370260 1.381593 6.857717 6.549611 19 C 8.214440 10.353555 6.488913 1.157220 9.063390 20 C 5.621286 7.855878 2.467293 5.384141 6.838777 21 C 6.523822 8.771593 3.729669 4.825819 7.696229 22 C 7.239444 9.484560 4.874554 3.504899 8.302543 23 C 7.161477 9.367131 5.086922 2.591465 8.131561 24 C 6.346433 8.512119 4.253893 3.506460 7.320009 25 C 5.523931 7.717583 2.875536 4.827909 6.632639 26 C 4.034164 4.378976 4.429821 11.345668 4.667256 27 C 4.409633 4.486990 5.192898 11.526341 4.793364 28 C 5.493253 5.065069 6.538877 12.842713 5.642452 29 C 6.183143 5.524649 7.208203 13.923987 6.315778 30 C 5.922258 5.433296 6.683945 13.784533 6.220313 31 C 4.914837 4.879245 5.358012 12.559807 5.444251 32 H 2.098004 2.150684 6.344585 9.601303 1.080948 33 H 3.229865 2.145189 6.157217 12.251934 3.146155 34 H 3.230490 5.010955 1.933017 8.156685 4.366483 35 H 5.091323 6.136743 3.316963 10.938497 6.148911 36 H 6.924908 8.952989 3.344976 7.700960 8.221995 37 H 6.892848 9.094173 4.065638 5.629525 8.089850 38 H 8.066752 10.291180 5.831108 3.485880 9.097222 39 H 6.604391 8.657567 4.894094 3.488859 7.457502 40 H 5.119325 7.208269 2.530729 5.641237 6.206185 41 H 4.201983 4.550514 4.944998 10.729446 4.595764 42 H 7.129321 6.249629 8.280945 14.926813 7.140266 43 H 6.715132 6.103010 7.438733 14.689751 6.986871 44 H 3.263698 3.958502 4.077608 10.951282 4.120686 45 H 2.520373 4.181389 2.755510 9.195494 3.746155 46 H 5.635924 6.957648 3.005682 9.656232 6.662372 47 H 6.638059 7.923510 3.472870 10.549236 7.743685 48 H 6.092833 6.951976 4.187329 11.338502 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386894 1.551825 0.000000 14 C 4.799427 2.545199 1.563356 0.000000 15 C 5.895170 3.919049 2.562068 1.535127 0.000000 16 C 5.460380 2.976446 2.526696 1.506845 2.481721 17 C 7.236312 4.808005 4.826076 3.916754 4.665915 18 C 6.680747 4.390953 4.277087 3.673234 4.351173 19 C 10.349823 8.951851 8.927788 8.921262 9.276794 20 C 7.383759 5.363046 5.287833 4.937673 5.488919 21 C 8.362276 6.396916 6.525153 6.143794 6.775056 22 C 9.233758 7.471593 7.589839 7.341017 7.892023 23 C 9.233248 7.660998 7.624640 7.539660 7.941773 24 C 8.356145 6.823577 6.599991 6.600225 6.884403 25 C 7.388728 5.631588 5.348193 5.240419 5.573871 26 C 3.311835 2.515274 1.525467 2.537208 2.998828 27 C 3.728511 3.582606 2.535950 3.621161 3.663571 28 C 4.389209 4.717836 3.805916 4.764109 4.653958 29 C 4.697245 5.075127 4.347947 5.118543 5.094466 30 C 4.367900 4.385605 3.844191 4.417132 4.637192 31 C 3.678110 3.103681 2.557357 3.122478 3.617063 32 H 3.130481 4.461633 5.222121 6.633797 7.634835 33 H 1.080397 2.862559 3.591025 4.876496 5.919306 34 H 4.378189 2.658189 1.930825 2.489934 3.085985 35 H 4.917051 2.740306 2.164064 1.091867 2.153751 36 H 8.159735 5.769073 5.885530 4.952578 5.662573 37 H 8.604554 6.548494 6.813227 6.306118 7.047897 38 H 10.066928 8.330068 8.549198 8.270332 8.869586 39 H 8.604337 7.280193 6.942076 7.076633 7.227309 40 H 6.845830 5.148903 4.635801 4.618399 4.802791 41 H 4.016019 3.827843 2.732283 3.865172 3.817040 42 H 5.527473 6.121991 5.430737 6.168617 6.057677 43 H 5.013230 5.062002 4.689609 5.088482 5.348195 44 H 2.725997 1.089814 2.184533 2.816712 4.228148 45 H 3.299217 1.089354 2.176917 2.735606 4.181211 46 H 6.069636 4.220291 2.781831 2.168653 1.091192 47 H 6.848163 4.712036 3.512143 2.171897 1.091935 48 H 5.883328 4.245126 2.833687 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606243 5.700504 0.000000 20 C 3.598171 2.533342 1.473666 4.226922 0.000000 21 C 4.717952 3.027601 2.501118 3.716852 1.398931 22 C 5.973284 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196967 4.266269 1.434245 2.792678 24 C 5.541635 4.933507 3.763055 2.452703 2.418695 25 C 4.160097 3.753836 2.486975 3.718177 1.398108 26 C 3.869722 6.254596 5.764201 10.295920 6.771170 27 C 4.878297 7.245447 6.566107 10.540957 7.384108 28 C 6.127903 8.532491 7.914708 11.877410 8.761555 29 C 6.575929 8.988845 8.556216 12.919446 9.553526 30 C 5.869395 8.216834 7.963500 12.729711 9.095430 31 C 4.530373 6.859188 6.612002 11.484828 7.766194 32 H 6.772564 7.962698 7.060509 8.854902 7.138119 33 H 5.741487 7.651066 7.229803 11.268287 8.081997 34 H 2.451167 4.201293 3.186767 7.100573 3.790046 35 H 2.120158 4.265888 4.331647 9.799382 5.703166 36 H 3.489941 1.079241 2.204732 6.597065 2.932391 37 H 4.820888 2.742423 2.723919 4.581959 2.158008 38 H 6.859625 5.067076 4.644701 2.672083 3.401621 39 H 6.183643 5.870712 4.631879 2.673226 3.401334 40 H 3.782507 4.021669 2.686131 4.591149 2.147611 41 H 4.901219 7.149261 6.296223 9.786977 6.927985 42 H 7.639253 10.054210 9.631881 13.937854 10.623509 43 H 6.509478 8.771551 8.658741 13.616898 9.865592 44 H 3.391304 5.163491 5.013856 9.865037 6.126699 45 H 2.566219 3.952331 3.545700 8.111478 4.479870 46 H 2.769556 4.794085 4.199591 8.596535 5.102648 47 H 2.685489 4.465499 4.391183 9.443507 5.585726 48 H 3.436836 5.699240 5.407525 10.257486 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035559 9.075590 9.032102 7.931322 6.723604 27 C 8.708485 9.616665 9.375180 8.161189 7.077514 28 C 10.088615 10.998318 10.734671 9.499905 8.439032 29 C 10.842929 11.851608 11.714376 10.535103 9.393722 30 C 10.318463 11.425872 11.450535 10.366144 9.137326 31 C 8.964445 10.094436 10.178202 9.144810 7.885542 32 H 7.904214 8.342065 8.066765 7.310187 6.815015 33 H 9.087691 10.044236 10.101241 9.207173 8.159371 34 H 5.113529 6.002982 5.845752 4.732453 3.546487 35 H 6.797440 8.066003 8.394749 7.543192 6.170659 36 H 2.929049 4.246083 5.260280 5.270592 4.274714 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271283 9.065215 8.692097 7.425275 6.442493 42 H 11.919775 12.917788 12.752307 11.552681 10.432653 43 H 11.041158 12.200668 12.309065 11.271486 10.010200 44 H 7.081455 8.234116 8.545245 7.775827 6.546606 45 H 5.411400 6.506033 6.802127 6.089335 4.906442 46 H 6.455895 7.444809 7.324618 6.170866 4.939735 47 H 6.780479 7.938238 8.093193 7.130871 5.817581 48 H 7.837392 8.942057 8.944564 7.837174 6.554247 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389245 1.382095 32 H 5.638033 5.628039 6.451505 7.214086 7.222849 33 H 3.154594 3.663417 4.068315 4.068402 3.605802 34 H 3.200853 3.616626 4.999222 5.880398 5.636751 35 H 2.761196 4.036017 4.987788 5.044223 4.092294 36 H 7.308889 8.320940 9.602672 10.028789 9.212806 37 H 8.334096 9.147314 10.512986 11.153221 10.504661 38 H 10.051015 10.637728 12.021063 12.844267 12.372077 39 H 8.156085 8.202253 9.488805 10.616750 10.589024 40 H 5.909412 6.146888 7.486548 8.491085 8.327120 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401077 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735563 3.982131 4.913697 4.968203 4.034073 45 H 3.460707 4.489022 5.708185 6.127789 5.421320 46 H 3.319661 3.649668 4.729947 5.436247 5.220052 47 H 4.008906 4.725189 5.635946 5.959921 5.408478 48 H 2.672603 3.194835 3.928995 4.239616 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996821 4.958511 0.000000 35 H 2.825991 7.126522 4.790432 3.490806 0.000000 36 H 7.857961 8.771407 8.579746 5.241497 5.210258 37 H 9.129014 8.364858 9.264229 5.641433 6.806728 38 H 11.025350 9.094087 10.880878 7.025217 8.932639 39 H 9.443163 7.358242 9.480630 5.016923 8.082124 40 H 7.133648 6.456201 7.577651 2.763071 5.631876 41 H 3.363282 5.287715 4.219936 3.180646 4.520109 42 H 3.383830 7.994871 4.832799 6.932981 6.050644 43 H 2.132291 8.009847 4.112021 6.554896 4.560609 44 H 2.795316 5.157568 2.687340 3.642216 2.566846 45 H 4.096935 4.596036 3.788579 2.556634 3.026876 46 H 4.243613 7.405499 6.247137 2.661294 3.059937 47 H 4.431360 8.590081 6.841762 3.892241 2.515894 48 H 3.072649 7.889574 5.747175 3.761475 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.708953 2.456763 0.000000 39 H 6.282181 4.950988 4.296781 0.000000 40 H 4.743685 4.291548 4.950568 2.471004 0.000000 41 H 8.225210 8.821421 10.108590 7.363660 5.465956 42 H 11.090120 12.235526 13.915597 11.593464 9.509833 43 H 9.718448 11.143389 13.114928 11.547350 9.242541 44 H 6.059170 7.091735 9.038659 8.290380 6.109025 45 H 4.860814 5.513382 7.322355 6.659571 4.598513 46 H 5.801933 6.886819 8.469231 6.397674 4.060228 47 H 5.352730 6.962137 8.866996 7.550150 5.159836 48 H 6.692494 8.111262 9.929685 8.104791 5.718786 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967139 4.508155 0.000000 45 H 4.571869 7.185465 6.066515 1.770685 0.000000 46 H 3.490959 6.390450 6.053690 4.763555 4.408170 47 H 4.893993 6.873576 5.987127 4.914532 4.827105 48 H 3.557202 5.135115 4.549725 4.420185 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724392 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4771555753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000012 0.000013 -0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1399 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2835 2411. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 0.000000195 -0.000000000 2 9 0.000000538 0.000000624 0.000000337 3 9 0.000000409 0.000000529 -0.000000144 4 8 0.000000270 -0.000000343 0.000000192 5 7 0.000000029 0.000000540 0.000000231 6 7 0.000000638 -0.000000225 0.000000541 7 7 0.000000753 -0.000000122 0.000000580 8 7 -0.000000553 0.000000256 -0.000000444 9 7 -0.000000695 -0.000001266 -0.000000957 10 6 0.000000297 -0.000000557 0.000000579 11 6 0.000000054 -0.000000506 0.000000822 12 6 0.000000328 -0.000000475 0.000000085 13 6 -0.000000410 0.000000869 -0.000000058 14 6 0.000000194 0.000000440 0.000000124 15 6 -0.000000278 0.000000742 -0.000000051 16 6 0.000000590 -0.000000181 0.000000024 17 6 -0.000000351 -0.000000101 -0.000000319 18 6 -0.000000009 -0.000000272 -0.000000095 19 6 -0.000000074 -0.000001563 -0.000000219 20 6 -0.000000238 -0.000000499 -0.000000278 21 6 -0.000000261 -0.000000714 -0.000000495 22 6 -0.000000252 -0.000000951 -0.000000593 23 6 -0.000000469 -0.000000905 -0.000000528 24 6 -0.000000515 -0.000000680 -0.000000598 25 6 -0.000000235 -0.000000573 -0.000000420 26 6 0.000000010 0.000000518 0.000000209 27 6 0.000000378 0.000000330 -0.000000043 28 6 -0.000000498 0.000000760 0.000000792 29 6 0.000000398 0.000000931 0.000000003 30 6 0.000000422 0.000000821 0.000000403 31 6 -0.000000069 0.000000763 0.000000599 32 1 0.000000449 -0.000000477 0.000000476 33 1 0.000000512 0.000000389 0.000000580 34 1 0.000000035 -0.000000109 -0.000000072 35 1 -0.000000060 0.000000636 0.000000034 36 1 -0.000000139 -0.000000205 -0.000000199 37 1 -0.000000210 -0.000000666 -0.000000212 38 1 -0.000000326 -0.000001094 -0.000000383 39 1 -0.000000356 -0.000000844 -0.000000602 40 1 -0.000000263 -0.000000379 -0.000000436 41 1 -0.000000068 0.000000360 -0.000000068 42 1 0.000000192 0.000001021 0.000000430 43 1 0.000000282 0.000001069 0.000000500 44 1 0.000000231 0.000000346 0.000000223 45 1 0.000000171 0.000000004 0.000000329 46 1 -0.000000227 0.000000385 -0.000000327 47 1 -0.000000263 0.000000551 -0.000000311 48 1 -0.000000124 0.000000632 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001563 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000122 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 DE= 9.69D-11 DEPred=-1.70D-11 R=-5.69D+00 Trust test=-5.69D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00264 0.00295 0.00341 0.00358 0.00787 Eigenvalues --- 0.00977 0.01008 0.01148 0.01466 0.01652 Eigenvalues --- 0.01825 0.01903 0.01986 0.02122 0.02128 Eigenvalues --- 0.02176 0.02189 0.02219 0.02222 0.02232 Eigenvalues --- 0.02235 0.02237 0.02255 0.02262 0.02272 Eigenvalues --- 0.02286 0.02293 0.02298 0.02310 0.02344 Eigenvalues --- 0.02445 0.02492 0.02564 0.03280 0.04384 Eigenvalues --- 0.04672 0.04985 0.05103 0.05400 0.05526 Eigenvalues --- 0.05617 0.05978 0.06665 0.06695 0.07236 Eigenvalues --- 0.07426 0.08458 0.08665 0.09520 0.12591 Eigenvalues --- 0.15065 0.15378 0.15846 0.15932 0.15980 Eigenvalues --- 0.15998 0.16000 0.16002 0.16008 0.16012 Eigenvalues --- 0.16023 0.16054 0.16243 0.17402 0.17793 Eigenvalues --- 0.18925 0.19295 0.20849 0.21870 0.22019 Eigenvalues --- 0.22484 0.23018 0.23264 0.23416 0.23732 Eigenvalues --- 0.24111 0.24545 0.24828 0.24971 0.25019 Eigenvalues --- 0.25090 0.25517 0.25650 0.25899 0.26522 Eigenvalues --- 0.27807 0.29242 0.29626 0.30333 0.30901 Eigenvalues --- 0.33014 0.33529 0.33684 0.34498 0.34699 Eigenvalues --- 0.34752 0.34921 0.35004 0.35197 0.35467 Eigenvalues --- 0.35532 0.35567 0.35579 0.35603 0.35627 Eigenvalues --- 0.35885 0.36000 0.36060 0.36235 0.36507 Eigenvalues --- 0.38370 0.40230 0.40407 0.42511 0.42602 Eigenvalues --- 0.43166 0.43520 0.45678 0.46112 0.46449 Eigenvalues --- 0.47104 0.47240 0.47586 0.47738 0.47844 Eigenvalues --- 0.48561 0.48998 0.49941 0.50760 0.52230 Eigenvalues --- 0.52740 0.53156 0.53951 0.55799 0.59794 Eigenvalues --- 0.64948 0.66657 1.29343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.91423954D-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= 2.63704688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 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1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92300 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 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2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.971045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927012 6.670890 2 9 0 -1.997753 10.815097 2.821750 3 9 0 2.359737 9.388034 -0.061918 4 8 0 1.085624 8.421234 4.461230 5 7 0 1.126780 11.192981 5.092104 6 7 0 2.133685 10.914645 5.950876 7 7 0 2.715836 12.606090 4.574902 8 7 0 -0.490483 7.381939 6.489622 9 7 0 3.766029 4.254080 11.994212 10 6 0 3.058714 11.785216 5.601504 11 6 0 1.495598 12.200623 4.282500 12 6 0 -0.102805 10.427996 5.112371 13 6 0 -0.055574 9.191727 4.175585 14 6 0 -1.349484 8.336418 4.371343 15 6 0 -1.363226 7.113833 3.443057 16 6 0 -1.475574 7.878475 5.801369 17 6 0 -2.192676 7.231307 8.033135 18 6 0 -0.873236 7.015047 7.765431 19 6 0 2.984002 4.723208 11.281814 20 6 0 0.122013 6.432875 8.683172 21 6 0 -0.114160 6.374098 10.060770 22 6 0 0.817829 5.812365 10.915237 23 6 0 2.013698 5.303869 10.399543 24 6 0 2.264849 5.364923 9.026426 25 6 0 1.323788 5.925826 8.179840 26 6 0 0.065313 9.651160 2.725979 27 6 0 1.174695 9.300933 1.960736 28 6 0 1.276525 9.742005 0.653128 29 6 0 0.310458 10.530601 0.055138 30 6 0 -0.801524 10.887483 0.807236 31 6 0 -0.900506 10.445493 2.113005 32 1 0 4.012346 11.835279 6.107988 33 1 0 0.851226 12.602846 3.514217 34 1 0 0.925571 7.985649 5.320492 35 1 0 -2.207848 8.969399 4.137419 36 1 0 -2.742835 7.006200 8.933920 37 1 0 -1.027349 6.785465 10.475280 38 1 0 0.628388 5.772766 11.981485 39 1 0 3.192738 4.971126 8.628306 40 1 0 1.513385 5.968263 7.114589 41 1 0 1.952439 8.686505 2.392887 42 1 0 0.429438 10.854609 -0.971501 43 1 0 -1.592426 11.502724 0.395399 44 1 0 -0.928561 11.082709 4.834572 45 1 0 -0.245202 10.104486 6.142786 46 1 0 -0.478101 6.499647 3.616347 47 1 0 -2.251523 6.506141 3.627334 48 1 0 -1.372658 7.422604 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476906 3.880724 5.598388 2.842935 0.000000 6 N 5.963132 5.183640 6.207683 3.087811 1.352337 7 N 7.660958 5.338457 5.655333 4.492609 2.188486 8 N 2.551573 5.245162 7.420973 2.771032 4.369512 9 N 9.342946 12.664998 13.178975 9.016404 10.136719 10 C 7.242501 5.851156 6.189458 4.063211 2.083890 11 C 6.630862 4.031994 5.247033 3.805760 1.344183 12 C 4.116109 2.997936 5.823993 2.421454 1.448272 13 C 4.044526 2.870586 4.881464 1.406266 2.498597 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699054 3.806310 5.596185 2.956829 5.055584 16 C 1.735330 4.215988 7.167043 2.941138 4.273320 17 C 1.718774 6.327723 9.534454 4.992162 5.946706 18 C 2.540405 6.336001 8.794917 4.090506 5.348072 19 C 8.188604 11.554293 12.281309 7.987465 9.144383 20 C 3.985330 7.619288 9.498261 4.765176 6.046812 21 C 4.700653 8.699070 10.847708 6.081537 7.032013 22 C 6.073184 9.922669 11.647352 6.966499 7.934441 23 C 6.759169 10.192562 11.235760 6.770734 7.977291 24 C 6.291675 9.293663 9.939437 5.618951 7.123226 25 C 4.977412 7.977890 8.999257 4.484622 6.108670 26 C 5.271430 2.370688 3.620219 2.358993 3.017030 27 C 6.426982 3.619180 2.345856 2.652221 3.658908 28 C 7.589227 4.071283 1.345338 4.035161 4.672501 29 C 7.832709 3.614266 2.349193 4.946106 5.145498 30 C 6.919364 2.344028 3.605184 4.795350 4.708692 31 C 5.605984 1.357526 4.059273 3.681915 3.680171 32 H 8.027215 6.925420 6.840165 4.788864 3.125869 33 H 6.817620 3.433983 5.039778 4.293910 2.133865 34 H 4.129602 4.774444 5.744027 0.976566 3.221743 35 H 2.845340 2.276341 6.218723 3.354444 4.120132 36 H 2.454348 7.240267 10.612939 6.055111 6.874781 37 H 4.424468 8.703801 11.370059 6.580972 7.283204 38 H 6.770436 10.780652 12.692961 7.986092 8.780131 39 H 7.115401 9.737006 9.783810 5.805832 7.448784 40 H 4.918652 7.365348 7.994585 3.638730 5.615833 41 H 6.570627 4.507643 2.585363 2.258269 3.774904 42 H 8.864410 4.503506 2.589255 5.988861 6.112944 43 H 7.354137 2.554271 4.505625 5.761816 5.435905 44 H 4.186261 2.294829 6.136810 3.358537 2.074346 45 H 3.532787 3.821739 6.767375 2.726182 2.042325 46 H 4.196413 4.643688 5.470442 2.617548 5.175025 47 H 3.436245 4.390953 6.571119 3.936942 5.960282 48 H 4.593223 3.475719 4.882345 3.362098 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421712 0.000000 9 N 9.140546 11.220746 7.629017 0.000000 10 C 1.317434 1.358422 5.724893 9.903788 0.000000 11 C 2.200994 1.318668 5.660002 11.303668 2.087024 12 C 2.437581 3.602458 3.365349 10.022218 3.475126 13 C 3.303477 4.415659 2.969721 10.005795 4.296303 14 C 4.612444 5.899014 2.477098 10.046993 5.730594 15 C 5.741403 6.934313 3.180427 10.373509 6.784855 16 C 4.718838 6.436031 1.300248 8.886053 5.988518 17 C 6.051461 8.058608 2.302734 7.749850 7.363967 18 C 5.247957 7.370256 1.381593 6.857718 6.549605 19 C 8.214367 10.353473 6.488914 1.157220 9.063303 20 C 5.621257 7.855850 2.467293 5.384142 6.838746 21 C 6.523849 8.771622 3.729673 4.825820 7.696258 22 C 7.239449 9.484565 4.874557 3.504900 8.302546 23 C 7.161414 9.367063 5.086923 2.591465 8.131488 24 C 6.346308 8.511989 4.253890 3.506461 7.319868 25 C 5.523815 7.717467 2.875531 4.827909 6.632513 26 C 4.034169 4.378973 4.429817 11.345656 4.667257 27 C 4.409642 4.486986 5.192895 11.526334 4.793368 28 C 5.493263 5.065068 6.538875 12.842707 5.642458 29 C 6.183152 5.524651 7.208201 13.923978 6.315785 30 C 5.922264 5.433299 6.683943 13.784520 6.220319 31 C 4.914841 4.879246 5.358008 12.559792 5.444254 32 H 2.098004 2.150684 6.344553 9.601192 1.080948 33 H 3.229866 2.145189 6.157198 12.251869 3.146155 34 H 3.230471 5.010932 1.933013 8.156675 4.366461 35 H 5.091317 6.136740 3.316960 10.938493 6.148906 36 H 6.924950 8.953038 3.344976 7.700965 8.222041 37 H 6.892931 9.094261 4.065646 5.629523 8.089939 38 H 8.066789 10.291221 5.831112 3.485880 9.097263 39 H 6.604214 8.657378 4.894089 3.488859 7.457299 40 H 5.119150 7.208096 2.530721 5.641237 6.205998 41 H 4.201993 4.550507 4.944996 10.729442 4.595767 42 H 7.129331 6.249631 8.280944 14.926805 7.140274 43 H 6.715137 6.103015 7.438730 14.689736 6.986876 44 H 3.263698 3.958503 4.077597 10.951246 4.120687 45 H 2.520375 4.181391 2.755489 9.195456 3.746158 46 H 5.635925 6.957637 3.005711 9.656284 6.662368 47 H 6.638057 7.923505 3.472891 10.549282 7.743681 48 H 6.092839 6.951973 4.187348 11.338542 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799423 2.545197 1.563354 0.000000 15 C 5.895164 3.919048 2.562068 1.535127 0.000000 16 C 5.460384 2.976453 2.526698 1.506846 2.481720 17 C 7.236348 4.808040 4.826090 3.916754 4.665898 18 C 6.680747 4.390958 4.277091 3.673237 4.351180 19 C 10.349757 8.951816 8.927775 8.921266 9.276830 20 C 7.383736 5.363036 5.287829 4.937676 5.488938 21 C 8.362304 6.396942 6.525172 6.143802 6.775064 22 C 9.233765 7.471604 7.589850 7.341023 7.892039 23 C 9.233194 7.660969 7.624630 7.539664 7.941806 24 C 8.356038 6.823512 6.599958 6.600225 6.884447 25 C 7.388630 5.631524 5.348159 5.240418 5.573913 26 C 3.311832 2.515273 1.525467 2.537207 2.998824 27 C 3.728507 3.582607 2.535950 3.621159 3.663567 28 C 4.389207 4.717836 3.805916 4.764108 4.653953 29 C 4.697245 5.075127 4.347948 5.118543 5.094460 30 C 4.367901 4.385604 3.844191 4.417132 4.637186 31 C 3.678111 3.103679 2.557357 3.122478 3.617057 32 H 3.130481 4.461633 5.222119 6.633791 7.634833 33 H 1.080397 2.862559 3.591021 4.876495 5.919301 34 H 4.378169 2.658182 1.930824 2.489939 3.086003 35 H 4.917048 2.740300 2.164063 1.091867 2.153752 36 H 8.159783 5.769115 5.885546 4.952576 5.662551 37 H 8.604634 6.548558 6.813267 6.306129 7.047893 38 H 10.066964 8.330098 8.549220 8.270341 8.869596 39 H 8.604182 7.280098 6.942026 7.076630 7.227365 40 H 6.845681 5.148802 4.635741 4.618394 4.802849 41 H 4.016014 3.827846 2.732284 3.865170 3.817038 42 H 5.527474 6.121991 5.430737 6.168617 6.057670 43 H 5.013233 5.061999 4.689609 5.088482 5.348188 44 H 2.725997 1.089814 2.184533 2.816713 4.228146 45 H 3.299218 1.089354 2.176917 2.735601 4.181210 46 H 6.069627 4.220291 2.781828 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091934 48 H 5.883325 4.245126 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295910 6.771168 27 C 4.878296 7.245452 6.566109 10.540951 7.384107 28 C 6.127902 8.532495 7.914710 11.877405 8.761555 29 C 6.575930 8.988852 8.556219 12.919439 9.553525 30 C 5.869398 8.216845 7.963503 12.729700 9.095428 31 C 4.530377 6.859201 6.612006 11.484816 7.766192 32 H 6.772562 7.962729 7.060501 8.854802 7.138083 33 H 5.741494 7.651104 7.229806 11.268229 8.081979 34 H 2.451169 4.201301 3.186770 7.100564 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204733 6.597069 2.932393 37 H 4.820894 2.742414 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591148 2.147611 41 H 4.901217 7.149264 6.296224 9.786974 6.927985 42 H 7.639254 10.054216 9.631883 13.937847 10.623509 43 H 6.509482 8.771563 8.658745 13.616885 9.865589 44 H 3.391318 5.163535 5.013868 9.865005 6.126694 45 H 2.566224 3.952370 3.545707 8.111443 4.479858 46 H 2.769556 4.794071 4.199603 8.596585 5.102676 47 H 2.685484 4.465469 4.391185 9.443550 5.585744 48 H 3.436835 5.699225 5.407533 10.257524 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075602 9.032094 7.931293 6.723575 27 C 8.708505 9.616680 9.375175 8.161163 7.077487 28 C 10.088634 10.998334 10.734667 9.499881 8.439007 29 C 10.842947 11.851621 11.714370 10.535079 9.393698 30 C 10.318479 11.425883 11.450527 10.366117 9.137301 31 C 8.964461 10.094445 10.178192 9.144782 7.885515 32 H 7.904242 8.342066 8.066682 7.310029 6.814877 33 H 9.087719 10.044244 10.101194 9.207079 8.159286 34 H 5.113548 6.002994 5.845744 4.732421 3.546451 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246079 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271304 9.065233 8.692095 7.425250 6.442465 42 H 11.919793 12.917801 12.752303 11.552658 10.432631 43 H 11.041172 12.200676 12.309055 11.271460 10.010176 44 H 7.081484 8.234129 8.545220 7.775769 6.546551 45 H 5.411429 6.506045 6.802097 6.089268 4.906375 46 H 6.455912 7.444835 7.324663 6.170925 4.939791 47 H 6.780476 7.938247 8.093230 7.130931 5.817638 48 H 7.837402 8.942075 8.944598 7.837218 6.554287 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638035 5.628044 6.451513 7.214094 7.222855 33 H 3.154589 3.663409 4.068307 4.068397 3.605800 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987791 5.044228 4.092299 36 H 7.308901 8.320946 9.602677 10.028797 9.212819 37 H 8.334133 9.147351 10.513022 11.153257 10.504695 38 H 10.051038 10.637754 12.021090 12.844291 12.372098 39 H 8.156038 8.202208 9.488763 10.616709 10.588982 40 H 5.909360 6.146836 7.486501 8.491043 8.327078 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735558 3.982128 4.913691 4.968196 4.034065 45 H 3.460707 4.489025 5.708187 6.127789 5.421317 46 H 3.319651 3.649655 4.729933 5.436233 5.220039 47 H 4.008904 4.725186 5.635942 5.959918 5.408476 48 H 2.672603 3.194836 3.928993 4.239611 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482863 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996798 4.958495 0.000000 35 H 2.825995 7.126516 4.790433 3.490808 0.000000 36 H 7.857976 8.771452 8.579796 5.241506 5.210258 37 H 9.129049 8.364950 9.264306 5.641470 6.806734 38 H 11.025370 9.094130 10.880914 7.025240 8.932640 39 H 9.443118 7.358013 9.480493 5.016874 8.082114 40 H 7.133603 6.455999 7.577521 2.762997 5.631867 41 H 3.363282 5.287719 4.219927 3.180648 4.520111 42 H 3.383830 7.994880 4.832794 6.932983 6.050649 43 H 2.132291 8.009853 4.112022 6.554897 4.560614 44 H 2.795309 5.157569 2.687340 3.642212 2.566842 45 H 4.096931 4.596039 3.788580 2.556629 3.026863 46 H 4.243602 7.405495 6.247126 2.661316 3.059937 47 H 4.431358 8.590077 6.841759 3.892256 2.515896 48 H 3.072642 7.889578 5.747169 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821460 10.108619 7.363615 5.465900 42 H 11.090128 12.235561 13.915622 11.593424 9.509793 43 H 9.718463 11.143422 13.114947 11.547308 9.242502 44 H 6.059222 7.091802 9.038692 8.290293 6.108938 45 H 4.860861 5.513452 7.322387 6.659476 4.598409 46 H 5.801914 6.886822 8.469250 6.397747 4.060305 47 H 5.352691 6.962110 8.866992 7.550230 5.159921 48 H 6.692473 8.111261 9.929698 8.104846 5.718839 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967132 4.508147 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490948 6.390436 6.053678 4.763553 4.408174 47 H 4.893990 6.873573 5.987125 4.914532 4.827102 48 H 3.557208 5.135109 4.549716 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776522352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000008 -0.000023 0.000025 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2976. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2947 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000291 -0.000000106 2 9 0.000000359 0.000000640 0.000000365 3 9 0.000000149 0.000000613 0.000000047 4 8 -0.000000036 -0.000000049 0.000000120 5 7 0.000000300 0.000000360 0.000000192 6 7 0.000000421 -0.000000268 0.000000508 7 7 0.000000292 0.000000131 0.000000511 8 7 -0.000000255 -0.000000123 -0.000000003 9 7 -0.000000520 -0.000001438 -0.000000759 10 6 0.000000324 -0.000000819 0.000000644 11 6 0.000000520 -0.000000165 0.000000624 12 6 0.000000161 -0.000000302 0.000000311 13 6 0.000000196 0.000000721 0.000000064 14 6 -0.000000102 0.000000118 0.000000058 15 6 -0.000000034 0.000000676 -0.000000142 16 6 -0.000000129 0.000000247 -0.000000158 17 6 -0.000000209 -0.000000096 -0.000000260 18 6 -0.000000017 -0.000000210 -0.000000422 19 6 -0.000000319 -0.000001310 -0.000000509 20 6 -0.000000247 -0.000000497 -0.000000168 21 6 -0.000000267 -0.000000636 -0.000000532 22 6 -0.000000057 -0.000001056 -0.000000459 23 6 -0.000000553 -0.000000908 -0.000000487 24 6 -0.000000419 -0.000000767 -0.000000539 25 6 -0.000000249 -0.000000628 -0.000000431 26 6 -0.000000032 0.000000450 0.000000250 27 6 0.000000200 0.000000453 -0.000000037 28 6 0.000000022 0.000000646 0.000000463 29 6 0.000000179 0.000000901 0.000000193 30 6 0.000000368 0.000000881 0.000000309 31 6 0.000000144 0.000000725 0.000000546 32 1 0.000000455 -0.000000481 0.000000491 33 1 0.000000511 0.000000245 0.000000668 34 1 -0.000000025 -0.000000049 -0.000000152 35 1 -0.000000040 0.000000538 0.000000036 36 1 -0.000000098 -0.000000222 -0.000000201 37 1 -0.000000198 -0.000000604 -0.000000279 38 1 -0.000000275 -0.000001070 -0.000000440 39 1 -0.000000422 -0.000000881 -0.000000562 40 1 -0.000000354 -0.000000389 -0.000000412 41 1 -0.000000006 0.000000315 -0.000000011 42 1 0.000000230 0.000001023 0.000000400 43 1 0.000000318 0.000001048 0.000000497 44 1 0.000000300 0.000000272 0.000000342 45 1 0.000000215 0.000000049 0.000000277 46 1 -0.000000306 0.000000378 -0.000000366 47 1 -0.000000302 0.000000566 -0.000000313 48 1 -0.000000141 0.000000681 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000061 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= -4.18D-11 DEPred=-4.97D-11 R= 8.42D-01 Trust test= 8.42D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00290 0.00349 0.00374 0.00787 Eigenvalues --- 0.00981 0.01065 0.01149 0.01464 0.01652 Eigenvalues --- 0.01823 0.01903 0.02011 0.02122 0.02128 Eigenvalues --- 0.02177 0.02190 0.02219 0.02221 0.02232 Eigenvalues --- 0.02235 0.02238 0.02255 0.02262 0.02273 Eigenvalues --- 0.02287 0.02291 0.02296 0.02299 0.02341 Eigenvalues --- 0.02445 0.02504 0.02566 0.03288 0.04436 Eigenvalues --- 0.04665 0.04940 0.05104 0.05415 0.05520 Eigenvalues --- 0.05618 0.05977 0.06664 0.06727 0.07185 Eigenvalues --- 0.07325 0.08468 0.08651 0.09549 0.12653 Eigenvalues --- 0.15043 0.15624 0.15794 0.15931 0.15981 Eigenvalues --- 0.15997 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16022 0.16055 0.16231 0.17349 0.17636 Eigenvalues --- 0.18908 0.19259 0.21022 0.21967 0.22130 Eigenvalues --- 0.22615 0.23020 0.23240 0.23421 0.23733 Eigenvalues --- 0.24119 0.24586 0.24861 0.24971 0.25021 Eigenvalues --- 0.25079 0.25450 0.25683 0.25893 0.26626 Eigenvalues --- 0.27909 0.29213 0.29613 0.30323 0.30971 Eigenvalues --- 0.33070 0.33606 0.33772 0.34538 0.34699 Eigenvalues --- 0.34752 0.34927 0.35025 0.35388 0.35468 Eigenvalues --- 0.35532 0.35571 0.35581 0.35603 0.35626 Eigenvalues --- 0.35898 0.35996 0.36133 0.36259 0.36551 Eigenvalues --- 0.38327 0.40368 0.40405 0.42528 0.42699 Eigenvalues --- 0.43212 0.43580 0.45933 0.46113 0.46464 Eigenvalues --- 0.47134 0.47277 0.47657 0.47861 0.48041 Eigenvalues --- 0.48555 0.49115 0.50255 0.50789 0.52187 Eigenvalues --- 0.52745 0.53300 0.53937 0.55789 0.59936 Eigenvalues --- 0.64728 0.66655 1.29473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.06459017D-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= 2.51346752D-03 Quartic linear search produced a step of -0.19322. Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 -0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84753 R25 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 -0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 -0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 -0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.92300 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 -0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 -0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 0.00000 -0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A56 2.09344 -0.00000 -0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 -0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 -0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 0.00000 2.09480 A60 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 -0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A74 2.13997 0.00000 -0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 -0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 -0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 -0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00000 0.00000 1.25575 D6 -0.85315 0.00000 0.00000 -0.00000 0.00000 -0.85314 D7 -2.95111 -0.00000 0.00000 -0.00000 0.00000 -2.95111 D8 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 0.00000 -0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 -0.00000 0.00000 0.00000 -3.11436 D13 0.03544 0.00000 -0.00000 0.00001 0.00000 0.03544 D14 -1.56807 -0.00000 -0.00000 -0.00000 -0.00000 -1.56807 D15 2.57259 0.00000 -0.00000 -0.00000 -0.00000 2.57259 D16 0.53219 0.00000 -0.00000 0.00000 -0.00000 0.53219 D17 1.54113 -0.00000 0.00000 -0.00001 -0.00001 1.54112 D18 -0.60140 0.00000 0.00000 -0.00001 -0.00001 -0.60140 D19 -2.64179 0.00000 0.00000 -0.00001 -0.00000 -2.64180 D20 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D22 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D23 -3.13553 0.00000 -0.00000 0.00000 -0.00000 -3.13553 D24 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D25 3.13497 0.00000 0.00000 -0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D27 -3.12027 -0.00000 -0.00000 -0.00000 -0.00000 -3.12027 D28 0.01270 0.00000 -0.00000 0.00000 0.00000 0.01270 D29 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D30 0.91733 0.00000 0.00000 -0.00000 -0.00000 0.91732 D31 3.03351 0.00000 0.00000 -0.00000 -0.00000 3.03351 D32 -1.13131 -0.00000 0.00000 -0.00000 -0.00000 -1.13131 D33 3.04471 0.00000 0.00000 -0.00000 -0.00000 3.04471 D34 -1.12229 -0.00000 0.00000 -0.00000 -0.00000 -1.12229 D35 0.99607 -0.00000 0.00000 -0.00000 -0.00000 0.99607 D36 -1.14796 0.00000 0.00000 -0.00000 -0.00000 -1.14796 D37 0.96823 0.00000 0.00000 -0.00000 -0.00000 0.96823 D38 3.08659 -0.00000 0.00000 -0.00000 -0.00000 3.08659 D39 -1.05074 -0.00000 0.00000 -0.00000 0.00000 -1.05074 D40 1.07910 0.00000 0.00000 -0.00000 0.00000 1.07910 D41 -3.13882 -0.00000 0.00000 -0.00000 0.00000 -3.13882 D42 3.12133 -0.00000 0.00000 -0.00000 0.00000 3.12133 D43 -1.03201 -0.00000 0.00000 -0.00000 0.00000 -1.03201 D44 1.03325 -0.00000 0.00000 -0.00000 0.00000 1.03325 D45 1.01147 0.00000 0.00000 -0.00000 0.00000 1.01147 D46 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D47 -1.07661 0.00000 0.00000 -0.00000 0.00000 -1.07661 D48 -0.01202 -0.00000 -0.00000 0.00000 0.00000 -0.01202 D49 -3.13702 -0.00000 -0.00000 0.00000 0.00000 -3.13702 D50 2.06598 0.00000 -0.00000 0.00000 0.00000 2.06599 D51 -1.05902 0.00000 -0.00000 0.00000 0.00000 -1.05902 D52 -2.10801 -0.00000 -0.00000 0.00000 0.00000 -2.10801 D53 1.05017 0.00000 -0.00000 0.00000 0.00000 1.05017 D54 1.00190 -0.00000 0.00000 0.00000 0.00000 1.00190 D55 3.09649 -0.00000 0.00000 0.00000 0.00000 3.09649 D56 -1.09533 -0.00000 0.00000 0.00000 0.00000 -1.09533 D57 -1.14217 0.00000 0.00000 0.00000 0.00000 -1.14217 D58 0.95242 0.00000 0.00000 0.00000 0.00000 0.95242 D59 3.04379 0.00000 0.00000 0.00000 0.00000 3.04379 D60 3.07844 -0.00000 0.00000 0.00000 0.00000 3.07844 D61 -1.11015 -0.00000 0.00000 -0.00000 0.00000 -1.11015 D62 0.98122 -0.00000 0.00000 0.00000 0.00000 0.98122 D63 2.38425 -0.00000 -0.00001 0.00000 -0.00001 2.38424 D64 -0.78818 -0.00000 -0.00001 0.00000 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0.00000 -0.00000 -0.00000 0.00245 D83 0.00765 -0.00000 0.00000 -0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D91 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14081 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 -0.00000 0.00000 0.00000 -0.00405 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 -0.00000 -0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D109 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 -0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.035357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927017 6.670891 2 9 0 -1.997755 10.815093 2.821749 3 9 0 2.359741 9.388040 -0.061915 4 8 0 1.085625 8.421236 4.461232 5 7 0 1.126774 11.192982 5.092107 6 7 0 2.133675 10.914648 5.950884 7 7 0 2.715832 12.606089 4.574908 8 7 0 -0.490484 7.381935 6.489619 9 7 0 3.766031 4.254079 11.994208 10 6 0 3.058706 11.785216 5.601513 11 6 0 1.495595 12.200621 4.282501 12 6 0 -0.102810 10.427995 5.112370 13 6 0 -0.055575 9.191727 4.175585 14 6 0 -1.349483 8.336414 4.371341 15 6 0 -1.363219 7.113829 3.443055 16 6 0 -1.475575 7.878472 5.801366 17 6 0 -2.192674 7.231312 8.033136 18 6 0 -0.873235 7.015047 7.765430 19 6 0 2.984003 4.723208 11.281811 20 6 0 0.122014 6.432875 8.683170 21 6 0 -0.114149 6.374117 10.060770 22 6 0 0.817839 5.812384 10.915237 23 6 0 2.013698 5.303868 10.399540 24 6 0 2.264839 5.364902 9.026421 25 6 0 1.323779 5.925806 8.179834 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174697 9.300936 1.960737 28 6 0 1.276527 9.742009 0.653130 29 6 0 0.310460 10.530605 0.055139 30 6 0 -0.801524 10.887484 0.807237 31 6 0 -0.900506 10.445492 2.113006 32 1 0 4.012337 11.835281 6.108001 33 1 0 0.851227 12.602842 3.514215 34 1 0 0.925571 7.985649 5.320492 35 1 0 -2.207848 8.969392 4.137414 36 1 0 -2.742831 7.006208 8.933922 37 1 0 -1.027331 6.785500 10.475282 38 1 0 0.628406 5.772801 11.981487 39 1 0 3.192721 4.971090 8.628298 40 1 0 1.513368 5.968228 7.114581 41 1 0 1.952441 8.686509 2.392889 42 1 0 0.429440 10.854613 -0.971499 43 1 0 -1.592427 11.502724 0.395399 44 1 0 -0.928567 11.082707 4.834568 45 1 0 -0.245211 10.104486 6.142786 46 1 0 -0.478093 6.499645 3.616348 47 1 0 -2.251516 6.506134 3.627330 48 1 0 -1.372649 7.422600 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476896 3.880723 5.598390 2.842934 0.000000 6 N 5.963120 5.183639 6.207688 3.087810 1.352338 7 N 7.660949 5.338459 5.655330 4.492604 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369513 9 N 9.342946 12.664997 13.178972 9.016402 10.136717 10 C 7.242489 5.851156 6.189461 4.063207 2.083890 11 C 6.630854 4.031995 5.247029 3.805754 1.344183 12 C 4.116101 2.997934 5.823993 2.421454 1.448272 13 C 4.044523 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699060 3.806312 5.596185 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273317 17 C 1.718774 6.327719 9.534454 4.992160 5.946697 18 C 2.540405 6.335998 8.794917 4.090504 5.348068 19 C 8.188604 11.554291 12.281307 7.987462 9.144382 20 C 3.985330 7.619286 9.498260 4.765175 6.046809 21 C 4.700654 8.699062 10.847701 6.081528 7.031996 22 C 6.073185 9.922662 11.647345 6.966491 7.934426 23 C 6.759169 10.192560 11.235758 6.770732 7.977289 24 C 6.291674 9.293667 9.939441 5.618956 7.123239 25 C 4.977412 7.977895 8.999262 4.484629 6.108684 26 C 5.271428 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832707 3.614266 2.349193 4.946107 5.145499 30 C 6.919361 2.344028 3.605184 4.795351 4.708691 31 C 5.605980 1.357526 4.059273 3.681915 3.680170 32 H 8.027203 6.925420 6.840170 4.788861 3.125870 33 H 6.817614 3.433985 5.039769 4.293904 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221743 35 H 2.845340 2.276340 6.218722 3.354444 4.120133 36 H 2.454349 7.240263 10.612938 6.055108 6.874770 37 H 4.424469 8.703787 11.370048 6.580958 7.283175 38 H 6.770438 10.780642 12.692951 7.986081 8.780107 39 H 7.115400 9.737014 9.783820 5.805843 7.448808 40 H 4.918650 7.365358 7.994596 3.638747 5.615862 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112944 43 H 7.354134 2.554271 4.505625 5.761816 5.435905 44 H 4.186254 2.294825 6.136808 3.358537 2.074346 45 H 3.532776 3.821735 6.767376 2.726183 2.042325 46 H 4.196419 4.643690 5.470443 2.617548 5.175024 47 H 3.436255 4.390954 6.571119 3.936942 5.960281 48 H 4.593229 3.475722 4.882344 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421710 0.000000 9 N 9.140543 11.220739 7.629017 0.000000 10 C 1.317434 1.358423 5.724890 9.903781 0.000000 11 C 2.200994 1.318668 5.660001 11.303664 2.087024 12 C 2.437581 3.602458 3.365351 10.022218 3.475125 13 C 3.303477 4.415657 2.969721 10.005793 4.296301 14 C 4.612443 5.899013 2.477097 10.046991 5.730593 15 C 5.741402 6.934310 3.180424 10.373504 6.784852 16 C 4.718834 6.436027 1.300248 8.886053 5.988513 17 C 6.051448 8.058598 2.302734 7.749850 7.363954 18 C 5.247949 7.370250 1.381593 6.857718 6.549596 19 C 8.214364 10.353467 6.488913 1.157220 9.063296 20 C 5.621250 7.855844 2.467293 5.384142 6.838738 21 C 6.523825 8.771599 3.729671 4.825820 7.696232 22 C 7.239428 9.484544 4.874556 3.504900 8.302522 23 C 7.161409 9.367057 5.086922 2.591465 8.131481 24 C 6.346322 8.512000 4.253891 3.506461 7.319880 25 C 5.523830 7.717480 2.875533 4.827909 6.632527 26 C 4.034170 4.378971 4.429816 11.345653 4.667257 27 C 4.409646 4.486983 5.192895 11.526331 4.793369 28 C 5.493267 5.065066 6.538875 12.842704 5.642460 29 C 6.183155 5.524650 7.208201 13.923976 6.315787 30 C 5.922266 5.433299 6.683942 13.784518 6.220320 31 C 4.914842 4.879246 5.358008 12.559790 5.444254 32 H 2.098004 2.150684 6.344550 9.601183 1.080948 33 H 3.229866 2.145189 6.157198 12.251866 3.146155 34 H 3.230471 5.010928 1.933013 8.156672 4.366458 35 H 5.091318 6.136741 3.316961 10.938492 6.148906 36 H 6.924935 8.953026 3.344976 7.700964 8.222026 37 H 6.892894 9.094225 4.065643 5.629524 8.089900 38 H 8.066758 10.291189 5.831110 3.485881 9.097228 39 H 6.604242 8.657402 4.894091 3.488859 7.457326 40 H 5.119183 7.208124 2.530724 5.641237 6.206029 41 H 4.201997 4.550503 4.944996 10.729439 4.595768 42 H 7.129334 6.249631 8.280944 14.926803 7.140277 43 H 6.715138 6.103016 7.438729 14.689734 6.986878 44 H 3.263698 3.958505 4.077600 10.951248 4.120688 45 H 2.520374 4.181391 2.755492 9.195458 3.746158 46 H 5.635924 6.957633 3.005707 9.656277 6.662364 47 H 6.638056 7.923502 3.472889 10.549278 7.743679 48 H 6.092838 6.951971 4.187345 11.338537 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562068 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481720 17 C 7.236340 4.808033 4.826087 3.916754 4.665901 18 C 6.680743 4.390956 4.277089 3.673236 4.351179 19 C 10.349754 8.951816 8.927774 8.921264 9.276826 20 C 7.383733 5.363035 5.287828 4.937675 5.488936 21 C 8.362285 6.396930 6.525164 6.143799 6.775064 22 C 9.233748 7.471594 7.589843 7.341021 7.892038 23 C 9.233190 7.660969 7.624628 7.539663 7.941802 24 C 8.356049 6.823523 6.599963 6.600225 6.884440 25 C 7.388642 5.631536 5.348165 5.240418 5.573906 26 C 3.311830 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582607 2.535950 3.621159 3.663566 28 C 4.389202 4.717836 3.805916 4.764108 4.653953 29 C 4.697243 5.075126 4.347948 5.118543 5.094461 30 C 4.367899 4.385602 3.844190 4.417132 4.637188 31 C 3.678109 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633790 7.634831 33 H 1.080397 2.862560 3.591018 4.876495 5.919299 34 H 4.378166 2.658183 1.930825 2.489939 3.086000 35 H 4.917050 2.740300 2.164063 1.091867 2.153751 36 H 8.159773 5.769107 5.885543 4.952577 5.662555 37 H 8.604605 6.548536 6.813253 6.306125 7.047895 38 H 10.066939 8.330082 8.549210 8.270337 8.869597 39 H 8.604203 7.280117 6.942036 7.076632 7.227356 40 H 6.845708 5.148825 4.635755 4.618397 4.802838 41 H 4.016009 3.827847 2.732284 3.865170 3.817037 42 H 5.527471 6.121990 5.430737 6.168617 6.057671 43 H 5.013233 5.061997 4.689608 5.088482 5.348191 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735601 4.181210 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712034 3.512143 2.171897 1.091935 48 H 5.883322 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295908 6.771166 27 C 4.878296 7.245450 6.566107 10.540949 7.384106 28 C 6.127901 8.532493 7.914709 11.877403 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612004 11.484814 7.766190 32 H 6.772557 7.962715 7.060491 8.854793 7.138074 33 H 5.741493 7.651099 7.229803 11.268227 8.081977 34 H 2.451168 4.201299 3.186768 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859626 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509481 8.771560 8.658743 13.616883 9.865588 44 H 3.391318 5.163530 5.013868 9.865008 6.126695 45 H 2.566223 3.952362 3.545705 8.111446 4.479859 46 H 2.769556 4.794073 4.199602 8.596579 5.102673 47 H 2.685485 4.465475 4.391186 9.443546 5.585743 48 H 3.436835 5.699228 5.407532 10.257518 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075595 9.032092 7.931298 6.723581 27 C 8.708497 9.616673 9.375173 8.161167 7.077493 28 C 10.088626 10.998327 10.734665 9.499885 8.439012 29 C 10.842939 11.851614 11.714369 10.535083 9.393703 30 C 10.318471 11.425876 11.450525 10.366121 9.137306 31 C 8.964453 10.094438 10.178190 9.144786 7.885520 32 H 7.904213 8.342039 8.066673 7.310042 6.814891 33 H 9.087704 10.044231 10.101192 9.207089 8.159297 34 H 5.113540 6.002987 5.845742 4.732426 3.546458 35 H 6.797439 8.066001 8.394745 7.543187 6.170654 36 H 2.929043 4.246081 5.260283 5.270598 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271297 9.065226 8.692093 7.425255 6.442471 42 H 11.919786 12.917795 12.752301 11.552663 10.432636 43 H 11.041164 12.200670 12.309053 11.271463 10.010180 44 H 7.081475 8.234122 8.545222 7.775780 6.546564 45 H 5.411417 6.506036 6.802100 6.089282 4.906390 46 H 6.455911 7.444834 7.324657 6.170916 4.939782 47 H 6.780480 7.938250 8.093227 7.130922 5.817629 48 H 7.837402 8.942073 8.944593 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628046 6.451516 7.214098 7.222857 33 H 3.154584 3.663401 4.068298 4.068390 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028796 9.212817 37 H 8.334120 9.147339 10.513010 11.153245 10.504682 38 H 10.051028 10.637744 12.021080 12.844281 12.372087 39 H 8.156048 8.202217 9.488772 10.616718 10.588991 40 H 5.909372 6.146849 7.486513 8.491054 8.327088 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913688 4.968193 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319653 3.649657 4.729935 5.436236 5.220043 47 H 4.008904 4.725186 5.635942 5.959918 5.408477 48 H 2.672603 3.194835 3.928992 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996795 4.958492 0.000000 35 H 2.825994 7.126516 4.790436 3.490808 0.000000 36 H 7.857973 8.771435 8.579790 5.241503 5.210258 37 H 9.129036 8.364907 9.264281 5.641457 6.806730 38 H 11.025359 9.094091 10.880892 7.025230 8.932638 39 H 9.443127 7.358043 9.480512 5.016884 8.082117 40 H 7.133614 6.456033 7.577544 2.763014 5.631870 41 H 3.363282 5.287721 4.219918 3.180649 4.520110 42 H 3.383830 7.994884 4.832787 6.932983 6.050648 43 H 2.132291 8.009855 4.112020 6.554897 4.560613 44 H 2.795305 5.157570 2.687342 3.642213 2.566843 45 H 4.096929 4.596038 3.788581 2.556632 3.026863 46 H 4.243605 7.405491 6.247123 2.661313 3.059937 47 H 4.431359 8.590074 6.841758 3.892254 2.515896 48 H 3.072644 7.889575 5.747167 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821448 10.108609 7.363625 5.465914 42 H 11.090126 12.235549 13.915612 11.593433 9.509803 43 H 9.718460 11.143409 13.114936 11.547317 9.242511 44 H 6.059216 7.091784 9.038679 8.290312 6.108960 45 H 4.860851 5.513429 7.322372 6.659498 4.598436 46 H 5.801917 6.886824 8.469250 6.397735 4.060290 47 H 5.352699 6.962120 8.866999 7.550216 5.159904 48 H 6.692478 8.111263 9.929698 8.104837 5.718829 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490949 6.390439 6.053681 4.763554 4.408174 47 H 4.893989 6.873574 5.987127 4.914533 4.827102 48 H 3.557205 5.135110 4.549719 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780360059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000007 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000166 -0.000000068 2 9 0.000000261 0.000000706 0.000000373 3 9 0.000000064 0.000000642 0.000000129 4 8 -0.000000034 0.000000085 -0.000000042 5 7 0.000000261 -0.000000139 0.000000345 6 7 0.000000385 -0.000000301 0.000000454 7 7 0.000000458 -0.000000245 0.000000671 8 7 -0.000000064 -0.000000035 -0.000000205 9 7 -0.000000564 -0.000001417 -0.000000775 10 6 0.000000358 -0.000000300 0.000000426 11 6 0.000000587 0.000000246 0.000000654 12 6 0.000000171 0.000000029 0.000000314 13 6 0.000000129 0.000000275 0.000000117 14 6 -0.000000044 0.000000307 0.000000028 15 6 -0.000000145 0.000000575 -0.000000184 16 6 -0.000000199 0.000000253 -0.000000160 17 6 -0.000000230 -0.000000099 -0.000000197 18 6 -0.000000196 -0.000000245 -0.000000194 19 6 -0.000000202 -0.000001381 -0.000000433 20 6 -0.000000218 -0.000000504 -0.000000276 21 6 -0.000000251 -0.000000674 -0.000000374 22 6 -0.000000390 -0.000000942 -0.000000434 23 6 -0.000000440 -0.000000958 -0.000000579 24 6 -0.000000321 -0.000000755 -0.000000595 25 6 -0.000000308 -0.000000545 -0.000000437 26 6 0.000000101 0.000000493 0.000000195 27 6 0.000000102 0.000000453 0.000000080 28 6 0.000000119 0.000000647 0.000000197 29 6 0.000000197 0.000000876 0.000000326 30 6 0.000000282 0.000000880 0.000000375 31 6 0.000000194 0.000000707 0.000000311 32 1 0.000000378 -0.000000561 0.000000485 33 1 0.000000447 0.000000242 0.000000638 34 1 -0.000000074 -0.000000067 -0.000000072 35 1 0.000000040 0.000000507 0.000000065 36 1 -0.000000146 -0.000000210 -0.000000237 37 1 -0.000000202 -0.000000693 -0.000000283 38 1 -0.000000309 -0.000001142 -0.000000431 39 1 -0.000000374 -0.000000816 -0.000000570 40 1 -0.000000284 -0.000000357 -0.000000429 41 1 0.000000002 0.000000289 0.000000021 42 1 0.000000246 0.000001018 0.000000379 43 1 0.000000337 0.000001051 0.000000493 44 1 0.000000300 0.000000264 0.000000409 45 1 0.000000207 -0.000000014 0.000000295 46 1 -0.000000259 0.000000385 -0.000000326 47 1 -0.000000262 0.000000603 -0.000000313 48 1 -0.000000149 0.000000701 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000073 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 DE= -1.82D-12 DEPred=-8.04D-12 R= 2.26D-01 Trust test= 2.26D-01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00292 0.00315 0.00400 0.00799 Eigenvalues --- 0.00971 0.01017 0.01155 0.01537 0.01656 Eigenvalues --- 0.01823 0.01905 0.02020 0.02122 0.02127 Eigenvalues --- 0.02177 0.02191 0.02219 0.02223 0.02232 Eigenvalues --- 0.02235 0.02237 0.02256 0.02262 0.02272 Eigenvalues --- 0.02283 0.02290 0.02299 0.02333 0.02350 Eigenvalues --- 0.02464 0.02509 0.02577 0.03304 0.04395 Eigenvalues --- 0.04664 0.05035 0.05120 0.05461 0.05518 Eigenvalues --- 0.05620 0.05993 0.06611 0.06683 0.07160 Eigenvalues --- 0.08056 0.08461 0.08673 0.09576 0.12612 Eigenvalues --- 0.14982 0.15290 0.15815 0.15937 0.15985 Eigenvalues --- 0.15998 0.16001 0.16002 0.16008 0.16012 Eigenvalues --- 0.16027 0.16059 0.16251 0.17337 0.17800 Eigenvalues --- 0.18915 0.19203 0.20698 0.21658 0.22010 Eigenvalues --- 0.22430 0.23018 0.23368 0.23430 0.23759 Eigenvalues --- 0.24115 0.24541 0.24826 0.24970 0.25015 Eigenvalues --- 0.25078 0.25387 0.25710 0.25926 0.26558 Eigenvalues --- 0.28131 0.29288 0.29631 0.30304 0.31453 Eigenvalues --- 0.33075 0.33708 0.33810 0.34572 0.34701 Eigenvalues --- 0.34786 0.34945 0.35012 0.35327 0.35479 Eigenvalues --- 0.35533 0.35566 0.35581 0.35598 0.35649 Eigenvalues --- 0.35914 0.36028 0.36109 0.36270 0.36433 Eigenvalues --- 0.38493 0.40452 0.40640 0.42522 0.42692 Eigenvalues --- 0.43110 0.43571 0.45540 0.46110 0.46456 Eigenvalues --- 0.47083 0.47265 0.47678 0.47774 0.47966 Eigenvalues --- 0.48572 0.48822 0.50144 0.50995 0.52190 Eigenvalues --- 0.52729 0.53172 0.53935 0.55747 0.59819 Eigenvalues --- 0.64453 0.66707 1.29625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.31155128D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37362 0.62638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 0.00000 2.84753 R25 2.06333 0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A5 2.26183 0.00000 -0.00000 0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 -0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 -0.00000 0.00000 -0.00000 1.86892 A24 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.92301 0.00000 -0.00000 0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 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0.00004 D116 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13839 0.00000 -0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.749437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927015 6.670890 2 9 0 -1.997752 10.815097 2.821752 3 9 0 2.359736 9.388035 -0.061918 4 8 0 1.085624 8.421233 4.461231 5 7 0 1.126779 11.192981 5.092104 6 7 0 2.133685 10.914643 5.950873 7 7 0 2.715833 12.606091 4.574901 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766029 4.254083 11.994212 10 6 0 3.058714 11.785214 5.601500 11 6 0 1.495595 12.200624 4.282500 12 6 0 -0.102805 10.427994 5.112371 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349483 8.336416 4.371342 15 6 0 -1.363222 7.113831 3.443057 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192676 7.231309 8.033135 18 6 0 -0.873236 7.015046 7.765431 19 6 0 2.984002 4.723210 11.281815 20 6 0 0.122012 6.432875 8.683172 21 6 0 -0.114159 6.374100 10.060770 22 6 0 0.817829 5.812368 10.915237 23 6 0 2.013697 5.303870 10.399543 24 6 0 2.264847 5.364920 9.026426 25 6 0 1.323786 5.925822 8.179839 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174695 9.300933 1.960736 28 6 0 1.276525 9.742006 0.653128 29 6 0 0.310458 10.530604 0.055139 30 6 0 -0.801523 10.887486 0.807239 31 6 0 -0.900505 10.445494 2.113007 32 1 0 4.012348 11.835277 6.107983 33 1 0 0.851221 12.602848 3.514219 34 1 0 0.925571 7.985647 5.320491 35 1 0 -2.207847 8.969396 4.137416 36 1 0 -2.742835 7.006204 8.933921 37 1 0 -1.027348 6.785469 10.475280 38 1 0 0.628389 5.772772 11.981485 39 1 0 3.192735 4.971121 8.628306 40 1 0 1.513382 5.968257 7.114588 41 1 0 1.952439 8.686504 2.392886 42 1 0 0.429437 10.854612 -0.971499 43 1 0 -1.592426 11.502728 0.395402 44 1 0 -0.928562 11.082706 4.834572 45 1 0 -0.245202 10.104485 6.142787 46 1 0 -0.478098 6.499645 3.616349 47 1 0 -2.251520 6.506138 3.627332 48 1 0 -1.372653 7.422602 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476903 3.880720 5.598389 2.842935 0.000000 6 N 5.963130 5.183636 6.207680 3.087809 1.352338 7 N 7.660955 5.338453 5.655332 4.492609 2.188486 8 N 2.551573 5.245161 7.420974 2.771032 4.369514 9 N 9.342946 12.664996 13.178976 9.016403 10.136718 10 C 7.242498 5.851152 6.189455 4.063209 2.083890 11 C 6.630858 4.031990 5.247034 3.805761 1.344183 12 C 4.116106 2.997934 5.823993 2.421454 1.448272 13 C 4.044525 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806313 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273319 17 C 1.718774 6.327721 9.534454 4.992161 5.946704 18 C 2.540405 6.335999 8.794918 4.090506 5.348072 19 C 8.188604 11.554290 12.281310 7.987464 9.144382 20 C 3.985330 7.619286 9.498262 4.765176 6.046812 21 C 4.700653 8.699066 10.847708 6.081535 7.032011 22 C 6.073184 9.922666 11.647352 6.966497 7.934439 23 C 6.759169 10.192560 11.235761 6.770733 7.977291 24 C 6.291675 9.293662 9.939439 5.618952 7.123228 25 C 4.977413 7.977890 8.999260 4.484623 6.108672 26 C 5.271429 2.370688 3.620220 2.358994 3.017029 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832707 3.614266 2.349193 4.946107 5.145497 30 C 6.919362 2.344028 3.605184 4.795351 4.708689 31 C 5.605981 1.357526 4.059273 3.681915 3.680168 32 H 8.027213 6.925415 6.840160 4.788862 3.125869 33 H 6.817615 3.433979 5.039782 4.293912 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221745 35 H 2.845340 2.276341 6.218721 3.354444 4.120133 36 H 2.454348 7.240264 10.612939 6.055111 6.874778 37 H 4.424468 8.703796 11.370058 6.580970 7.283200 38 H 6.770437 10.780648 12.692961 7.986090 8.780127 39 H 7.115402 9.737006 9.783814 5.805834 7.448788 40 H 4.918652 7.365349 7.994588 3.638732 5.615838 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112942 43 H 7.354135 2.554271 4.505625 5.761816 5.435902 44 H 4.186256 2.294826 6.136810 3.358537 2.074346 45 H 3.532784 3.821737 6.767376 2.726182 2.042325 46 H 4.196416 4.643691 5.470443 2.617547 5.175025 47 H 3.436250 4.390955 6.571117 3.936941 5.960281 48 H 4.593226 3.475723 4.882342 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421714 0.000000 9 N 9.140545 11.220746 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903787 0.000000 11 C 2.200994 1.318668 5.660003 11.303667 2.087024 12 C 2.437581 3.602458 3.365349 10.022215 3.475125 13 C 3.303475 4.415658 2.969721 10.005793 4.296301 14 C 4.612444 5.899013 2.477098 10.046992 5.730593 15 C 5.741400 6.934312 3.180425 10.373507 6.784852 16 C 4.718838 6.436030 1.300248 8.886053 5.988517 17 C 6.051460 8.058606 2.302734 7.749850 7.363966 18 C 5.247957 7.370257 1.381593 6.857718 6.549605 19 C 8.214366 10.353473 6.488914 1.157220 9.063302 20 C 5.621257 7.855851 2.467293 5.384142 6.838746 21 C 6.523847 8.771620 3.729673 4.825820 7.696256 22 C 7.239447 9.484563 4.874557 3.504900 8.302545 23 C 7.161413 9.367064 5.086923 2.591465 8.131488 24 C 6.346310 8.511992 4.253890 3.506461 7.319871 25 C 5.523817 7.717471 2.875532 4.827910 6.632517 26 C 4.034165 4.378971 4.429817 11.345654 4.667253 27 C 4.409639 4.486985 5.192896 11.526333 4.793365 28 C 5.493260 5.065066 6.538875 12.842707 5.642454 29 C 6.183148 5.524647 7.208201 13.923978 6.315780 30 C 5.922260 5.433294 6.683942 13.784519 6.220313 31 C 4.914837 4.879242 5.358008 12.559790 5.444249 32 H 2.098004 2.150684 6.344555 9.601191 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230471 5.010933 1.933013 8.156674 4.366460 35 H 5.091318 6.136740 3.316961 10.938493 6.148906 36 H 6.924949 8.953036 3.344976 7.700965 8.222039 37 H 6.892928 9.094257 4.065646 5.629524 8.089936 38 H 8.066786 10.291217 5.831112 3.485881 9.097260 39 H 6.604217 8.657383 4.894089 3.488859 7.457303 40 H 5.119154 7.208102 2.530721 5.641237 6.206003 41 H 4.201991 4.550508 4.944997 10.729442 4.595765 42 H 7.129327 6.249627 8.280944 14.926805 7.140269 43 H 6.715133 6.103009 7.438729 14.689734 6.986870 44 H 3.263699 3.958503 4.077596 10.951244 4.120688 45 H 2.520376 4.181391 2.755490 9.195453 3.746159 46 H 5.635923 6.957636 3.005709 9.656281 6.662365 47 H 6.638056 7.923504 3.472891 10.549282 7.743679 48 H 6.092835 6.951971 4.187346 11.338540 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481720 17 C 7.236345 4.808037 4.826089 3.916754 4.665899 18 C 6.680747 4.390957 4.277090 3.673236 4.351179 19 C 10.349757 8.951814 8.927774 8.921265 9.276829 20 C 7.383737 5.363034 5.287829 4.937675 5.488937 21 C 8.362301 6.396939 6.525170 6.143801 6.775064 22 C 9.233762 7.471601 7.589848 7.341023 7.892038 23 C 9.233193 7.660967 7.624629 7.539663 7.941804 24 C 8.356041 6.823512 6.599958 6.600225 6.884445 25 C 7.388633 5.631525 5.348159 5.240417 5.573911 26 C 3.311831 2.515273 1.525467 2.537207 2.998825 27 C 3.728508 3.582608 2.535950 3.621159 3.663566 28 C 4.389206 4.717836 3.805916 4.764107 4.653952 29 C 4.697243 5.075127 4.347948 5.118542 5.094460 30 C 4.367897 4.385602 3.844191 4.417132 4.637188 31 C 3.678107 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633790 7.634830 33 H 1.080397 2.862559 3.591022 4.876495 5.919301 34 H 4.378171 2.658182 1.930824 2.489939 3.086000 35 H 4.917049 2.740301 2.164063 1.091867 2.153751 36 H 8.159779 5.769111 5.885545 4.952577 5.662553 37 H 8.604630 6.548553 6.813264 6.306129 7.047893 38 H 10.066960 8.330094 8.549218 8.270340 8.869595 39 H 8.604186 7.280099 6.942027 7.076630 7.227362 40 H 6.845687 5.148804 4.635742 4.618394 4.802846 41 H 4.016016 3.827847 2.732284 3.865170 3.817036 42 H 5.527472 6.121990 5.430737 6.168616 6.057671 43 H 5.013229 5.061998 4.689609 5.088482 5.348191 44 H 2.725997 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069627 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295909 6.771167 27 C 4.878296 7.245451 6.566109 10.540951 7.384107 28 C 6.127901 8.532494 7.914710 11.877406 8.761555 29 C 6.575930 8.988851 8.556219 12.919439 9.553525 30 C 5.869398 8.216843 7.963502 12.729699 9.095427 31 C 4.530376 6.859199 6.612005 11.484814 7.766191 32 H 6.772562 7.962729 7.060502 8.854802 7.138085 33 H 5.741493 7.651101 7.229805 11.268229 8.081979 34 H 2.451169 4.201301 3.186770 7.100564 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786975 6.927987 42 H 7.639254 10.054215 9.631883 13.937847 10.623509 43 H 6.509481 8.771561 8.658744 13.616884 9.865588 44 H 3.391316 5.163531 5.013866 9.865003 6.126692 45 H 2.566225 3.952367 3.545706 8.111441 4.479857 46 H 2.769555 4.794071 4.199602 8.596582 5.102674 47 H 2.685485 4.465472 4.391186 9.443550 5.585744 48 H 3.436835 5.699226 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075601 9.032093 7.931293 6.723576 27 C 8.708504 9.616680 9.375175 8.161164 7.077489 28 C 10.088633 10.998333 10.734668 9.499883 8.439009 29 C 10.842945 11.851620 11.714370 10.535080 9.393700 30 C 10.318476 11.425881 11.450526 10.366117 9.137302 31 C 8.964459 10.094443 10.178190 9.144782 7.885515 32 H 7.904241 8.342066 8.066683 7.310033 6.814881 33 H 9.087716 10.044242 10.101194 9.207082 8.159289 34 H 5.113547 6.002993 5.845743 4.732422 3.546452 35 H 6.797441 8.066002 8.394746 7.543185 6.170652 36 H 2.929040 4.246079 5.260284 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271304 9.065233 8.692096 7.425252 6.442468 42 H 11.919792 12.917800 12.752303 11.552660 10.432633 43 H 11.041169 12.200674 12.309054 11.271460 10.010176 44 H 7.081480 8.234126 8.545218 7.775768 6.546551 45 H 5.411426 6.506041 6.802095 6.089268 4.906376 46 H 6.455910 7.444833 7.324660 6.170922 4.939788 47 H 6.780477 7.938248 8.093230 7.130930 5.817637 48 H 7.837401 8.942074 8.944596 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628039 6.451507 7.214088 7.222849 33 H 3.154590 3.663412 4.068310 4.068397 3.605798 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092298 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334131 9.147350 10.513020 11.153255 10.504692 38 H 10.051036 10.637753 12.021089 12.844290 12.372095 39 H 8.156040 8.202210 9.488765 10.616711 10.588983 40 H 5.909362 6.146839 7.486504 8.491045 8.327079 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913691 4.968195 4.034063 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319653 3.649657 4.729934 5.436236 5.220043 47 H 4.008904 4.725185 5.635941 5.959917 5.408477 48 H 2.672602 3.194833 3.928991 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482858 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996797 4.958497 0.000000 35 H 2.825994 7.126516 4.790434 3.490808 0.000000 36 H 7.857974 8.771451 8.579792 5.241506 5.210258 37 H 9.129046 8.364949 9.264301 5.641468 6.806734 38 H 11.025367 9.094128 10.880909 7.025238 8.932640 39 H 9.443119 7.358018 9.480497 5.016875 8.082115 40 H 7.133604 6.456005 7.577526 2.762999 5.631867 41 H 3.363282 5.287715 4.219931 3.180649 4.520110 42 H 3.383830 7.994874 4.832794 6.932983 6.050647 43 H 2.132291 8.009847 4.112019 6.554897 4.560613 44 H 2.795307 5.157570 2.687339 3.642212 2.566842 45 H 4.096930 4.596040 3.788579 2.556630 3.026866 46 H 4.243606 7.405491 6.247128 2.661313 3.059937 47 H 4.431359 8.590075 6.841759 3.892254 2.515895 48 H 3.072645 7.889572 5.747170 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821459 10.108619 7.363618 5.465904 42 H 11.090126 12.235559 13.915620 11.593427 9.509795 43 H 9.718460 11.143418 13.114943 11.547309 9.242503 44 H 6.059218 7.091797 9.038687 8.290294 6.108940 45 H 4.860858 5.513448 7.322383 6.659477 4.598412 46 H 5.801914 6.886821 8.469248 6.397743 4.060300 47 H 5.352695 6.962113 8.866994 7.550228 5.159918 48 H 6.692475 8.111261 9.929697 8.104842 5.718835 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967131 4.508144 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490948 6.390439 6.053682 4.763553 4.408174 47 H 4.893988 6.873573 5.987126 4.914532 4.827103 48 H 3.557203 5.135109 4.549719 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778839535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000199 -0.000000079 2 9 0.000000282 0.000000685 0.000000367 3 9 0.000000085 0.000000649 0.000000120 4 8 -0.000000012 0.000000068 0.000000004 5 7 0.000000290 -0.000000064 0.000000312 6 7 0.000000284 -0.000000134 0.000000450 7 7 0.000000512 -0.000000186 0.000000589 8 7 -0.000000087 -0.000000091 -0.000000171 9 7 -0.000000485 -0.000001458 -0.000000720 10 6 0.000000417 -0.000000425 0.000000567 11 6 0.000000460 0.000000059 0.000000658 12 6 0.000000227 0.000000008 0.000000291 13 6 0.000000100 0.000000344 0.000000079 14 6 -0.000000055 0.000000306 0.000000011 15 6 -0.000000156 0.000000571 -0.000000181 16 6 -0.000000191 0.000000203 -0.000000128 17 6 -0.000000239 -0.000000073 -0.000000185 18 6 -0.000000135 -0.000000208 -0.000000308 19 6 -0.000000450 -0.000001242 -0.000000640 20 6 -0.000000233 -0.000000508 -0.000000244 21 6 -0.000000238 -0.000000620 -0.000000377 22 6 -0.000000180 -0.000000935 -0.000000457 23 6 -0.000000390 -0.000000993 -0.000000496 24 6 -0.000000392 -0.000000849 -0.000000490 25 6 -0.000000287 -0.000000623 -0.000000438 26 6 0.000000075 0.000000478 0.000000188 27 6 0.000000096 0.000000462 0.000000091 28 6 0.000000115 0.000000637 0.000000250 29 6 0.000000198 0.000000891 0.000000300 30 6 0.000000280 0.000000872 0.000000369 31 6 0.000000190 0.000000687 0.000000375 32 1 0.000000401 -0.000000526 0.000000501 33 1 0.000000474 0.000000240 0.000000618 34 1 -0.000000041 -0.000000072 -0.000000077 35 1 0.000000032 0.000000517 0.000000071 36 1 -0.000000139 -0.000000197 -0.000000223 37 1 -0.000000168 -0.000000602 -0.000000275 38 1 -0.000000280 -0.000001050 -0.000000439 39 1 -0.000000434 -0.000000888 -0.000000586 40 1 -0.000000330 -0.000000429 -0.000000439 41 1 0.000000004 0.000000304 0.000000016 42 1 0.000000245 0.000001024 0.000000378 43 1 0.000000328 0.000001047 0.000000489 44 1 0.000000294 0.000000275 0.000000397 45 1 0.000000202 -0.000000033 0.000000277 46 1 -0.000000262 0.000000386 -0.000000331 47 1 -0.000000260 0.000000599 -0.000000313 48 1 -0.000000147 0.000000697 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000064 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= -4.55D-12 DEPred=-1.75D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00283 0.00338 0.00419 0.00779 Eigenvalues --- 0.00964 0.01097 0.01195 0.01498 0.01644 Eigenvalues --- 0.01823 0.01907 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02191 0.02219 0.02222 0.02232 Eigenvalues --- 0.02236 0.02238 0.02254 0.02262 0.02272 Eigenvalues --- 0.02291 0.02297 0.02303 0.02321 0.02364 Eigenvalues --- 0.02448 0.02507 0.02573 0.03297 0.04460 Eigenvalues --- 0.04654 0.04955 0.05119 0.05405 0.05515 Eigenvalues --- 0.05609 0.05986 0.06632 0.06838 0.06928 Eigenvalues --- 0.07399 0.08460 0.08618 0.09542 0.12694 Eigenvalues --- 0.14902 0.15679 0.15835 0.15932 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16026 0.16071 0.16156 0.17312 0.17497 Eigenvalues --- 0.18872 0.19320 0.21139 0.21990 0.22199 Eigenvalues --- 0.22989 0.23145 0.23300 0.23441 0.23734 Eigenvalues --- 0.24160 0.24621 0.24936 0.24964 0.25040 Eigenvalues --- 0.25095 0.25650 0.25793 0.25965 0.26799 Eigenvalues --- 0.28086 0.29280 0.29589 0.30321 0.30816 Eigenvalues --- 0.33080 0.33716 0.33822 0.34542 0.34688 Eigenvalues --- 0.34749 0.34956 0.35060 0.35478 0.35507 Eigenvalues --- 0.35538 0.35554 0.35578 0.35609 0.35646 Eigenvalues --- 0.35914 0.36034 0.36191 0.36259 0.36852 Eigenvalues --- 0.38289 0.40326 0.40529 0.42551 0.42761 Eigenvalues --- 0.43332 0.43764 0.46111 0.46359 0.46544 Eigenvalues --- 0.47108 0.47288 0.47652 0.47892 0.48060 Eigenvalues --- 0.48562 0.49230 0.50193 0.51030 0.52268 Eigenvalues --- 0.52764 0.53647 0.53921 0.55933 0.60081 Eigenvalues --- 0.64771 0.66488 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.12428600D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47656 0.52344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.820329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927012 6.670890 2 9 0 -1.997754 10.815096 2.821750 3 9 0 2.359738 9.388036 -0.061917 4 8 0 1.085624 8.421236 4.461232 5 7 0 1.126777 11.192982 5.092106 6 7 0 2.133678 10.914648 5.950883 7 7 0 2.715838 12.606085 4.574903 8 7 0 -0.490484 7.381939 6.489621 9 7 0 3.766031 4.254081 11.994209 10 6 0 3.058711 11.785214 5.601509 11 6 0 1.495600 12.200619 4.282498 12 6 0 -0.102808 10.427997 5.112370 13 6 0 -0.055575 9.191728 4.175585 14 6 0 -1.349484 8.336417 4.371343 15 6 0 -1.363222 7.113832 3.443057 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192676 7.231308 8.033135 18 6 0 -0.873236 7.015047 7.765431 19 6 0 2.984004 4.723209 11.281812 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114156 6.374105 10.060770 22 6 0 0.817833 5.812373 10.915236 23 6 0 2.013698 5.303870 10.399541 24 6 0 2.264845 5.364916 9.026423 25 6 0 1.323784 5.925818 8.179837 26 6 0 0.065312 9.651160 2.725980 27 6 0 1.174695 9.300934 1.960737 28 6 0 1.276525 9.742007 0.653129 29 6 0 0.310458 10.530603 0.055139 30 6 0 -0.801524 10.887484 0.807237 31 6 0 -0.900506 10.445493 2.113006 32 1 0 4.012342 11.835277 6.107996 33 1 0 0.851232 12.602841 3.514211 34 1 0 0.925571 7.985650 5.320493 35 1 0 -2.207849 8.969396 4.137416 36 1 0 -2.742835 7.006200 8.933920 37 1 0 -1.027342 6.785478 10.475281 38 1 0 0.628396 5.772780 11.981485 39 1 0 3.192732 4.971113 8.628302 40 1 0 1.513377 5.968250 7.114585 41 1 0 1.952439 8.686506 2.392888 42 1 0 0.429438 10.854611 -0.971500 43 1 0 -1.592427 11.502725 0.395400 44 1 0 -0.928563 11.082710 4.834567 45 1 0 -0.245209 10.104489 6.142786 46 1 0 -0.478097 6.499646 3.616349 47 1 0 -2.251519 6.506138 3.627333 48 1 0 -1.372652 7.422602 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476903 3.880723 5.598390 2.842934 0.000000 6 N 5.963126 5.183639 6.207689 3.087811 1.352338 7 N 7.660956 5.338459 5.655328 4.492603 2.188486 8 N 2.551573 5.245161 7.420973 2.771031 4.369512 9 N 9.342946 12.664997 13.178972 9.016402 10.136717 10 C 7.242496 5.851156 6.189460 4.063207 2.083890 11 C 6.630861 4.031995 5.247028 3.805754 1.344183 12 C 4.116107 2.997934 5.823993 2.421454 1.448273 13 C 4.044526 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699056 3.806312 5.596184 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273318 17 C 1.718774 6.327722 9.534454 4.992161 5.946704 18 C 2.540405 6.336000 8.794917 4.090505 5.348071 19 C 8.188604 11.554291 12.281307 7.987462 9.144382 20 C 3.985330 7.619287 9.498260 4.765175 6.046811 21 C 4.700654 8.699066 10.847705 6.081532 7.032006 22 C 6.073185 9.922666 11.647348 6.966495 7.934435 23 C 6.759169 10.192561 11.235758 6.770732 7.977290 24 C 6.291675 9.293664 9.939438 5.618952 7.123230 25 C 4.977412 7.977891 8.999259 4.484624 6.108675 26 C 5.271430 2.370688 3.620220 2.358994 3.017030 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589227 4.071283 1.345338 4.035162 4.672501 29 C 7.832708 3.614266 2.349193 4.946107 5.145499 30 C 6.919363 2.344028 3.605184 4.795351 4.708691 31 C 5.605983 1.357526 4.059273 3.681915 3.680170 32 H 8.027209 6.925420 6.840169 4.788861 3.125870 33 H 6.817621 3.433985 5.039767 4.293903 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221742 35 H 2.845341 2.276341 6.218722 3.354444 4.120133 36 H 2.454348 7.240266 10.612939 6.055110 6.874778 37 H 4.424469 8.703795 11.370055 6.580965 7.283192 38 H 6.770437 10.780648 12.692957 7.986087 8.780121 39 H 7.115401 9.737008 9.783813 5.805835 7.448793 40 H 4.918651 7.365351 7.994588 3.638735 5.615844 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864410 4.503506 2.589255 5.988862 6.112944 43 H 7.354136 2.554271 4.505625 5.761816 5.435905 44 H 4.186261 2.294825 6.136807 3.358537 2.074346 45 H 3.532784 3.821735 6.767377 2.726184 2.042325 46 H 4.196415 4.643689 5.470443 2.617548 5.175024 47 H 3.436249 4.390954 6.571118 3.936942 5.960281 48 H 4.593225 3.475721 4.882343 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421709 0.000000 9 N 9.140542 11.220738 7.629017 0.000000 10 C 1.317434 1.358423 5.724889 9.903780 0.000000 11 C 2.200994 1.318668 5.660000 11.303663 2.087024 12 C 2.437581 3.602458 3.365350 10.022218 3.475125 13 C 3.303477 4.415656 2.969721 10.005793 4.296301 14 C 4.612444 5.899012 2.477097 10.046992 5.730592 15 C 5.741402 6.934309 3.180425 10.373505 6.784852 16 C 4.718835 6.436028 1.300248 8.886053 5.988514 17 C 6.051455 8.058605 2.302734 7.749850 7.363962 18 C 5.247952 7.370253 1.381593 6.857718 6.549600 19 C 8.214364 10.353466 6.488914 1.157220 9.063295 20 C 5.621252 7.855846 2.467293 5.384142 6.838740 21 C 6.523837 8.771611 3.729672 4.825820 7.696244 22 C 7.239438 9.484554 4.874557 3.504900 8.302533 23 C 7.161410 9.367057 5.086922 2.591465 8.131481 24 C 6.346312 8.511989 4.253890 3.506461 7.319869 25 C 5.523820 7.717469 2.875532 4.827909 6.632515 26 C 4.034171 4.378970 4.429816 11.345654 4.667257 27 C 4.409647 4.486981 5.192895 11.526331 4.793369 28 C 5.493268 5.065064 6.538875 12.842704 5.642459 29 C 6.183156 5.524649 7.208201 13.923976 6.315787 30 C 5.922267 5.433298 6.683942 13.784518 6.220320 31 C 4.914843 4.879246 5.358007 12.559790 5.444254 32 H 2.098004 2.150684 6.344549 9.601182 1.080948 33 H 3.229866 2.145189 6.157197 12.251865 3.146155 34 H 3.230471 5.010926 1.933012 8.156672 4.366456 35 H 5.091318 6.136741 3.316961 10.938493 6.148906 36 H 6.924944 8.953036 3.344976 7.700965 8.222035 37 H 6.892914 9.094246 4.065645 5.629524 8.089921 38 H 8.066774 10.291207 5.831111 3.485881 9.097246 39 H 6.604224 8.657382 4.894090 3.488859 7.457306 40 H 5.119163 7.208103 2.530722 5.641237 6.206007 41 H 4.201998 4.550501 4.944996 10.729439 4.595767 42 H 7.129335 6.249629 8.280944 14.926803 7.140276 43 H 6.715138 6.103015 7.438729 14.689734 6.986878 44 H 3.263698 3.958505 4.077600 10.951249 4.120688 45 H 2.520374 4.181392 2.755492 9.195459 3.746158 46 H 5.635925 6.957631 3.005708 9.656279 6.662364 47 H 6.638057 7.923501 3.472890 10.549279 7.743678 48 H 6.092838 6.951969 4.187346 11.338538 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976453 2.526698 1.506845 2.481719 17 C 7.236347 4.808039 4.826089 3.916754 4.665898 18 C 6.680746 4.390959 4.277090 3.673236 4.351179 19 C 10.349754 8.951817 8.927774 8.921265 9.276827 20 C 7.383734 5.363037 5.287829 4.937675 5.488936 21 C 8.362296 6.396939 6.525168 6.143800 6.775063 22 C 9.233757 7.471601 7.589847 7.341022 7.892038 23 C 9.233190 7.660970 7.624629 7.539663 7.941802 24 C 8.356040 6.823517 6.599959 6.600224 6.884443 25 C 7.388633 5.631530 5.348161 5.240417 5.573909 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728502 3.582607 2.535950 3.621159 3.663566 28 C 4.389202 4.717836 3.805916 4.764108 4.653952 29 C 4.697242 5.075126 4.347948 5.118543 5.094460 30 C 4.367899 4.385602 3.844191 4.417132 4.637187 31 C 3.678109 3.103677 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591017 4.876494 5.919298 34 H 4.378165 2.658183 1.930824 2.489939 3.086001 35 H 4.917050 2.740300 2.164063 1.091867 2.153751 36 H 8.159782 5.769114 5.885546 4.952577 5.662551 37 H 8.604623 6.548551 6.813261 6.306127 7.047893 38 H 10.066954 8.330093 8.549216 8.270339 8.869595 39 H 8.604187 7.280106 6.942029 7.076630 7.227359 40 H 6.845689 5.148812 4.635746 4.618394 4.802843 41 H 4.016008 3.827847 2.732284 3.865170 3.817037 42 H 5.527471 6.121990 5.430737 6.168617 6.057671 43 H 5.013232 5.061997 4.689608 5.088483 5.348190 44 H 2.725999 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735601 4.181210 46 H 6.069623 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988852 8.556218 12.919437 9.553524 30 C 5.869398 8.216844 7.963503 12.729699 9.095427 31 C 4.530376 6.859200 6.612005 11.484814 7.766191 32 H 6.772558 7.962722 7.060494 8.854793 7.138076 33 H 5.741494 7.651105 7.229806 11.268226 8.081979 34 H 2.451168 4.201300 3.186769 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672084 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021677 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786972 6.927985 42 H 7.639254 10.054216 9.631883 13.937846 10.623508 43 H 6.509481 8.771562 8.658744 13.616884 9.865589 44 H 3.391320 5.163537 5.013871 9.865009 6.126698 45 H 2.566225 3.952369 3.545708 8.111447 4.479861 46 H 2.769555 4.794070 4.199601 8.596580 5.102673 47 H 2.685485 4.465471 4.391185 9.443548 5.585743 48 H 3.436835 5.699225 5.407531 10.257520 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075599 9.032092 7.931294 6.723577 27 C 8.708501 9.616677 9.375173 8.161164 7.077488 28 C 10.088630 10.998330 10.734665 9.499882 8.439008 29 C 10.842944 11.851618 11.714369 10.535079 9.393700 30 C 10.318475 11.425880 11.450525 10.366118 9.137302 31 C 8.964457 10.094442 10.178190 9.144783 7.885516 32 H 7.904226 8.342051 8.066673 7.310030 6.814879 33 H 9.087714 10.044239 10.101192 9.207081 8.159289 34 H 5.113544 6.002990 5.845742 4.732422 3.546453 35 H 6.797441 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271301 9.065230 8.692093 7.425251 6.442467 42 H 11.919790 12.917798 12.752301 11.552659 10.432632 43 H 11.041169 12.200673 12.309054 11.271460 10.010177 44 H 7.081484 8.234130 8.545223 7.775775 6.546559 45 H 5.411426 6.506044 6.802101 6.089277 4.906384 46 H 6.455910 7.444832 7.324658 6.170919 4.939785 47 H 6.780477 7.938248 8.093228 7.130927 5.817634 48 H 7.837401 8.942073 8.944594 7.837213 6.554282 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638035 5.628045 6.451515 7.214097 7.222857 33 H 3.154583 3.663399 4.068297 4.068389 3.605795 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044227 4.092298 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334128 9.147346 10.513017 11.153252 10.504690 38 H 10.051034 10.637750 12.021085 12.844287 12.372093 39 H 8.156041 8.202210 9.488765 10.616712 10.588984 40 H 5.909364 6.146840 7.486505 8.491046 8.327081 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968192 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319652 3.649656 4.729934 5.436235 5.220042 47 H 4.008904 4.725185 5.635941 5.959917 5.408476 48 H 2.672602 3.194834 3.928991 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996794 4.958491 0.000000 35 H 2.825995 7.126516 4.790436 3.490808 0.000000 36 H 7.857976 8.771445 8.579799 5.241505 5.210259 37 H 9.129044 8.364930 9.264299 5.641464 6.806733 38 H 11.025365 9.094110 10.880906 7.025235 8.932640 39 H 9.443120 7.358020 9.480497 5.016877 8.082115 40 H 7.133606 6.456009 7.577528 2.763003 5.631868 41 H 3.363282 5.287720 4.219917 3.180649 4.520111 42 H 3.383830 7.994884 4.832786 6.932983 6.050648 43 H 2.132291 8.009855 4.112020 6.554897 4.560613 44 H 2.795304 5.157570 2.687342 3.642213 2.566843 45 H 4.096929 4.596039 3.788581 2.556632 3.026863 46 H 4.243604 7.405491 6.247121 2.661315 3.059937 47 H 4.431359 8.590074 6.841757 3.892255 2.515895 48 H 3.072643 7.889575 5.747165 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950568 2.471002 0.000000 41 H 8.225213 8.821455 10.108615 7.363618 5.465905 42 H 11.090127 12.235556 13.915618 11.593427 9.509796 43 H 9.718462 11.143417 13.114942 11.547311 9.242504 44 H 6.059225 7.091798 9.038690 8.290302 6.108949 45 H 4.860860 5.513445 7.322383 6.659488 4.598423 46 H 5.801913 6.886821 8.469248 6.397739 4.060296 47 H 5.352693 6.962114 8.866995 7.550223 5.159913 48 H 6.692474 8.111261 9.929697 8.104840 5.718832 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967127 4.508141 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490948 6.390438 6.053680 4.763554 4.408175 47 H 4.893989 6.873573 5.987126 4.914533 4.827102 48 H 3.557204 5.135109 4.549718 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779337141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000003 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2932 915. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000221 -0.000000084 2 9 0.000000259 0.000000703 0.000000373 3 9 0.000000059 0.000000639 0.000000123 4 8 -0.000000051 0.000000121 -0.000000024 5 7 0.000000331 -0.000000013 0.000000559 6 7 0.000000298 -0.000000402 0.000000097 7 7 0.000000485 0.000000052 0.000000762 8 7 -0.000000108 -0.000000141 -0.000000167 9 7 -0.000000383 -0.000001521 -0.000000602 10 6 0.000000414 -0.000000441 0.000000554 11 6 0.000000372 -0.000000083 0.000000546 12 6 0.000000259 0.000000194 0.000000324 13 6 0.000000141 0.000000285 0.000000105 14 6 -0.000000039 0.000000356 -0.000000009 15 6 -0.000000162 0.000000529 -0.000000211 16 6 -0.000000180 0.000000189 -0.000000086 17 6 -0.000000168 -0.000000086 -0.000000195 18 6 -0.000000149 -0.000000213 -0.000000308 19 6 -0.000000762 -0.000001047 -0.000000949 20 6 -0.000000243 -0.000000494 -0.000000313 21 6 -0.000000229 -0.000000721 -0.000000296 22 6 -0.000000100 -0.000001050 -0.000000496 23 6 -0.000000280 -0.000001047 -0.000000421 24 6 -0.000000379 -0.000000801 -0.000000315 25 6 -0.000000218 -0.000000575 -0.000000425 26 6 0.000000121 0.000000468 0.000000162 27 6 0.000000034 0.000000465 0.000000127 28 6 0.000000155 0.000000643 0.000000204 29 6 0.000000198 0.000000876 0.000000321 30 6 0.000000262 0.000000898 0.000000382 31 6 0.000000243 0.000000666 0.000000355 32 1 0.000000423 -0.000000548 0.000000497 33 1 0.000000461 0.000000278 0.000000657 34 1 -0.000000071 -0.000000060 -0.000000102 35 1 0.000000048 0.000000510 0.000000079 36 1 -0.000000156 -0.000000181 -0.000000211 37 1 -0.000000210 -0.000000642 -0.000000282 38 1 -0.000000317 -0.000001088 -0.000000486 39 1 -0.000000438 -0.000000816 -0.000000589 40 1 -0.000000308 -0.000000381 -0.000000423 41 1 -0.000000001 0.000000289 0.000000016 42 1 0.000000251 0.000001024 0.000000368 43 1 0.000000332 0.000001056 0.000000490 44 1 0.000000310 0.000000227 0.000000448 45 1 0.000000206 -0.000000037 0.000000247 46 1 -0.000000265 0.000000394 -0.000000326 47 1 -0.000000256 0.000000605 -0.000000313 48 1 -0.000000149 0.000000701 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001521 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000063 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 41 DE= -1.14D-11 DEPred=-7.82D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00178 0.00273 0.00303 0.00375 0.00789 Eigenvalues --- 0.00988 0.01088 0.01170 0.01463 0.01653 Eigenvalues --- 0.01823 0.01902 0.01982 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02221 0.02232 Eigenvalues --- 0.02236 0.02240 0.02253 0.02263 0.02273 Eigenvalues --- 0.02290 0.02297 0.02299 0.02313 0.02351 Eigenvalues --- 0.02454 0.02508 0.02567 0.03312 0.04436 Eigenvalues --- 0.04666 0.04945 0.05141 0.05401 0.05515 Eigenvalues --- 0.05611 0.05988 0.06672 0.06772 0.07258 Eigenvalues --- 0.08013 0.08463 0.08665 0.09535 0.12627 Eigenvalues --- 0.14942 0.15707 0.15815 0.15945 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16034 0.16062 0.16209 0.17411 0.17742 Eigenvalues --- 0.18855 0.19337 0.20960 0.21982 0.22201 Eigenvalues --- 0.22542 0.23022 0.23335 0.23452 0.23762 Eigenvalues --- 0.24137 0.24576 0.24871 0.24974 0.25030 Eigenvalues --- 0.25082 0.25594 0.25768 0.26009 0.26756 Eigenvalues --- 0.28223 0.29357 0.29624 0.30337 0.31217 Eigenvalues --- 0.33052 0.33723 0.33818 0.34554 0.34693 Eigenvalues --- 0.34799 0.34949 0.35036 0.35377 0.35493 Eigenvalues --- 0.35533 0.35558 0.35574 0.35608 0.35646 Eigenvalues --- 0.35917 0.36044 0.36127 0.36261 0.36642 Eigenvalues --- 0.38312 0.40423 0.40606 0.42576 0.42773 Eigenvalues --- 0.43316 0.43675 0.46099 0.46147 0.46439 Eigenvalues --- 0.47081 0.47276 0.47601 0.47908 0.48104 Eigenvalues --- 0.48589 0.49208 0.49842 0.51040 0.52236 Eigenvalues --- 0.52786 0.53300 0.53928 0.56010 0.59988 Eigenvalues --- 0.64854 0.66697 1.29795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.74706170D-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: 0.59068 0.40932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 -0.00000 -0.00000 -0.00000 2.49192 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D98 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D100 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 -0.00000 -0.00000 0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 -0.00000 0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.396995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927026 6.670893 2 9 0 -1.997752 10.815094 2.821753 3 9 0 2.359741 9.388041 -0.061916 4 8 0 1.085627 8.421232 4.461231 5 7 0 1.126775 11.192983 5.092103 6 7 0 2.133688 10.914645 5.950864 7 7 0 2.715818 12.606106 4.574900 8 7 0 -0.490485 7.381929 6.489618 9 7 0 3.766025 4.254075 11.994212 10 6 0 3.058709 11.785224 5.601491 11 6 0 1.495580 12.200633 4.282504 12 6 0 -0.102806 10.427990 5.112374 13 6 0 -0.055572 9.191724 4.175586 14 6 0 -1.349480 8.336411 4.371340 15 6 0 -1.363214 7.113825 3.443056 16 6 0 -1.475574 7.878471 5.801366 17 6 0 -2.192673 7.231321 8.033138 18 6 0 -0.873236 7.015047 7.765431 19 6 0 2.983998 4.723203 11.281814 20 6 0 0.122011 6.432873 8.683171 21 6 0 -0.114153 6.374113 10.060771 22 6 0 0.817835 5.812380 10.915238 23 6 0 2.013694 5.303864 10.399543 24 6 0 2.264836 5.364899 9.026423 25 6 0 1.323777 5.925803 8.179837 26 6 0 0.065315 9.651160 2.725981 27 6 0 1.174698 9.300935 1.960737 28 6 0 1.276528 9.742010 0.653130 29 6 0 0.310461 10.530608 0.055142 30 6 0 -0.801521 10.887487 0.807241 31 6 0 -0.900503 10.445493 2.113009 32 1 0 4.012346 11.835288 6.107968 33 1 0 0.851199 12.602860 3.514230 34 1 0 0.925573 7.985642 5.320489 35 1 0 -2.207845 8.969388 4.137411 36 1 0 -2.742830 7.006223 8.933927 37 1 0 -1.027335 6.785496 10.475282 38 1 0 0.628400 5.772796 11.981488 39 1 0 3.192719 4.971087 8.628302 40 1 0 1.513367 5.968227 7.114584 41 1 0 1.952442 8.686506 2.392887 42 1 0 0.429441 10.854618 -0.971496 43 1 0 -1.592424 11.502729 0.395405 44 1 0 -0.928567 11.082699 4.834579 45 1 0 -0.245197 10.104478 6.142790 46 1 0 -0.478089 6.499641 3.616352 47 1 0 -2.251511 6.506131 3.627329 48 1 0 -1.372641 7.422595 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910689 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476892 3.880715 5.598386 2.842938 0.000000 6 N 5.963125 5.183631 6.207668 3.087806 1.352338 7 N 7.660943 5.338443 5.655333 4.492617 2.188486 8 N 2.551573 5.245160 7.420975 2.771034 4.369520 9 N 9.342946 12.664995 13.178978 9.016403 10.136725 10 C 7.242492 5.851144 6.189445 4.063212 2.083890 11 C 6.630843 4.031981 5.247040 3.805769 1.344183 12 C 4.116093 2.997934 5.823994 2.421453 1.448272 13 C 4.044520 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848551 15 C 3.699066 3.806317 5.596184 2.956825 5.055583 16 C 1.735330 4.215984 7.167044 2.941139 4.273320 17 C 1.718774 6.327714 9.534454 4.992160 5.946696 18 C 2.540405 6.335996 8.794919 4.090506 5.348072 19 C 8.188604 11.554289 12.281312 7.987464 9.144389 20 C 3.985330 7.619284 9.498263 4.765177 6.046815 21 C 4.700653 8.699059 10.847705 6.081531 7.032003 22 C 6.073185 9.922660 11.647349 6.966494 7.934434 23 C 6.759169 10.192558 11.235763 6.770734 7.977297 24 C 6.291675 9.293665 9.939446 5.618958 7.123245 25 C 4.977413 7.977893 8.999267 4.484630 6.108690 26 C 5.271425 2.370688 3.620220 2.358994 3.017026 27 C 6.426980 3.619180 2.345856 2.652222 3.658906 28 C 7.589224 4.071283 1.345338 4.035162 4.672497 29 C 7.832704 3.614266 2.349193 4.946107 5.145492 30 C 6.919357 2.344028 3.605184 4.795351 4.708683 31 C 5.605976 1.357526 4.059273 3.681915 3.680163 32 H 8.027210 6.925408 6.840145 4.788863 3.125869 33 H 6.817596 3.433969 5.039799 4.293923 2.133865 34 H 4.129601 4.774443 5.744027 0.976566 3.221751 35 H 2.845340 2.276340 6.218718 3.354444 4.120133 36 H 2.454349 7.240256 10.612939 6.055109 6.874766 37 H 4.424468 8.703785 11.370052 6.580961 7.283183 38 H 6.770437 10.780640 12.692956 7.986084 8.780116 39 H 7.115401 9.737013 9.783825 5.805843 7.448813 40 H 4.918651 7.365356 7.994600 3.638746 5.615867 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864406 4.503506 2.589255 5.988862 6.112937 43 H 7.354129 2.554271 4.505625 5.761816 5.435895 44 H 4.186235 2.294827 6.136814 3.358537 2.074346 45 H 3.532774 3.821741 6.767374 2.726179 2.042325 46 H 4.196424 4.643695 5.470447 2.617545 5.175026 47 H 3.436264 4.390958 6.571117 3.936940 5.960282 48 H 4.593234 3.475729 4.882340 3.362091 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433579 6.421724 0.000000 9 N 9.140557 11.220764 7.629017 0.000000 10 C 1.317434 1.358423 5.724906 9.903806 0.000000 11 C 2.200994 1.318668 5.660010 11.303679 2.087024 12 C 2.437581 3.602458 3.365350 10.022214 3.475125 13 C 3.303472 4.415660 2.969722 10.005793 4.296300 14 C 4.612445 5.899015 2.477097 10.046991 5.730595 15 C 5.741398 6.934314 3.180420 10.373501 6.784851 16 C 4.718842 6.436032 1.300248 8.886053 5.988522 17 C 6.051458 8.058599 2.302734 7.749850 7.363964 18 C 5.247963 7.370260 1.381593 6.857718 6.549612 19 C 8.214378 10.353491 6.488913 1.157220 9.063321 20 C 5.621266 7.855860 2.467293 5.384142 6.838758 21 C 6.523845 8.771616 3.729672 4.825820 7.696256 22 C 7.239447 9.484564 4.874557 3.504900 8.302548 23 C 7.161425 9.367079 5.086922 2.591465 8.131505 24 C 6.346333 8.512022 4.253891 3.506460 7.319902 25 C 5.523841 7.717499 2.875532 4.827909 6.632546 26 C 4.034158 4.378969 4.429817 11.345654 4.667247 27 C 4.409630 4.486986 5.192897 11.526334 4.793358 28 C 5.493248 5.065064 6.538876 12.842708 5.642443 29 C 6.183137 5.524640 7.208202 13.923978 6.315768 30 C 5.922250 5.433284 6.683943 13.784519 6.220301 31 C 4.914830 4.879235 5.358008 12.559790 5.444240 32 H 2.098004 2.150684 6.344569 9.601216 1.080948 33 H 3.229866 2.145189 6.157204 12.251878 3.146155 34 H 3.230476 5.010945 1.933015 8.156674 4.366470 35 H 5.091321 6.136739 3.316961 10.938493 6.148907 36 H 6.924945 8.953024 3.344976 7.700965 8.222034 37 H 6.892917 9.094240 4.065644 5.629524 8.089924 38 H 8.066780 10.291209 5.831111 3.485880 9.097255 39 H 6.604249 8.657425 4.894090 3.488858 7.457345 40 H 5.119189 7.208142 2.530723 5.641237 6.206044 41 H 4.201982 4.550514 4.944999 10.729444 4.595761 42 H 7.129315 6.249619 8.280945 14.926806 7.140255 43 H 6.715123 6.102996 7.438729 14.689734 6.986858 44 H 3.263700 3.958502 4.077593 10.951239 4.120688 45 H 2.520377 4.181391 2.755491 9.195448 3.746159 46 H 5.635920 6.957641 3.005702 9.656272 6.662365 47 H 6.638056 7.923506 3.472886 10.549276 7.743680 48 H 6.092830 6.951971 4.187342 11.338532 6.995831 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895166 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976449 2.526698 1.506845 2.481720 17 C 7.236334 4.808025 4.826085 3.916754 4.665904 18 C 6.680747 4.390952 4.277088 3.673236 4.351179 19 C 10.349768 8.951812 8.927773 8.921264 9.276823 20 C 7.383741 5.363031 5.287828 4.937675 5.488934 21 C 8.362293 6.396928 6.525164 6.143799 6.775063 22 C 9.233758 7.471591 7.589843 7.341021 7.892036 23 C 9.233203 7.660966 7.624628 7.539662 7.941799 24 C 8.356063 6.823518 6.599962 6.600224 6.884438 25 C 7.388654 5.631532 5.348165 5.240417 5.573904 26 C 3.311833 2.515273 1.525467 2.537207 2.998826 27 C 3.728514 3.582608 2.535950 3.621159 3.663566 28 C 4.389210 4.717836 3.805916 4.764107 4.653953 29 C 4.697242 5.075127 4.347948 5.118542 5.094463 30 C 4.367892 4.385602 3.844191 4.417132 4.637191 31 C 3.678102 3.103678 2.557356 3.122478 3.617062 32 H 3.130481 4.461633 5.222115 6.633792 7.634829 33 H 1.080397 2.862559 3.591027 4.876496 5.919306 34 H 4.378182 2.658184 1.930824 2.489938 3.085995 35 H 4.917047 2.740303 2.164064 1.091867 2.153751 36 H 8.159764 5.769098 5.885540 4.952577 5.662559 37 H 8.604610 6.548535 6.813254 6.306126 7.047895 38 H 10.066949 8.330080 8.549211 8.270338 8.869595 39 H 8.604219 7.280112 6.942035 7.076631 7.227353 40 H 6.845720 5.148820 4.635753 4.618395 4.802835 41 H 4.016026 3.827847 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057674 43 H 5.013220 5.061998 4.689608 5.088483 5.348195 44 H 2.725995 1.089814 2.184532 2.816710 4.228145 45 H 3.299217 1.089354 2.176918 2.735605 4.181211 46 H 6.069633 4.220290 2.781829 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883325 4.245125 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933512 3.763056 2.452703 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254602 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566109 10.540952 7.384108 28 C 6.127902 8.532493 7.914710 11.877407 8.761556 29 C 6.575929 8.988849 8.556218 12.919439 9.553525 30 C 5.869396 8.216839 7.963501 12.729699 9.095427 31 C 4.530374 6.859194 6.612003 11.484814 7.766189 32 H 6.772568 7.962730 7.060512 8.854826 7.138100 33 H 5.741490 7.651086 7.229802 11.268238 8.081981 34 H 2.451170 4.201300 3.186770 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820892 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786976 6.927988 42 H 7.639254 10.054213 9.631882 13.937848 10.623509 43 H 6.509479 8.771556 8.658741 13.616883 9.865587 44 H 3.391308 5.163513 5.013856 9.864998 6.126685 45 H 2.566224 3.952356 3.545699 8.111436 4.479852 46 H 2.769555 4.794075 4.199600 8.596574 5.102670 47 H 2.685486 4.465481 4.391187 9.443545 5.585743 48 H 3.436835 5.699231 5.407531 10.257515 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035570 9.075597 9.032093 7.931298 6.723581 27 C 8.708500 9.616676 9.375176 8.161170 7.077495 28 C 10.088629 10.998330 10.734669 9.499889 8.439015 29 C 10.842941 11.851616 11.714371 10.535085 9.393705 30 C 10.318471 11.425876 11.450526 10.366122 9.137306 31 C 8.964453 10.094438 10.178190 9.144786 7.885520 32 H 7.904245 8.342073 8.066705 7.310069 6.814914 33 H 9.087705 10.044235 10.101201 9.207101 8.159307 34 H 5.113543 6.002990 5.845744 4.732427 3.546458 35 H 6.797440 8.066002 8.394746 7.543187 6.170654 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271301 9.065231 8.692097 7.425258 6.442475 42 H 11.919788 12.917797 12.752304 11.552665 10.432638 43 H 11.041163 12.200669 12.309053 11.271464 10.010180 44 H 7.081464 8.234112 8.545212 7.775771 6.546554 45 H 5.411412 6.506029 6.802091 6.089271 4.906380 46 H 6.455908 7.444830 7.324653 6.170912 4.939777 47 H 6.780480 7.938249 8.093226 7.130921 5.817628 48 H 7.837400 8.942071 8.944590 7.837207 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638023 5.628029 6.451493 7.214073 7.222835 33 H 3.154597 3.663427 4.068323 4.068404 3.605797 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761196 4.036017 4.987787 5.044224 4.092296 36 H 7.308896 8.320944 9.602675 10.028794 9.212813 37 H 8.334122 9.147342 10.513012 11.153246 10.504682 38 H 10.051029 10.637747 12.021083 12.844283 12.372088 39 H 8.156048 8.202220 9.488775 10.616721 10.588992 40 H 5.909372 6.146851 7.486515 8.491056 8.327089 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735560 3.982131 4.913695 4.968200 4.034067 45 H 3.460708 4.489025 5.708186 6.127789 5.421317 46 H 3.319657 3.649660 4.729939 5.436242 5.220049 47 H 4.008905 4.725184 5.635941 5.959919 5.408479 48 H 2.672603 3.194831 3.928990 4.239614 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482848 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996806 4.958509 0.000000 35 H 2.825993 7.126518 4.790430 3.490808 0.000000 36 H 7.857969 8.771449 8.579773 5.241505 5.210258 37 H 9.129035 8.364940 9.264279 5.641462 6.806732 38 H 11.025359 9.094127 10.880895 7.025233 8.932639 39 H 9.443127 7.358066 9.480528 5.016883 8.082117 40 H 7.133613 6.456050 7.577557 2.763013 5.631869 41 H 3.363282 5.287708 4.219949 3.180649 4.520108 42 H 3.383830 7.994856 4.832801 6.932983 6.050645 43 H 2.132291 8.009832 4.112013 6.554897 4.560610 44 H 2.795310 5.157570 2.687336 3.642212 2.566842 45 H 4.096932 4.596041 3.788578 2.556629 3.026873 46 H 4.243610 7.405491 6.247137 2.661306 3.059937 47 H 4.431361 8.590076 6.841762 3.892250 2.515895 48 H 3.072649 7.889567 5.747175 3.761486 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821452 10.108613 7.363628 5.465917 42 H 11.090124 12.235550 13.915614 11.593436 9.509805 43 H 9.718454 11.143408 13.114935 11.547317 9.242511 44 H 6.059197 7.091773 9.038669 8.290303 6.108951 45 H 4.860844 5.513427 7.322366 6.659486 4.598425 46 H 5.801920 6.886822 8.469246 6.397730 4.060286 47 H 5.352707 6.962121 8.866998 7.550215 5.159903 48 H 6.692482 8.111262 9.929695 8.104832 5.718825 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967136 4.508148 0.000000 45 H 4.571874 7.185465 6.066511 1.770685 0.000000 46 H 3.490949 6.390445 6.053688 4.763552 4.408172 47 H 4.893987 6.873575 5.987129 4.914530 4.827105 48 H 3.557198 5.135112 4.549726 4.420182 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779860780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2072 1020. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000000194 -0.000000088 2 9 0.000000281 0.000000706 0.000000386 3 9 0.000000083 0.000000636 0.000000120 4 8 0.000000034 -0.000000009 -0.000000035 5 7 0.000000314 -0.000000060 0.000000304 6 7 0.000000289 -0.000000171 0.000000534 7 7 0.000000528 -0.000000272 0.000000632 8 7 -0.000000113 0.000000004 -0.000000138 9 7 -0.000000548 -0.000001422 -0.000000778 10 6 0.000000449 -0.000000334 0.000000450 11 6 0.000000414 0.000000147 0.000000640 12 6 0.000000181 0.000000004 0.000000292 13 6 0.000000009 0.000000311 0.000000092 14 6 -0.000000040 0.000000342 -0.000000020 15 6 -0.000000182 0.000000534 -0.000000219 16 6 -0.000000009 0.000000186 -0.000000071 17 6 -0.000000146 -0.000000122 -0.000000206 18 6 -0.000000163 -0.000000223 -0.000000239 19 6 -0.000000212 -0.000001389 -0.000000416 20 6 -0.000000222 -0.000000504 -0.000000351 21 6 -0.000000245 -0.000000658 -0.000000367 22 6 -0.000000410 -0.000000886 -0.000000417 23 6 -0.000000414 -0.000000964 -0.000000591 24 6 -0.000000348 -0.000000781 -0.000000647 25 6 -0.000000348 -0.000000549 -0.000000414 26 6 0.000000103 0.000000472 0.000000222 27 6 0.000000108 0.000000457 0.000000117 28 6 0.000000080 0.000000669 0.000000209 29 6 0.000000222 0.000000869 0.000000318 30 6 0.000000272 0.000000877 0.000000370 31 6 0.000000184 0.000000701 0.000000335 32 1 0.000000396 -0.000000548 0.000000513 33 1 0.000000480 0.000000245 0.000000637 34 1 -0.000000056 -0.000000040 -0.000000054 35 1 0.000000033 0.000000531 0.000000095 36 1 -0.000000169 -0.000000210 -0.000000237 37 1 -0.000000185 -0.000000657 -0.000000265 38 1 -0.000000301 -0.000001100 -0.000000420 39 1 -0.000000389 -0.000000861 -0.000000590 40 1 -0.000000288 -0.000000409 -0.000000419 41 1 0.000000004 0.000000301 0.000000010 42 1 0.000000236 0.000001022 0.000000380 43 1 0.000000333 0.000001047 0.000000483 44 1 0.000000321 0.000000289 0.000000376 45 1 0.000000183 -0.000000066 0.000000267 46 1 -0.000000261 0.000000392 -0.000000321 47 1 -0.000000262 0.000000605 -0.000000307 48 1 -0.000000151 0.000000693 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000037 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 42 DE= -2.18D-11 DEPred=-8.40D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00246 0.00295 0.00324 0.00363 0.00788 Eigenvalues --- 0.00985 0.01017 0.01144 0.01492 0.01650 Eigenvalues --- 0.01823 0.01908 0.02014 0.02119 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02222 0.02232 Eigenvalues --- 0.02236 0.02237 0.02257 0.02263 0.02273 Eigenvalues --- 0.02290 0.02298 0.02306 0.02336 0.02353 Eigenvalues --- 0.02476 0.02515 0.02575 0.03309 0.04420 Eigenvalues --- 0.04696 0.04971 0.05123 0.05447 0.05517 Eigenvalues --- 0.05617 0.05994 0.06656 0.06784 0.07231 Eigenvalues --- 0.07476 0.08452 0.08650 0.09548 0.12653 Eigenvalues --- 0.15041 0.15599 0.15790 0.15934 0.15985 Eigenvalues --- 0.15999 0.16001 0.16002 0.16010 0.16014 Eigenvalues --- 0.16030 0.16062 0.16212 0.17370 0.17710 Eigenvalues --- 0.18954 0.19291 0.20938 0.21973 0.22075 Eigenvalues --- 0.22525 0.23027 0.23294 0.23441 0.23735 Eigenvalues --- 0.24125 0.24568 0.24857 0.24970 0.25017 Eigenvalues --- 0.25081 0.25441 0.25783 0.25974 0.26620 Eigenvalues --- 0.28209 0.29356 0.29627 0.30337 0.31108 Eigenvalues --- 0.33047 0.33730 0.33818 0.34571 0.34702 Eigenvalues --- 0.34811 0.34947 0.35022 0.35373 0.35495 Eigenvalues --- 0.35535 0.35564 0.35574 0.35603 0.35642 Eigenvalues --- 0.35906 0.36055 0.36127 0.36242 0.36585 Eigenvalues --- 0.38347 0.40431 0.40606 0.42609 0.42718 Eigenvalues --- 0.43242 0.43647 0.45966 0.46122 0.46487 Eigenvalues --- 0.47078 0.47277 0.47663 0.47939 0.48111 Eigenvalues --- 0.48603 0.49233 0.49827 0.51126 0.52203 Eigenvalues --- 0.52754 0.53288 0.53930 0.55864 0.59912 Eigenvalues --- 0.64490 0.66709 1.29920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.42857112D-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= 2.45910686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 -0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00001 -0.00001 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00001 -0.00001 1.25574 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95111 -0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.789361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927003 6.670887 2 9 0 -1.997753 10.815100 2.821752 3 9 0 2.359733 9.388033 -0.061920 4 8 0 1.085623 8.421234 4.461230 5 7 0 1.126782 11.192978 5.092106 6 7 0 2.133681 10.914643 5.950884 7 7 0 2.715845 12.606079 4.574904 8 7 0 -0.490484 7.381941 6.489621 9 7 0 3.766034 4.254093 11.994213 10 6 0 3.058716 11.785207 5.601511 11 6 0 1.495606 12.200616 4.282499 12 6 0 -0.102805 10.427996 5.112370 13 6 0 -0.055575 9.191727 4.175585 14 6 0 -1.349485 8.336418 4.371343 15 6 0 -1.363227 7.113834 3.443056 16 6 0 -1.475576 7.878474 5.801368 17 6 0 -2.192679 7.231298 8.033131 18 6 0 -0.873237 7.015044 7.765429 19 6 0 2.984006 4.723219 11.281815 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114160 6.374100 10.060769 22 6 0 0.817830 5.812370 10.915236 23 6 0 2.013700 5.303876 10.399543 24 6 0 2.264850 5.364928 9.026426 25 6 0 1.323788 5.925827 8.179839 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174693 9.300933 1.960735 28 6 0 1.276522 9.742005 0.653127 29 6 0 0.310456 10.530604 0.055139 30 6 0 -0.801525 10.887487 0.807238 31 6 0 -0.900506 10.445495 2.113007 32 1 0 4.012347 11.835269 6.107998 33 1 0 0.851239 12.602838 3.514212 34 1 0 0.925570 7.985650 5.320492 35 1 0 -2.207849 8.969399 4.137418 36 1 0 -2.742838 7.006186 8.933915 37 1 0 -1.027350 6.785466 10.475278 38 1 0 0.628389 5.772773 11.981484 39 1 0 3.192740 4.971132 8.628306 40 1 0 1.513384 5.968263 7.114588 41 1 0 1.952436 8.686503 2.392885 42 1 0 0.429435 10.854612 -0.971500 43 1 0 -1.592427 11.502729 0.395402 44 1 0 -0.928559 11.082711 4.834569 45 1 0 -0.245206 10.104487 6.142786 46 1 0 -0.478103 6.499647 3.616346 47 1 0 -2.251525 6.506142 3.627332 48 1 0 -1.372658 7.422606 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910703 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476911 3.880724 5.598391 2.842933 0.000000 6 N 5.963133 5.183640 6.207692 3.087812 1.352337 7 N 7.660964 5.338460 5.655331 4.492602 2.188486 8 N 2.551573 5.245160 7.420972 2.771031 4.369508 9 N 9.342946 12.664994 13.178974 9.016401 10.136708 10 C 7.242504 5.851158 6.189464 4.063207 2.083890 11 C 6.630869 4.031996 5.247029 3.805753 1.344183 12 C 4.116115 2.997934 5.823993 2.421454 1.448273 13 C 4.044528 2.870585 4.881464 1.406266 2.498597 14 C 2.846558 2.994219 5.875203 2.438242 3.848550 15 C 3.699051 3.806311 5.596183 2.956829 5.055584 16 C 1.735330 4.215987 7.167043 2.941138 4.273319 17 C 1.718774 6.327725 9.534454 4.992162 5.946710 18 C 2.540405 6.336000 8.794917 4.090505 5.348071 19 C 8.188604 11.554289 12.281308 7.987462 9.144374 20 C 3.985330 7.619286 9.498261 4.765175 6.046808 21 C 4.700653 8.699067 10.847707 6.081535 7.032008 22 C 6.073184 9.922666 11.647351 6.966497 7.934434 23 C 6.759169 10.192559 11.235759 6.770732 7.977283 24 C 6.291675 9.293661 9.939437 5.618950 7.123219 25 C 4.977412 7.977889 8.999257 4.484621 6.108665 26 C 5.271432 2.370688 3.620220 2.358994 3.017031 27 C 6.426983 3.619180 2.345856 2.652222 3.658909 28 C 7.589227 4.071283 1.345338 4.035161 4.672502 29 C 7.832709 3.614266 2.349193 4.946107 5.145500 30 C 6.919365 2.344028 3.605184 4.795351 4.708693 31 C 5.605985 1.357526 4.059273 3.681915 3.680171 32 H 8.027216 6.925421 6.840174 4.788862 3.125870 33 H 6.817629 3.433987 5.039767 4.293902 2.133865 34 H 4.129603 4.774443 5.744028 0.976566 3.221739 35 H 2.845341 2.276341 6.218722 3.354444 4.120133 36 H 2.454348 7.240270 10.612938 6.055112 6.874786 37 H 4.424468 8.703797 11.370058 6.580970 7.283199 38 H 6.770437 10.780648 12.692960 7.986090 8.780123 39 H 7.115401 9.737004 9.783810 5.805831 7.448777 40 H 4.918651 7.365348 7.994585 3.638729 5.615830 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864410 4.503506 2.589255 5.988862 6.112946 43 H 7.354139 2.554271 4.505625 5.761816 5.435906 44 H 4.186271 2.294825 6.136807 3.358537 2.074346 45 H 3.532792 3.821735 6.767377 2.726184 2.042325 46 H 4.196409 4.643689 5.470441 2.617549 5.175025 47 H 3.436240 4.390953 6.571116 3.936943 5.960281 48 H 4.593220 3.475720 4.882341 3.362097 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433561 6.421705 0.000000 9 N 9.140532 11.220726 7.629017 0.000000 10 C 1.317434 1.358422 5.724885 9.903768 0.000000 11 C 2.200994 1.318668 5.659997 11.303654 2.087024 12 C 2.437581 3.602458 3.365347 10.022213 3.475126 13 C 3.303478 4.415657 2.969720 10.005792 4.296302 14 C 4.612444 5.899013 2.477098 10.046993 5.730593 15 C 5.741403 6.934310 3.180428 10.373511 6.784853 16 C 4.718836 6.436029 1.300248 8.886053 5.988515 17 C 6.051460 8.058611 2.302734 7.749850 7.363967 18 C 5.247952 7.370253 1.381593 6.857718 6.549599 19 C 8.214354 10.353456 6.488914 1.157220 9.063284 20 C 5.621249 7.855842 2.467293 5.384142 6.838736 21 C 6.523839 8.771613 3.729672 4.825820 7.696246 22 C 7.239437 9.484553 4.874557 3.504900 8.302532 23 C 7.161402 9.367048 5.086922 2.591465 8.131472 24 C 6.346298 8.511975 4.253890 3.506461 7.319854 25 C 5.523807 7.717457 2.875532 4.827909 6.632502 26 C 4.034173 4.378972 4.429815 11.345653 4.667259 27 C 4.409649 4.486984 5.192894 11.526331 4.793372 28 C 5.493271 5.065067 6.538874 12.842705 5.642463 29 C 6.183158 5.524652 7.208200 13.923976 6.315790 30 C 5.922268 5.433301 6.683942 13.784517 6.220323 31 C 4.914844 4.879248 5.358007 12.559789 5.444256 32 H 2.098004 2.150684 6.344544 9.601167 1.080948 33 H 3.229866 2.145189 6.157195 12.251856 3.146155 34 H 3.230468 5.010923 1.933012 8.156672 4.366454 35 H 5.091318 6.136742 3.316960 10.938492 6.148906 36 H 6.924951 8.953044 3.344976 7.700965 8.222043 37 H 6.892921 9.094254 4.065645 5.629524 8.089929 38 H 8.066776 10.291209 5.831111 3.485881 9.097248 39 H 6.604205 8.657362 4.894090 3.488859 7.457284 40 H 5.119145 7.208086 2.530723 5.641237 6.205988 41 H 4.202001 4.550503 4.944996 10.729440 4.595770 42 H 7.129338 6.249633 8.280943 14.926803 7.140280 43 H 6.715140 6.103018 7.438729 14.689733 6.986880 44 H 3.263698 3.958505 4.077598 10.951243 4.120687 45 H 2.520374 4.181392 2.755488 9.195453 3.746158 46 H 5.635926 6.957632 3.005713 9.656286 6.662365 47 H 6.638057 7.923502 3.472894 10.549286 7.743679 48 H 6.092839 6.951970 4.187349 11.338543 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562068 1.535127 0.000000 16 C 5.460384 2.976454 2.526699 1.506845 2.481719 17 C 7.236353 4.808044 4.826091 3.916754 4.665896 18 C 6.680746 4.390959 4.277090 3.673236 4.351179 19 C 10.349745 8.951812 8.927773 8.921265 9.276832 20 C 7.383732 5.363035 5.287829 4.937676 5.488938 21 C 8.362298 6.396941 6.525170 6.143801 6.775064 22 C 9.233757 7.471601 7.589848 7.341023 7.892040 23 C 9.233183 7.660966 7.624628 7.539663 7.941807 24 C 8.356028 6.823510 6.599956 6.600225 6.884449 25 C 7.388623 5.631523 5.348158 5.240418 5.573914 26 C 3.311830 2.515273 1.525467 2.537207 2.998824 27 C 3.728503 3.582608 2.535950 3.621159 3.663565 28 C 4.389203 4.717836 3.805916 4.764107 4.653951 29 C 4.697244 5.075126 4.347947 5.118542 5.094459 30 C 4.367901 4.385602 3.844191 4.417132 4.637186 31 C 3.678111 3.103678 2.557356 3.122478 3.617057 32 H 3.130481 4.461633 5.222119 6.633790 7.634832 33 H 1.080397 2.862560 3.591017 4.876495 5.919298 34 H 4.378163 2.658181 1.930824 2.489940 3.086004 35 H 4.917051 2.740300 2.164063 1.091867 2.153751 36 H 8.159790 5.769121 5.885548 4.952576 5.662548 37 H 8.604630 6.548556 6.813265 6.306128 7.047892 38 H 10.066956 8.330095 8.549218 8.270340 8.869597 39 H 8.604170 7.280096 6.942025 7.076631 7.227367 40 H 6.845675 5.148802 4.635741 4.618395 4.802850 41 H 4.016008 3.827847 2.732284 3.865169 3.817036 42 H 5.527473 6.121990 5.430737 6.168616 6.057669 43 H 5.013235 5.061997 4.689609 5.088483 5.348189 44 H 2.725999 1.089814 2.184532 2.816715 4.228147 45 H 3.299219 1.089354 2.176918 2.735601 4.181210 46 H 6.069623 4.220292 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295907 6.771167 27 C 4.878296 7.245452 6.566108 10.540949 7.384106 28 C 6.127901 8.532495 7.914709 11.877404 8.761554 29 C 6.575930 8.988853 8.556218 12.919437 9.553524 30 C 5.869398 8.216846 7.963503 12.729698 9.095427 31 C 4.530376 6.859202 6.612006 11.484813 7.766191 32 H 6.772558 7.962727 7.060494 8.854779 7.138072 33 H 5.741495 7.651111 7.229807 11.268219 8.081977 34 H 2.451169 4.201302 3.186770 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786972 6.927985 42 H 7.639254 10.054216 9.631883 13.937846 10.623508 43 H 6.509482 8.771564 8.658745 13.616883 9.865589 44 H 3.391321 5.163543 5.013872 9.865003 6.126696 45 H 2.566225 3.952375 3.545709 8.111441 4.479859 46 H 2.769555 4.794067 4.199602 8.596587 5.102677 47 H 2.685484 4.465466 4.391186 9.443554 5.585746 48 H 3.436835 5.699223 5.407532 10.257525 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075600 9.032092 7.931292 6.723575 27 C 8.708503 9.616679 9.375174 8.161162 7.077487 28 C 10.088632 10.998332 10.734666 9.499880 8.439007 29 C 10.842945 11.851619 11.714369 10.535078 9.393698 30 C 10.318477 11.425880 11.450525 10.366116 9.137300 31 C 8.964459 10.094442 10.178189 9.144781 7.885514 32 H 7.904228 8.342049 8.066662 7.310012 6.814864 33 H 9.087716 10.044239 10.101186 9.207070 8.159280 34 H 5.113546 6.002992 5.845742 4.732420 3.546450 35 H 6.797440 8.066001 8.394745 7.543185 6.170652 36 H 2.929041 4.246079 5.260283 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271303 9.065232 8.692094 7.425249 6.442465 42 H 11.919792 12.917800 12.752301 11.552658 10.432631 43 H 11.041170 12.200674 12.309053 11.271458 10.010175 44 H 7.081485 8.234129 8.545219 7.775768 6.546552 45 H 5.411428 6.506043 6.802096 6.089268 4.906376 46 H 6.455912 7.444836 7.324665 6.170927 4.939792 47 H 6.780478 7.938250 8.093234 7.130935 5.817641 48 H 7.837402 8.942075 8.944599 7.837219 6.554288 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638038 5.628049 6.451520 7.214101 7.222860 33 H 3.154583 3.663399 4.068297 4.068389 3.605796 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092299 36 H 7.308902 8.320946 9.602677 10.028798 9.212821 37 H 8.334131 9.147350 10.513020 11.153255 10.504693 38 H 10.051036 10.637752 12.021088 12.844289 12.372095 39 H 8.156037 8.202207 9.488762 10.616709 10.588981 40 H 5.909360 6.146836 7.486501 8.491043 8.327078 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913688 4.968192 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319652 3.649655 4.729932 5.436234 5.220041 47 H 4.008903 4.725184 5.635940 5.959916 5.408475 48 H 2.672601 3.194833 3.928990 4.239610 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996791 4.958488 0.000000 35 H 2.825995 7.126516 4.790437 3.490808 0.000000 36 H 7.857978 8.771452 8.579807 5.241507 5.210259 37 H 9.129046 8.364938 9.264305 5.641467 6.806732 38 H 11.025367 9.094112 10.880908 7.025237 8.932639 39 H 9.443117 7.357995 9.480482 5.016873 8.082115 40 H 7.133603 6.455989 7.577515 2.762997 5.631868 41 H 3.363282 5.287724 4.219916 3.180649 4.520110 42 H 3.383830 7.994888 4.832787 6.932984 6.050648 43 H 2.132291 8.009858 4.112021 6.554897 4.560614 44 H 2.795305 5.157569 2.687343 3.642212 2.566844 45 H 4.096929 4.596039 3.788581 2.556630 3.026862 46 H 4.243604 7.405493 6.247121 2.661319 3.059937 47 H 4.431358 8.590075 6.841757 3.892258 2.515895 48 H 3.072642 7.889577 5.747165 3.761497 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821459 10.108618 7.363614 5.465900 42 H 11.090128 12.235559 13.915620 11.593424 9.509793 43 H 9.718464 11.143419 13.114943 11.547308 9.242502 44 H 6.059232 7.091803 9.038691 8.290293 6.108940 45 H 4.860868 5.513451 7.322385 6.659476 4.598412 46 H 5.801909 6.886822 8.469251 6.397749 4.060306 47 H 5.352687 6.962112 8.866995 7.550234 5.159924 48 H 6.692471 8.111261 9.929698 8.104847 5.718839 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066507 1.770685 0.000000 46 H 3.490947 6.390436 6.053679 4.763554 4.408176 47 H 4.893988 6.873572 5.987125 4.914534 4.827102 48 H 3.557204 5.135108 4.549717 4.420179 4.743271 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778735761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000006 -0.000006 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2449 1408. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000250 -0.000000053 2 9 0.000000308 0.000000667 0.000000344 3 9 0.000000131 0.000000635 0.000000081 4 8 -0.000000021 0.000000060 0.000000029 5 7 0.000000228 0.000000398 0.000000316 6 7 0.000000618 -0.000000601 0.000000446 7 7 0.000000102 0.000000087 0.000000617 8 7 -0.000000138 -0.000000198 -0.000000224 9 7 -0.000000507 -0.000001458 -0.000000729 10 6 0.000000292 -0.000000553 0.000000592 11 6 0.000000663 -0.000000078 0.000000421 12 6 0.000000115 -0.000000098 0.000000306 13 6 0.000000136 0.000000420 0.000000111 14 6 -0.000000015 0.000000329 0.000000059 15 6 -0.000000148 0.000000597 -0.000000172 16 6 -0.000000293 0.000000200 -0.000000247 17 6 -0.000000176 -0.000000050 -0.000000251 18 6 -0.000000198 -0.000000262 -0.000000076 19 6 -0.000000370 -0.000001278 -0.000000583 20 6 -0.000000256 -0.000000466 -0.000000256 21 6 -0.000000239 -0.000000656 -0.000000430 22 6 -0.000000178 -0.000000973 -0.000000455 23 6 -0.000000469 -0.000000954 -0.000000503 24 6 -0.000000402 -0.000000824 -0.000000519 25 6 -0.000000237 -0.000000609 -0.000000427 26 6 0.000000082 0.000000482 0.000000179 27 6 0.000000153 0.000000445 0.000000021 28 6 0.000000059 0.000000645 0.000000352 29 6 0.000000201 0.000000895 0.000000254 30 6 0.000000306 0.000000875 0.000000368 31 6 0.000000151 0.000000719 0.000000406 32 1 0.000000433 -0.000000531 0.000000506 33 1 0.000000531 0.000000226 0.000000749 34 1 -0.000000054 -0.000000062 -0.000000144 35 1 0.000000029 0.000000523 0.000000058 36 1 -0.000000111 -0.000000163 -0.000000213 37 1 -0.000000167 -0.000000604 -0.000000272 38 1 -0.000000274 -0.000001057 -0.000000437 39 1 -0.000000420 -0.000000885 -0.000000578 40 1 -0.000000323 -0.000000413 -0.000000432 41 1 -0.000000008 0.000000310 0.000000011 42 1 0.000000244 0.000001023 0.000000383 43 1 0.000000321 0.000001044 0.000000501 44 1 0.000000287 0.000000242 0.000000409 45 1 0.000000216 0.000000029 0.000000301 46 1 -0.000000254 0.000000386 -0.000000332 47 1 -0.000000259 0.000000595 -0.000000313 48 1 -0.000000142 0.000000690 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000076 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= 3.68D-11 DEPred=-7.79D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00266 0.00288 0.00367 0.00471 0.00779 Eigenvalues --- 0.00984 0.01038 0.01162 0.01517 0.01653 Eigenvalues --- 0.01823 0.01906 0.02010 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02220 0.02222 0.02232 Eigenvalues --- 0.02237 0.02240 0.02256 0.02263 0.02273 Eigenvalues --- 0.02289 0.02299 0.02309 0.02335 0.02340 Eigenvalues --- 0.02489 0.02513 0.02606 0.03307 0.04439 Eigenvalues --- 0.04635 0.04965 0.05129 0.05419 0.05520 Eigenvalues --- 0.05613 0.05996 0.06666 0.06762 0.07159 Eigenvalues --- 0.07388 0.08456 0.08647 0.09552 0.12560 Eigenvalues --- 0.15010 0.15441 0.15766 0.15930 0.15987 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16014 Eigenvalues --- 0.16031 0.16071 0.16173 0.17380 0.17634 Eigenvalues --- 0.18906 0.19209 0.21212 0.21941 0.22082 Eigenvalues --- 0.22663 0.23033 0.23226 0.23431 0.23729 Eigenvalues --- 0.24126 0.24580 0.24849 0.24975 0.25017 Eigenvalues --- 0.25085 0.25514 0.25830 0.25983 0.26778 Eigenvalues --- 0.28202 0.29371 0.29610 0.30276 0.30901 Eigenvalues --- 0.33067 0.33790 0.33824 0.34547 0.34700 Eigenvalues --- 0.34791 0.34939 0.34997 0.35329 0.35494 Eigenvalues --- 0.35533 0.35561 0.35571 0.35597 0.35639 Eigenvalues --- 0.35884 0.36025 0.36164 0.36266 0.36439 Eigenvalues --- 0.38332 0.40325 0.40575 0.42601 0.42731 Eigenvalues --- 0.43165 0.43600 0.45816 0.46120 0.46557 Eigenvalues --- 0.47121 0.47284 0.47664 0.47819 0.47996 Eigenvalues --- 0.48574 0.48946 0.49655 0.51043 0.52441 Eigenvalues --- 0.52726 0.53324 0.53956 0.55816 0.59871 Eigenvalues --- 0.64176 0.66823 1.29858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.18080431D-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= 2.66139831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.975600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976547 7.927036 6.670896 2 9 0 -1.997756 10.815087 2.821747 3 9 0 2.359749 9.388048 -0.061910 4 8 0 1.085629 8.421238 4.461233 5 7 0 1.126769 11.192988 5.092102 6 7 0 2.133678 10.914659 5.950870 7 7 0 2.715806 12.606119 4.574905 8 7 0 -0.490483 7.381926 6.489616 9 7 0 3.766020 4.254056 11.994206 10 6 0 3.058697 11.785241 5.601500 11 6 0 1.495572 12.200638 4.282502 12 6 0 -0.102810 10.427992 5.112373 13 6 0 -0.055572 9.191725 4.175586 14 6 0 -1.349478 8.336407 4.371339 15 6 0 -1.363205 7.113820 3.443057 16 6 0 -1.475572 7.878471 5.801366 17 6 0 -2.192668 7.231331 8.033142 18 6 0 -0.873233 7.015049 7.765431 19 6 0 2.983995 4.723188 11.281809 20 6 0 0.122013 6.432871 8.683171 21 6 0 -0.114139 6.374137 10.060774 22 6 0 0.817847 5.812398 10.915240 23 6 0 2.013692 5.303854 10.399539 24 6 0 2.264823 5.364865 9.026416 25 6 0 1.323764 5.925774 8.179831 26 6 0 0.065316 9.651160 2.725981 27 6 0 1.174702 9.300939 1.960740 28 6 0 1.276533 9.742013 0.653133 29 6 0 0.310464 10.530607 0.055142 30 6 0 -0.801522 10.887482 0.807237 31 6 0 -0.900505 10.445490 2.113006 32 1 0 4.012330 11.835312 6.107982 33 1 0 0.851194 12.602858 3.514223 34 1 0 0.925574 7.985644 5.320490 35 1 0 -2.207845 8.969381 4.137407 36 1 0 -2.742824 7.006237 8.933932 37 1 0 -1.027309 6.785543 10.475287 38 1 0 0.628423 5.772834 11.981492 39 1 0 3.192694 4.971030 8.628291 40 1 0 1.513344 5.968179 7.114576 41 1 0 1.952447 8.686514 2.392893 42 1 0 0.429445 10.854616 -0.971496 43 1 0 -1.592425 11.502721 0.395399 44 1 0 -0.928573 11.082698 4.834579 45 1 0 -0.245200 10.104480 6.142789 46 1 0 -0.478079 6.499638 3.616356 47 1 0 -2.251502 6.506124 3.627327 48 1 0 -1.372629 7.422589 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910684 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650605 4.233874 4.797596 0.000000 5 N 5.476882 3.880718 5.598383 2.842936 0.000000 6 N 5.963114 5.183635 6.207671 3.087810 1.352337 7 N 7.660932 5.338448 5.655334 4.492619 2.188486 8 N 2.551573 5.245163 7.420974 2.771035 4.369524 9 N 9.342945 12.665001 13.178977 9.016407 10.136738 10 C 7.242480 5.851149 6.189449 4.063216 2.083890 11 C 6.630834 4.031985 5.247036 3.805767 1.344183 12 C 4.116083 2.997937 5.823992 2.421453 1.448273 13 C 4.044516 2.870586 4.881464 1.406266 2.498597 14 C 2.846560 2.994220 5.875203 2.438242 3.848552 15 C 3.699073 3.806318 5.596186 2.956825 5.055584 16 C 1.735330 4.215984 7.167044 2.941140 4.273319 17 C 1.718774 6.327711 9.534454 4.992158 5.946688 18 C 2.540405 6.335996 8.794917 4.090505 5.348071 19 C 8.188603 11.554294 12.281310 7.987466 9.144401 20 C 3.985330 7.619286 9.498262 4.765177 6.046819 21 C 4.700654 8.699055 10.847696 6.081523 7.031989 22 C 6.073185 9.922658 11.647341 6.966488 7.934425 23 C 6.759168 10.192563 11.235761 6.770736 7.977307 24 C 6.291674 9.293676 9.939452 5.618969 7.123273 25 C 4.977411 7.977904 8.999273 4.484643 6.108717 26 C 5.271422 2.370688 3.620219 2.358993 3.017026 27 C 6.426978 3.619180 2.345856 2.652221 3.658903 28 C 7.589224 4.071284 1.345338 4.035161 4.672495 29 C 7.832703 3.614266 2.349193 4.946105 5.145491 30 C 6.919355 2.344028 3.605184 4.795350 4.708684 31 C 5.605973 1.357527 4.059273 3.681915 3.680164 32 H 8.027197 6.925412 6.840153 4.788869 3.125869 33 H 6.817587 3.433972 5.039788 4.293918 2.133864 34 H 4.129598 4.774444 5.744025 0.976566 3.221753 35 H 2.845339 2.276341 6.218718 3.354444 4.120135 36 H 2.454349 7.240253 10.612938 6.055107 6.874757 37 H 4.424469 8.703773 11.370037 6.580946 7.283152 38 H 6.770438 10.780634 12.692943 7.986074 8.780098 39 H 7.115400 9.737029 9.783836 5.805862 7.448855 40 H 4.918648 7.365373 7.994614 3.638773 5.615912 41 H 6.570624 4.507643 2.585363 2.258269 3.774902 42 H 8.864405 4.503506 2.589255 5.988861 6.112935 43 H 7.354127 2.554271 4.505624 5.761816 5.435897 44 H 4.186223 2.294833 6.136816 3.358537 2.074346 45 H 3.532763 3.821745 6.767372 2.726177 2.042325 46 H 4.196430 4.643697 5.470451 2.617546 5.175026 47 H 3.436276 4.390957 6.571118 3.936941 5.960282 48 H 4.593241 3.475730 4.882340 3.362088 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433584 6.421729 0.000000 9 N 9.140574 11.220782 7.629017 0.000000 10 C 1.317434 1.358423 5.724912 9.903825 0.000000 11 C 2.200994 1.318667 5.660014 11.303694 2.087024 12 C 2.437581 3.602458 3.365354 10.022224 3.475125 13 C 3.303476 4.415663 2.969724 10.005797 4.296304 14 C 4.612448 5.899018 2.477096 10.046990 5.730598 15 C 5.741401 6.934317 3.180416 10.373493 6.784856 16 C 4.718842 6.436032 1.300248 8.886053 5.988522 17 C 6.051449 8.058590 2.302734 7.749849 7.363954 18 C 5.247961 7.370259 1.381593 6.857718 6.549611 19 C 8.214393 10.353506 6.488913 1.157220 9.063337 20 C 5.621270 7.855864 2.467293 5.384141 6.838762 21 C 6.523828 8.771599 3.729670 4.825820 7.696237 22 C 7.239436 9.484552 4.874555 3.504900 8.302535 23 C 7.161437 9.367091 5.086922 2.591465 8.131519 24 C 6.346369 8.512056 4.253892 3.506461 7.319940 25 C 5.523876 7.717531 2.875535 4.827910 6.632582 26 C 4.034162 4.378972 4.429818 11.345658 4.667252 27 C 4.409633 4.486989 5.192896 11.526336 4.793363 28 C 5.493252 5.065067 6.538876 12.842709 5.642449 29 C 6.183140 5.524643 7.208202 13.923980 6.315773 30 C 5.922254 5.433288 6.683943 13.784522 6.220306 31 C 4.914833 4.879239 5.358009 12.559794 5.444245 32 H 2.098004 2.150684 6.344574 9.601237 1.080948 33 H 3.229865 2.145189 6.157206 12.251890 3.146155 34 H 3.230483 5.010949 1.933016 8.156677 4.366476 35 H 5.091323 6.136742 3.316962 10.938494 6.148910 36 H 6.924932 8.953013 3.344976 7.700963 8.222021 37 H 6.892880 9.094203 4.065640 5.629524 8.089884 38 H 8.066757 10.291185 5.831109 3.485880 9.097229 39 H 6.604303 8.657479 4.894093 3.488859 7.457406 40 H 5.119247 7.208196 2.530727 5.641237 6.206104 41 H 4.201985 4.550516 4.944997 10.729443 4.595766 42 H 7.129318 6.249622 8.280945 14.926807 7.140260 43 H 6.715127 6.103001 7.438731 14.689739 6.986863 44 H 3.263698 3.958502 4.077596 10.951248 4.120686 45 H 2.520374 4.181389 2.755495 9.195457 3.746156 46 H 5.635924 6.957645 3.005696 9.656261 6.662371 47 H 6.638059 7.923508 3.472883 10.549267 7.743684 48 H 6.092832 6.951973 4.187337 11.338524 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386893 1.551824 0.000000 14 C 4.799426 2.545199 1.563356 0.000000 15 C 5.895167 3.919049 2.562067 1.535127 0.000000 16 C 5.460383 2.976448 2.526697 1.506845 2.481721 17 C 7.236327 4.808018 4.826082 3.916754 4.665908 18 C 6.680746 4.390950 4.277087 3.673235 4.351177 19 C 10.349781 8.951821 8.927777 8.921263 9.276815 20 C 7.383745 5.363034 5.287829 4.937674 5.488930 21 C 8.362279 6.396917 6.525157 6.143796 6.775063 22 C 9.233749 7.471585 7.589838 7.341019 7.892034 23 C 9.233213 7.660973 7.624631 7.539661 7.941792 24 C 8.356092 6.823539 6.599973 6.600226 6.884427 25 C 7.388682 5.631553 5.348176 5.240419 5.573893 26 C 3.311832 2.515274 1.525467 2.537207 2.998827 27 C 3.728511 3.582607 2.535950 3.621159 3.663567 28 C 4.389207 4.717836 3.805916 4.764108 4.653955 29 C 4.697240 5.075127 4.347947 5.118543 5.094464 30 C 4.367892 4.385604 3.844191 4.417133 4.637193 31 C 3.678104 3.103680 2.557357 3.122479 3.617064 32 H 3.130481 4.461633 5.222120 6.633796 7.634834 33 H 1.080397 2.862559 3.591024 4.876495 5.919304 34 H 4.378184 2.658185 1.930824 2.489936 3.085991 35 H 4.917049 2.740306 2.164064 1.091867 2.153751 36 H 8.159755 5.769089 5.885537 4.952577 5.662564 37 H 8.604579 6.548510 6.813239 6.306121 7.047897 38 H 10.066930 8.330066 8.549201 8.270334 8.869594 39 H 8.604263 7.280142 6.942052 7.076633 7.227339 40 H 6.845766 5.148855 4.635775 4.618399 4.802820 41 H 4.016022 3.827845 2.732283 3.865169 3.817035 42 H 5.527468 6.121991 5.430737 6.168617 6.057675 43 H 5.013222 5.062000 4.689609 5.088484 5.348197 44 H 2.725997 1.089814 2.184533 2.816712 4.228147 45 H 3.299218 1.089354 2.176918 2.735607 4.181212 46 H 6.069634 4.220291 2.781830 2.168653 1.091192 47 H 6.848161 4.712036 3.512142 2.171897 1.091935 48 H 5.883325 4.245126 2.833687 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792678 24 C 5.541635 4.933509 3.763056 2.452703 2.418696 25 C 4.160097 3.753838 2.486976 3.718178 1.398108 26 C 3.869723 6.254600 5.764201 10.295911 6.771167 27 C 4.878296 7.245449 6.566107 10.540952 7.384107 28 C 6.127902 8.532492 7.914709 11.877407 8.761555 29 C 6.575929 8.988848 8.556217 12.919440 9.553525 30 C 5.869396 8.216838 7.963500 12.729702 9.095427 31 C 4.530374 6.859192 6.612002 11.484817 7.766191 32 H 6.772568 7.962719 7.060510 8.854844 7.138104 33 H 5.741489 7.651080 7.229801 11.268248 8.081983 34 H 2.451169 4.201298 3.186769 7.100566 3.790044 35 H 2.120158 4.265888 4.331646 9.799379 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820889 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644701 2.672083 3.401621 39 H 6.183642 5.870715 4.631880 2.673226 3.401334 40 H 3.782507 4.021672 2.686131 4.591149 2.147611 41 H 4.901218 7.149262 6.296223 9.786975 6.927986 42 H 7.639254 10.054212 9.631881 13.937849 10.623509 43 H 6.509480 8.771555 8.658742 13.616887 9.865589 44 H 3.391306 5.163504 5.013853 9.865006 6.126686 45 H 2.566223 3.952347 3.545698 8.111444 4.479854 46 H 2.769556 4.794078 4.199597 8.596563 5.102664 47 H 2.685488 4.465489 4.391188 9.443536 5.585740 48 H 3.436835 5.699234 5.407529 10.257506 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035563 9.075591 9.032095 7.931308 6.723591 27 C 8.708492 9.616669 9.375176 8.161178 7.077504 28 C 10.088621 10.998323 10.734668 9.499896 8.439023 29 C 10.842933 11.851610 11.714371 10.535093 9.393713 30 C 10.318465 11.425871 11.450528 10.366131 9.137315 31 C 8.964447 10.094434 10.178192 9.144796 7.885530 32 H 7.904223 8.342058 8.066719 7.310112 6.814953 33 H 9.087693 10.044227 10.101210 9.207126 8.159330 34 H 5.113536 6.002985 5.845746 4.732437 3.546471 35 H 6.797439 8.066001 8.394747 7.543189 6.170657 36 H 2.929046 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271291 9.065222 8.692096 7.425265 6.442483 42 H 11.919780 12.917790 12.752304 11.552672 10.432645 43 H 11.041158 12.200665 12.309056 11.271473 10.010189 44 H 7.081453 8.234105 8.545218 7.775789 6.546573 45 H 5.411399 6.506022 6.802097 6.089292 4.906402 46 H 6.455906 7.444825 7.324643 6.170897 4.939763 47 H 6.780485 7.938251 8.093219 7.130906 5.817613 48 H 7.837398 8.942068 8.944582 7.837197 6.554267 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638029 5.628037 6.451501 7.214080 7.222842 33 H 3.154591 3.663418 4.068314 4.068397 3.605794 34 H 3.200854 3.616626 4.999223 5.880398 5.636752 35 H 2.761196 4.036016 4.987787 5.044224 4.092296 36 H 7.308894 8.320942 9.602674 10.028792 9.212811 37 H 8.334107 9.147327 10.512998 11.153232 10.504669 38 H 10.051020 10.637736 12.021072 12.844273 12.372079 39 H 8.156064 8.202235 9.488789 10.616734 10.589006 40 H 5.909391 6.146869 7.486531 8.491070 8.327104 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735562 3.982132 4.913697 4.968203 4.034071 45 H 3.460707 4.489023 5.708185 6.127789 5.421319 46 H 3.319659 3.649663 4.729943 5.436245 5.220052 47 H 4.008905 4.725185 5.635942 5.959919 5.408479 48 H 2.672602 3.194831 3.928991 4.239615 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482854 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996814 4.958507 0.000000 35 H 2.825993 7.126521 4.790431 3.490807 0.000000 36 H 7.857966 8.771435 8.579765 5.241502 5.210258 37 H 9.129022 8.364896 9.264251 5.641448 6.806728 38 H 11.025351 9.094097 10.880878 7.025225 8.932637 39 H 9.443142 7.358134 9.480565 5.016900 8.082121 40 H 7.133630 6.456115 7.577595 2.763039 5.631873 41 H 3.363282 5.287716 4.219939 3.180646 4.520107 42 H 3.383830 7.994864 4.832794 6.932981 6.050645 43 H 2.132291 8.009838 4.112012 6.554897 4.560611 44 H 2.795314 5.157568 2.687339 3.642213 2.566845 45 H 4.096934 4.596037 3.788579 2.556629 3.026876 46 H 4.243613 7.405498 6.247134 2.661302 3.059937 47 H 4.431361 8.590080 6.841759 3.892247 2.515894 48 H 3.072649 7.889572 5.747171 3.761481 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316781 0.000000 38 H 4.708951 2.456763 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291548 4.950568 2.471003 0.000000 41 H 8.225211 8.821436 10.108601 7.363642 5.465935 42 H 11.090123 12.235536 13.915603 11.593449 9.509819 43 H 9.718453 11.143396 13.114928 11.547332 9.242527 44 H 6.059186 7.091748 9.038655 8.290331 6.108982 45 H 4.860834 5.513400 7.322352 6.659515 4.598460 46 H 5.801924 6.886823 8.469244 6.397711 4.060265 47 H 5.352716 6.962132 8.867004 7.550194 5.159879 48 H 6.692486 8.111263 9.929694 8.104819 5.718811 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472562 5.967138 4.508152 0.000000 45 H 4.571871 7.185465 6.066514 1.770685 0.000000 46 H 3.490952 6.390448 6.053691 4.763555 4.408172 47 H 4.893987 6.873575 5.987130 4.914532 4.827106 48 H 3.557197 5.135113 4.549727 4.420184 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777173139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000000 0.000012 -0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2410 2232. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 0.000000200 0.000000009 2 9 0.000000449 0.000000649 0.000000377 3 9 0.000000331 0.000000560 -0.000000077 4 8 0.000000222 -0.000000299 0.000000157 5 7 -0.000000013 0.000000200 0.000000238 6 7 0.000000573 -0.000000128 0.000000569 7 7 0.000000855 -0.000000269 0.000000582 8 7 -0.000000439 0.000000213 -0.000000448 9 7 -0.000000628 -0.000001348 -0.000000881 10 6 0.000000291 -0.000000398 0.000000488 11 6 0.000000153 -0.000000232 0.000000942 12 6 0.000000339 -0.000000381 0.000000086 13 6 -0.000000327 0.000000712 0.000000026 14 6 0.000000157 0.000000401 0.000000087 15 6 -0.000000290 0.000000696 -0.000000096 16 6 0.000000455 -0.000000100 0.000000015 17 6 -0.000000331 -0.000000074 -0.000000302 18 6 -0.000000096 -0.000000273 -0.000000092 19 6 -0.000000235 -0.000001423 -0.000000390 20 6 -0.000000218 -0.000000484 -0.000000305 21 6 -0.000000244 -0.000000701 -0.000000431 22 6 -0.000000213 -0.000000976 -0.000000562 23 6 -0.000000444 -0.000000938 -0.000000507 24 6 -0.000000484 -0.000000710 -0.000000541 25 6 -0.000000208 -0.000000589 -0.000000422 26 6 0.000000006 0.000000512 0.000000199 27 6 0.000000331 0.000000370 -0.000000021 28 6 -0.000000365 0.000000753 0.000000638 29 6 0.000000352 0.000000908 0.000000074 30 6 0.000000397 0.000000831 0.000000371 31 6 0.000000023 0.000000720 0.000000511 32 1 0.000000412 -0.000000501 0.000000474 33 1 0.000000465 0.000000388 0.000000552 34 1 -0.000000001 -0.000000052 -0.000000078 35 1 -0.000000021 0.000000619 0.000000048 36 1 -0.000000147 -0.000000213 -0.000000201 37 1 -0.000000210 -0.000000665 -0.000000225 38 1 -0.000000320 -0.000001098 -0.000000412 39 1 -0.000000379 -0.000000850 -0.000000595 40 1 -0.000000271 -0.000000390 -0.000000430 41 1 -0.000000050 0.000000360 -0.000000039 42 1 0.000000204 0.000001019 0.000000423 43 1 0.000000283 0.000001058 0.000000504 44 1 0.000000240 0.000000334 0.000000260 45 1 0.000000173 -0.000000001 0.000000297 46 1 -0.000000225 0.000000387 -0.000000326 47 1 -0.000000248 0.000000567 -0.000000315 48 1 -0.000000127 0.000000635 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001423 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000095 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 DE= -1.82D-11 DEPred=-2.98D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00257 0.00303 0.00311 0.00377 0.00788 Eigenvalues --- 0.00986 0.01022 0.01138 0.01505 0.01649 Eigenvalues --- 0.01822 0.01908 0.01992 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02220 0.02222 0.02232 Eigenvalues --- 0.02237 0.02239 0.02257 0.02263 0.02273 Eigenvalues --- 0.02290 0.02299 0.02309 0.02339 0.02369 Eigenvalues --- 0.02497 0.02515 0.02632 0.03310 0.04408 Eigenvalues --- 0.04702 0.04991 0.05134 0.05435 0.05524 Eigenvalues --- 0.05612 0.06003 0.06667 0.06752 0.07255 Eigenvalues --- 0.07496 0.08466 0.08668 0.09544 0.12648 Eigenvalues --- 0.15078 0.15458 0.15783 0.15933 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16010 0.16014 Eigenvalues --- 0.16030 0.16064 0.16170 0.17420 0.17827 Eigenvalues --- 0.18953 0.19309 0.20921 0.21931 0.22030 Eigenvalues --- 0.22497 0.23033 0.23306 0.23422 0.23769 Eigenvalues --- 0.24121 0.24556 0.24846 0.24981 0.25019 Eigenvalues --- 0.25094 0.25508 0.25787 0.25994 0.26607 Eigenvalues --- 0.28386 0.29416 0.29608 0.30326 0.31310 Eigenvalues --- 0.33070 0.33661 0.33810 0.34564 0.34695 Eigenvalues --- 0.34814 0.34946 0.35020 0.35367 0.35498 Eigenvalues --- 0.35534 0.35566 0.35572 0.35598 0.35649 Eigenvalues --- 0.35945 0.36080 0.36149 0.36240 0.36456 Eigenvalues --- 0.38368 0.40347 0.40568 0.42605 0.42715 Eigenvalues --- 0.43201 0.43614 0.45940 0.46122 0.46487 Eigenvalues --- 0.47076 0.47286 0.47642 0.47927 0.48024 Eigenvalues --- 0.48589 0.48948 0.49869 0.51130 0.52334 Eigenvalues --- 0.52734 0.53296 0.53932 0.55868 0.59843 Eigenvalues --- 0.64384 0.66682 1.29907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.08287687D-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= 2.57125438D-03 Quartic linear search produced a step of -0.30107. Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 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-0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.730073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976545 7.927046 6.670900 2 9 0 -1.997753 10.815087 2.821749 3 9 0 2.359749 9.388045 -0.061910 4 8 0 1.085632 8.421240 4.461237 5 7 0 1.126765 11.192995 5.092099 6 7 0 2.133681 10.914666 5.950860 7 7 0 2.715800 12.606126 4.574891 8 7 0 -0.490483 7.381927 6.489619 9 7 0 3.766015 4.254041 11.994203 10 6 0 3.058697 11.785248 5.601484 11 6 0 1.495564 12.200646 4.282498 12 6 0 -0.102810 10.427995 5.112372 13 6 0 -0.055570 9.191727 4.175588 14 6 0 -1.349475 8.336409 4.371342 15 6 0 -1.363199 7.113819 3.443063 16 6 0 -1.475570 7.878475 5.801369 17 6 0 -2.192668 7.231338 8.033145 18 6 0 -0.873234 7.015052 7.765434 19 6 0 2.983990 4.723177 11.281808 20 6 0 0.122011 6.432870 8.683173 21 6 0 -0.114144 6.374127 10.060775 22 6 0 0.817842 5.812385 10.915240 23 6 0 2.013689 5.303846 10.399539 24 6 0 2.264822 5.364866 9.026417 25 6 0 1.323765 5.925778 8.179833 26 6 0 0.065318 9.651160 2.725982 27 6 0 1.174704 9.300939 1.960741 28 6 0 1.276534 9.742011 0.653133 29 6 0 0.310465 10.530603 0.055141 30 6 0 -0.801520 10.887480 0.807238 31 6 0 -0.900503 10.445489 2.113007 32 1 0 4.012334 11.835320 6.107959 33 1 0 0.851180 12.602867 3.514223 34 1 0 0.925576 7.985646 5.320494 35 1 0 -2.207842 8.969381 4.137406 36 1 0 -2.742824 7.006246 8.933936 37 1 0 -1.027316 6.785528 10.475289 38 1 0 0.628415 5.772813 11.981491 39 1 0 3.192695 4.971035 8.628292 40 1 0 1.513347 5.968190 7.114578 41 1 0 1.952450 8.686514 2.392894 42 1 0 0.429445 10.854612 -0.971497 43 1 0 -1.592425 11.502717 0.395399 44 1 0 -0.928575 11.082698 4.834576 45 1 0 -0.245200 10.104485 6.142790 46 1 0 -0.478073 6.499638 3.616367 47 1 0 -2.251496 6.506123 3.627333 48 1 0 -1.372621 7.422584 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910680 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650604 4.233874 4.797599 0.000000 5 N 5.476878 3.880712 5.598384 2.842940 0.000000 6 N 5.963115 5.183629 6.207664 3.087808 1.352338 7 N 7.660929 5.338437 5.655328 4.492620 2.188486 8 N 2.551573 5.245162 7.420975 2.771036 4.369530 9 N 9.342946 12.665001 13.178978 9.016406 10.136753 10 C 7.242481 5.851140 6.189438 4.063214 2.083890 11 C 6.630828 4.031975 5.247039 3.805773 1.344183 12 C 4.116079 2.997934 5.823993 2.421454 1.448273 13 C 4.044515 2.870585 4.881465 1.406267 2.498597 14 C 2.846560 2.994219 5.875203 2.438242 3.848551 15 C 3.699075 3.806320 5.596185 2.956822 5.055583 16 C 1.735330 4.215982 7.167044 2.941139 4.273319 17 C 1.718774 6.327709 9.534454 4.992158 5.946690 18 C 2.540405 6.335995 8.794919 4.090506 5.348077 19 C 8.188604 11.554295 12.281312 7.987467 9.144415 20 C 3.985330 7.619286 9.498264 4.765178 6.046828 21 C 4.700654 8.699058 10.847701 6.081526 7.032005 22 C 6.073185 9.922661 11.647345 6.966490 7.934442 23 C 6.759169 10.192564 11.235763 6.770736 7.977320 24 C 6.291674 9.293674 9.939451 5.618966 7.123281 25 C 4.977411 7.977900 8.999272 4.484640 6.108723 26 C 5.271421 2.370688 3.620220 2.358994 3.017024 27 C 6.426978 3.619180 2.345856 2.652222 3.658904 28 C 7.589223 4.071283 1.345338 4.035162 4.672494 29 C 7.832701 3.614266 2.349193 4.946107 5.145488 30 C 6.919352 2.344028 3.605184 4.795351 4.708679 31 C 5.605970 1.357526 4.059273 3.681915 3.680159 32 H 8.027200 6.925403 6.840137 4.788865 3.125870 33 H 6.817580 3.433963 5.039801 4.293927 2.133864 34 H 4.129598 4.774444 5.744027 0.976566 3.221759 35 H 2.845339 2.276340 6.218717 3.354444 4.120135 36 H 2.454349 7.240251 10.612939 6.055107 6.874759 37 H 4.424470 8.703779 11.370043 6.580952 7.283170 38 H 6.770438 10.780638 12.692949 7.986078 8.780117 39 H 7.115400 9.737024 9.783834 5.805857 7.448860 40 H 4.918649 7.365367 7.994611 3.638766 5.615912 41 H 6.570626 4.507643 2.585363 2.258271 3.774906 42 H 8.864403 4.503506 2.589255 5.988863 6.112933 43 H 7.354123 2.554271 4.505625 5.761816 5.435891 44 H 4.186216 2.294827 6.136815 3.358537 2.074346 45 H 3.532760 3.821742 6.767374 2.726178 2.042325 46 H 4.196431 4.643699 5.470453 2.617543 5.175026 47 H 3.436280 4.390959 6.571117 3.936939 5.960282 48 H 4.593244 3.475735 4.882337 3.362085 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433592 6.421735 0.000000 9 N 9.140592 11.220805 7.629016 0.000000 10 C 1.317434 1.358423 5.724919 9.903849 0.000000 11 C 2.200994 1.318668 5.660019 11.303711 2.087024 12 C 2.437582 3.602458 3.365357 10.022230 3.475126 13 C 3.303473 4.415660 2.969725 10.005798 4.296300 14 C 4.612447 5.899015 2.477096 10.046989 5.730596 15 C 5.741398 6.934313 3.180412 10.373484 6.784851 16 C 4.718845 6.436032 1.300248 8.886052 5.988523 17 C 6.051456 8.058594 2.302734 7.749851 7.363961 18 C 5.247971 7.370267 1.381593 6.857718 6.549621 19 C 8.214412 10.353528 6.488913 1.157220 9.063361 20 C 5.621284 7.855877 2.467293 5.384142 6.838778 21 C 6.523849 8.771620 3.729671 4.825820 7.696261 22 C 7.239459 9.484576 4.874555 3.504900 8.302562 23 C 7.161455 9.367112 5.086922 2.591465 8.131541 24 C 6.346379 8.512069 4.253891 3.506460 7.319953 25 C 5.523884 7.717540 2.875533 4.827909 6.632592 26 C 4.034156 4.378965 4.429819 11.345658 4.667243 27 C 4.409626 4.486983 5.192898 11.526336 4.793353 28 C 5.493244 5.065059 6.538877 12.842710 5.642437 29 C 6.183132 5.524632 7.208203 13.923981 6.315760 30 C 5.922246 5.433277 6.683944 13.784523 6.220294 31 C 4.914826 4.879228 5.358009 12.559795 5.444235 32 H 2.098004 2.150684 6.344583 9.601267 1.080948 33 H 3.229866 2.145189 6.157211 12.251906 3.146155 34 H 3.230485 5.010954 1.933017 8.156676 4.366479 35 H 5.091324 6.136739 3.316962 10.938494 6.148908 36 H 6.924940 8.953017 3.344976 7.700965 8.222029 37 H 6.892905 9.094228 4.065642 5.629525 8.089912 38 H 8.066783 10.291213 5.831109 3.485881 9.097260 39 H 6.604309 8.657488 4.894091 3.488858 7.457414 40 H 5.119246 7.208197 2.530724 5.641237 6.206104 41 H 4.201980 4.550513 4.945000 10.729444 4.595758 42 H 7.129310 6.249611 8.280946 14.926808 7.140247 43 H 6.715119 6.102988 7.438730 14.689739 6.986850 44 H 3.263701 3.958502 4.077597 10.951255 4.120688 45 H 2.520377 4.181391 2.755500 9.195465 3.746159 46 H 5.635920 6.957642 3.005689 9.656248 6.662365 47 H 6.638057 7.923505 3.472878 10.549257 7.743681 48 H 6.092827 6.951967 4.187334 11.338514 6.995827 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386893 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895166 3.919047 2.562067 1.535127 0.000000 16 C 5.460382 2.976447 2.526697 1.506845 2.481720 17 C 7.236328 4.808018 4.826082 3.916754 4.665906 18 C 6.680751 4.390953 4.277089 3.673235 4.351174 19 C 10.349798 8.951828 8.927779 8.921262 9.276807 20 C 7.383754 5.363038 5.287830 4.937673 5.488924 21 C 8.362295 6.396926 6.525161 6.143797 6.775057 22 C 9.233767 7.471594 7.589842 7.341019 7.892027 23 C 9.233228 7.660979 7.624633 7.539660 7.941784 24 C 8.356101 6.823540 6.599972 6.600223 6.884419 25 C 7.388688 5.631553 5.348174 5.240416 5.573886 26 C 3.311831 2.515273 1.525467 2.537207 2.998827 27 C 3.728513 3.582608 2.535950 3.621159 3.663567 28 C 4.389208 4.717836 3.805916 4.764107 4.653954 29 C 4.697238 5.075127 4.347948 5.118542 5.094466 30 C 4.367886 4.385602 3.844190 4.417132 4.637194 31 C 3.678098 3.103677 2.557356 3.122478 3.617065 32 H 3.130480 4.461633 5.222115 6.633794 7.634828 33 H 1.080397 2.862560 3.591027 4.876495 5.919306 34 H 4.378190 2.658187 1.930825 2.489936 3.085987 35 H 4.917046 2.740305 2.164064 1.091867 2.153751 36 H 8.159755 5.769089 5.885537 4.952577 5.662563 37 H 8.604597 6.548523 6.813246 6.306123 7.047893 38 H 10.066950 8.330078 8.549207 8.270335 8.869587 39 H 8.604270 7.280141 6.942049 7.076629 7.227330 40 H 6.845766 5.148850 4.635769 4.618394 4.802813 41 H 4.016027 3.827847 2.732285 3.865170 3.817034 42 H 5.527466 6.121990 5.430737 6.168616 6.057676 43 H 5.013214 5.061997 4.689608 5.088482 5.348198 44 H 2.725995 1.089814 2.184531 2.816708 4.228144 45 H 3.299217 1.089354 2.176918 2.735607 4.181212 46 H 6.069635 4.220289 2.781830 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883324 4.245125 2.833687 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254600 5.764202 10.295913 6.771168 27 C 4.878297 7.245449 6.566109 10.540954 7.384109 28 C 6.127901 8.532492 7.914710 11.877408 8.761556 29 C 6.575929 8.988847 8.556218 12.919442 9.553526 30 C 5.869395 8.216837 7.963500 12.729703 9.095428 31 C 4.530373 6.859191 6.612002 11.484818 7.766191 32 H 6.772571 7.962729 7.060523 8.854873 7.138123 33 H 5.741488 7.651078 7.229805 11.268264 8.081991 34 H 2.451169 4.201298 3.186770 7.100567 3.790045 35 H 2.120158 4.265889 4.331647 9.799380 5.703166 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672084 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782504 4.021674 2.686132 4.591149 2.147611 41 H 4.901219 7.149264 6.296226 9.786977 6.927989 42 H 7.639253 10.054212 9.631882 13.937850 10.623510 43 H 6.509478 8.771553 8.658741 13.616888 9.865588 44 H 3.391303 5.163502 5.013855 9.865013 6.126690 45 H 2.566223 3.952348 3.545702 8.111452 4.479860 46 H 2.769554 4.794075 4.199591 8.596551 5.102655 47 H 2.685488 4.465487 4.391184 9.443527 5.585733 48 H 3.436835 5.699233 5.407526 10.257497 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075595 9.032096 7.931306 6.723589 27 C 8.708496 9.616673 9.375178 8.161177 7.077502 28 C 10.088624 10.998326 10.734670 9.499895 8.439021 29 C 10.842937 11.851614 11.714373 10.535091 9.393711 30 C 10.318468 11.425875 11.450529 10.366129 9.137313 31 C 8.964450 10.094437 10.178193 9.144794 7.885527 32 H 7.904252 8.342091 8.066746 7.310128 6.814966 33 H 9.087706 10.044242 10.101223 9.207135 8.159337 34 H 5.113539 6.002987 5.845746 4.732435 3.546468 35 H 6.797442 8.066003 8.394747 7.543188 6.170655 36 H 2.929045 4.246082 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271296 9.065227 8.692098 7.425265 6.442482 42 H 11.919784 12.917794 12.752305 11.552671 10.432644 43 H 11.041161 12.200668 12.309057 11.271470 10.010186 44 H 7.081462 8.234115 8.545225 7.775791 6.546572 45 H 5.411410 6.506033 6.802105 6.089295 4.906403 46 H 6.455896 7.444814 7.324632 6.170886 4.939753 47 H 6.780477 7.938242 8.093210 7.130898 5.817607 48 H 7.837393 8.942061 8.944574 7.837188 6.554259 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638019 5.628024 6.451485 7.214064 7.222828 33 H 3.154596 3.663428 4.068323 4.068402 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761195 4.036016 4.987785 5.044222 4.092294 36 H 7.308893 8.320943 9.602674 10.028792 9.212809 37 H 8.334114 9.147333 10.513004 11.153238 10.504675 38 H 10.051025 10.637741 12.021077 12.844278 12.372084 39 H 8.156060 8.202231 9.488785 10.616731 10.589002 40 H 5.909385 6.146864 7.486527 8.491066 8.327099 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735560 3.982132 4.913696 4.968201 4.034068 45 H 3.460708 4.489025 5.708186 6.127789 5.421318 46 H 3.319661 3.649665 4.729945 5.436249 5.220055 47 H 4.008905 4.725184 5.635941 5.959919 5.408480 48 H 2.672603 3.194829 3.928989 4.239616 3.854515 31 32 33 34 35 31 C 0.000000 32 H 6.482842 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996816 4.958515 0.000000 35 H 2.825991 7.126520 4.790428 3.490808 0.000000 36 H 7.857965 8.771446 8.579762 5.241503 5.210259 37 H 9.129028 8.364929 9.264266 5.641453 6.806733 38 H 11.025356 9.094135 10.880896 7.025228 8.932641 39 H 9.443138 7.358145 9.480573 5.016896 8.082118 40 H 7.133624 6.456116 7.577596 2.763032 5.631870 41 H 3.363282 5.287704 4.219952 3.180649 4.520107 42 H 3.383830 7.994847 4.832798 6.932983 6.050642 43 H 2.132291 8.009825 4.112006 6.554897 4.560608 44 H 2.795311 5.157571 2.687336 3.642214 2.566842 45 H 4.096932 4.596041 3.788578 2.556632 3.026878 46 H 4.243616 7.405491 6.247139 2.661297 3.059937 47 H 4.431362 8.590076 6.841760 3.892244 2.515894 48 H 3.072653 7.889563 5.747175 3.761477 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821444 10.108607 7.363640 5.465931 42 H 11.090122 12.235543 13.915609 11.593446 9.509815 43 H 9.718450 11.143402 13.114933 11.547328 9.242521 44 H 6.059184 7.091760 9.038667 8.290331 6.108977 45 H 4.860835 5.513414 7.322365 6.659516 4.598457 46 H 5.801921 6.886815 8.469233 6.397700 4.060256 47 H 5.352715 6.962125 8.866994 7.550186 5.159874 48 H 6.692486 8.111260 9.929687 8.104809 5.718803 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472562 5.967137 4.508148 0.000000 45 H 4.571873 7.185465 6.066512 1.770685 0.000000 46 H 3.490953 6.390452 6.053694 4.763552 4.408171 47 H 4.893987 6.873575 5.987130 4.914529 4.827107 48 H 3.557194 5.135114 4.549731 4.420183 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724394 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777476489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000015 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000081 -0.000000103 2 9 0.000000264 0.000000709 0.000000379 3 9 0.000000059 0.000000641 0.000000147 4 8 0.000000009 0.000000093 -0.000000063 5 7 0.000000178 -0.000000141 0.000000463 6 7 0.000000332 -0.000000327 0.000000459 7 7 0.000000449 -0.000000351 0.000000848 8 7 0.000000005 0.000000060 -0.000000342 9 7 -0.000000433 -0.000001474 -0.000000630 10 6 0.000000454 -0.000000053 0.000000384 11 6 0.000000664 0.000000160 0.000000381 12 6 0.000000195 0.000000183 0.000000300 13 6 0.000000000 0.000000098 0.000000119 14 6 0.000000000 0.000000445 -0.000000017 15 6 -0.000000234 0.000000454 -0.000000258 16 6 -0.000000175 0.000000169 -0.000000094 17 6 -0.000000212 -0.000000084 -0.000000184 18 6 -0.000000292 -0.000000244 -0.000000111 19 6 -0.000000623 -0.000001143 -0.000000843 20 6 -0.000000182 -0.000000513 -0.000000337 21 6 -0.000000214 -0.000000725 -0.000000178 22 6 -0.000000237 -0.000000905 -0.000000475 23 6 -0.000000263 -0.000001038 -0.000000491 24 6 -0.000000340 -0.000000875 -0.000000345 25 6 -0.000000271 -0.000000564 -0.000000455 26 6 0.000000207 0.000000431 0.000000140 27 6 0.000000030 0.000000461 0.000000150 28 6 0.000000104 0.000000695 0.000000116 29 6 0.000000270 0.000000825 0.000000371 30 6 0.000000237 0.000000900 0.000000387 31 6 0.000000147 0.000000721 0.000000311 32 1 0.000000341 -0.000000579 0.000000540 33 1 0.000000463 0.000000226 0.000000638 34 1 -0.000000053 -0.000000016 -0.000000063 35 1 0.000000101 0.000000543 0.000000136 36 1 -0.000000165 -0.000000181 -0.000000237 37 1 -0.000000176 -0.000000620 -0.000000290 38 1 -0.000000291 -0.000001047 -0.000000476 39 1 -0.000000445 -0.000000859 -0.000000607 40 1 -0.000000314 -0.000000443 -0.000000452 41 1 0.000000004 0.000000285 0.000000027 42 1 0.000000251 0.000001028 0.000000371 43 1 0.000000336 0.000001057 0.000000487 44 1 0.000000339 0.000000278 0.000000436 45 1 0.000000176 -0.000000098 0.000000253 46 1 -0.000000263 0.000000407 -0.000000331 47 1 -0.000000248 0.000000620 -0.000000300 48 1 -0.000000165 0.000000715 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001474 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000061 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 45 DE= -4.55D-13 DEPred=-5.73D-12 R= 7.94D-02 Trust test= 7.94D-02 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00299 0.00369 0.00427 0.00785 Eigenvalues --- 0.00986 0.01009 0.01135 0.01503 0.01653 Eigenvalues --- 0.01823 0.01904 0.02007 0.02119 0.02125 Eigenvalues --- 0.02176 0.02191 0.02220 0.02223 0.02232 Eigenvalues --- 0.02237 0.02240 0.02256 0.02263 0.02274 Eigenvalues --- 0.02291 0.02299 0.02313 0.02338 0.02354 Eigenvalues --- 0.02479 0.02508 0.02611 0.03310 0.04433 Eigenvalues --- 0.04691 0.04946 0.05120 0.05433 0.05516 Eigenvalues --- 0.05613 0.05998 0.06648 0.06668 0.07003 Eigenvalues --- 0.07420 0.08461 0.08620 0.09559 0.12698 Eigenvalues --- 0.14990 0.15476 0.15764 0.15930 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16014 Eigenvalues --- 0.16029 0.16073 0.16161 0.17391 0.17721 Eigenvalues --- 0.18936 0.19312 0.21233 0.21981 0.22097 Eigenvalues --- 0.22892 0.23064 0.23264 0.23454 0.23744 Eigenvalues --- 0.24128 0.24578 0.24878 0.24976 0.25036 Eigenvalues --- 0.25114 0.25551 0.25822 0.25987 0.26697 Eigenvalues --- 0.28423 0.29454 0.29592 0.30308 0.31124 Eigenvalues --- 0.33079 0.33753 0.33814 0.34556 0.34694 Eigenvalues --- 0.34798 0.34960 0.35030 0.35390 0.35499 Eigenvalues --- 0.35534 0.35564 0.35572 0.35597 0.35658 Eigenvalues --- 0.35943 0.36074 0.36155 0.36262 0.36442 Eigenvalues --- 0.38312 0.40318 0.40578 0.42628 0.42790 Eigenvalues --- 0.43343 0.43732 0.46047 0.46127 0.46493 Eigenvalues --- 0.47145 0.47288 0.47621 0.47946 0.48069 Eigenvalues --- 0.48571 0.48917 0.49995 0.51196 0.52304 Eigenvalues --- 0.52758 0.53391 0.53928 0.55842 0.59864 Eigenvalues --- 0.64362 0.66860 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.08596015D-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= 2.53794256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 -0.00000 -0.00000 2.14053 A41 2.15915 -0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07763 A54 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.10553 0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09016 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15145 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25576 -0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 0.00000 0.00000 -0.00000 -0.00000 -0.85314 D7 -2.95110 -0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00140 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.856146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927010 6.670885 2 9 0 -1.997761 10.815090 2.821746 3 9 0 2.359742 9.388050 -0.061914 4 8 0 1.085623 8.421240 4.461231 5 7 0 1.126768 11.192976 5.092118 6 7 0 2.133651 10.914648 5.950918 7 7 0 2.715840 12.606073 4.574936 8 7 0 -0.490485 7.381928 6.489611 9 7 0 3.766042 4.254098 11.994203 10 6 0 3.058691 11.785213 5.601558 11 6 0 1.495608 12.200605 4.282509 12 6 0 -0.102819 10.427993 5.112369 13 6 0 -0.055579 9.191725 4.175582 14 6 0 -1.349485 8.336408 4.371334 15 6 0 -1.363215 7.113825 3.443047 16 6 0 -1.475578 7.878465 5.801359 17 6 0 -2.192674 7.231308 8.033131 18 6 0 -0.873235 7.015043 7.765423 19 6 0 2.984012 4.723222 11.281805 20 6 0 0.122016 6.432875 8.683164 21 6 0 -0.114126 6.374160 10.060769 22 6 0 0.817865 5.812432 10.915236 23 6 0 2.013705 5.303877 10.399534 24 6 0 2.264825 5.364867 9.026408 25 6 0 1.323762 5.925767 8.179822 26 6 0 0.065310 9.651161 2.725978 27 6 0 1.174695 9.300940 1.960737 28 6 0 1.276527 9.742016 0.653130 29 6 0 0.310460 10.530612 0.055140 30 6 0 -0.801525 10.887488 0.807237 31 6 0 -0.900510 10.445493 2.113004 32 1 0 4.012311 11.835281 6.108066 33 1 0 0.851256 12.602819 3.514205 34 1 0 0.925569 7.985648 5.320489 35 1 0 -2.207852 8.969384 4.137406 36 1 0 -2.742829 7.006205 8.933919 37 1 0 -1.027292 6.785576 10.475284 38 1 0 0.628449 5.772883 11.981491 39 1 0 3.192692 4.971024 8.628282 40 1 0 1.513334 5.968157 7.114565 41 1 0 1.952439 8.686512 2.392888 42 1 0 0.429441 10.854624 -0.971497 43 1 0 -1.592428 11.502729 0.395399 44 1 0 -0.928572 11.082708 4.834562 45 1 0 -0.245228 10.104482 6.142783 46 1 0 -0.478089 6.499642 3.616342 47 1 0 -2.251512 6.506128 3.627318 48 1 0 -1.372643 7.422598 2.396448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476889 3.880730 5.598395 2.842927 0.000000 6 N 5.963100 5.183647 6.207719 3.087818 1.352338 7 N 7.660941 5.338476 5.655339 4.492591 2.188486 8 N 2.551573 5.245160 7.420970 2.771030 4.369505 9 N 9.342945 12.664991 13.178964 9.016395 10.136693 10 C 7.242472 5.851170 6.189494 4.063208 2.083890 11 C 6.630853 4.032010 5.247018 3.805737 1.344183 12 C 4.116097 2.997932 5.823993 2.421453 1.448273 13 C 4.044521 2.870585 4.881464 1.406266 2.498597 14 C 2.846560 2.994219 5.875203 2.438243 3.848550 15 C 3.699065 3.806314 5.596183 2.956829 5.055583 16 C 1.735330 4.215986 7.167042 2.941138 4.273313 17 C 1.718774 6.327718 9.534452 4.992157 5.946684 18 C 2.540405 6.335997 8.794914 4.090501 5.348055 19 C 8.188603 11.554285 12.281298 7.987455 9.144358 20 C 3.985330 7.619283 9.498256 4.765170 6.046792 21 C 4.700655 8.699045 10.847685 6.081509 7.031948 22 C 6.073186 9.922647 11.647328 6.966473 7.934379 23 C 6.759168 10.192556 11.235751 6.770726 7.977268 24 C 6.291672 9.293675 9.939447 5.618965 7.123248 25 C 4.977409 7.977905 8.999271 4.484642 6.108699 26 C 5.271427 2.370688 3.620219 2.358994 3.017036 27 C 6.426980 3.619180 2.345856 2.652222 3.658913 28 C 7.589226 4.071283 1.345338 4.035162 4.672508 29 C 7.832707 3.614266 2.349193 4.946106 5.145506 30 C 6.919362 2.344028 3.605184 4.795351 4.708699 31 C 5.605980 1.357526 4.059273 3.681915 3.680177 32 H 8.027179 6.925434 6.840217 4.788866 3.125870 33 H 6.817622 3.434002 5.039731 4.293879 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221736 35 H 2.845341 2.276342 6.218721 3.354445 4.120136 36 H 2.454349 7.240262 10.612937 6.055105 6.874756 37 H 4.424471 8.703759 11.370022 6.580929 7.283105 38 H 6.770440 10.780619 12.692927 7.986057 8.780044 39 H 7.115397 9.737031 9.783835 5.805863 7.448837 40 H 4.918645 7.365381 7.994618 3.638781 5.615911 41 H 6.570624 4.507643 2.585363 2.258270 3.774908 42 H 8.864409 4.503506 2.589255 5.988862 6.112952 43 H 7.354135 2.554272 4.505624 5.761816 5.435913 44 H 4.186258 2.294823 6.136803 3.358536 2.074347 45 H 3.532766 3.821730 6.767378 2.726185 2.042324 46 H 4.196422 4.643692 5.470443 2.617551 5.175023 47 H 3.436262 4.390955 6.571116 3.936944 5.960281 48 H 4.593233 3.475724 4.882340 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256809 0.000000 8 N 4.433553 6.421697 0.000000 9 N 9.140510 11.220692 7.629016 0.000000 10 C 1.317434 1.358422 5.724876 9.903733 0.000000 11 C 2.200994 1.318668 5.659992 11.303630 2.087024 12 C 2.437580 3.602459 3.365351 10.022210 3.475126 13 C 3.303484 4.415656 2.969720 10.005787 4.296308 14 C 4.612445 5.899014 2.477096 10.046989 5.730595 15 C 5.741407 6.934310 3.180422 10.373504 6.784857 16 C 4.718825 6.436022 1.300248 8.886052 5.988505 17 C 6.051420 8.058580 2.302735 7.749849 7.363927 18 C 5.247924 7.370229 1.381593 6.857717 6.549570 19 C 8.214331 10.353422 6.488912 1.157220 9.063250 20 C 5.621222 7.855816 2.467293 5.384141 6.838704 21 C 6.523757 8.771534 3.729667 4.825819 7.696156 22 C 7.239362 9.484476 4.874552 3.504899 8.302445 23 C 7.161377 9.367017 5.086921 2.591465 8.131438 24 C 6.346331 8.511996 4.253894 3.506460 7.319881 25 C 5.523846 7.717485 2.875537 4.827909 6.632536 26 C 4.034188 4.378980 4.429815 11.345647 4.667276 27 C 4.409672 4.486990 5.192892 11.526324 4.793395 28 C 5.493295 5.065078 6.538873 12.842697 5.642491 29 C 6.183180 5.524667 7.208199 13.923968 6.315817 30 C 5.922285 5.433319 6.683941 13.784511 6.220345 31 C 4.914857 4.879263 5.358007 12.559784 5.444275 32 H 2.098004 2.150684 6.344533 9.601124 1.080948 33 H 3.229865 2.145189 6.157192 12.251836 3.146155 34 H 3.230472 5.010913 1.933011 8.156666 4.366452 35 H 5.091319 6.136749 3.316961 10.938490 6.148911 36 H 6.924903 8.953007 3.344976 7.700962 8.221993 37 H 6.892799 9.094137 4.065635 5.629524 8.089797 38 H 8.066671 10.291100 5.831105 3.485879 9.097127 39 H 6.604280 8.657423 4.894096 3.488859 7.457358 40 H 5.119243 7.208167 2.530733 5.641237 6.206082 41 H 4.202024 4.550502 4.944993 10.729431 4.595792 42 H 7.129360 6.249649 8.280942 14.926795 7.140308 43 H 6.715155 6.103039 7.438729 14.689728 6.986902 44 H 3.263695 3.958508 4.077606 10.951245 4.120687 45 H 2.520366 4.181390 2.755493 9.195455 3.746152 46 H 5.635931 6.957628 3.005704 9.656276 6.662369 47 H 6.638058 7.923503 3.472889 10.549282 7.743682 48 H 6.092846 6.951973 4.187343 11.338535 6.995846 11 12 13 14 15 11 C 0.000000 12 C 2.527013 0.000000 13 C 3.386882 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895159 3.919049 2.562068 1.535127 0.000000 16 C 5.460380 2.976452 2.526698 1.506845 2.481720 17 C 7.236332 4.808028 4.826084 3.916755 4.665906 18 C 6.680730 4.390952 4.277086 3.673235 4.351181 19 C 10.349722 8.951809 8.927768 8.921262 9.276826 20 C 7.383714 5.363030 5.287824 4.937674 5.488937 21 C 8.362237 6.396902 6.525146 6.143793 6.775070 22 C 9.233697 7.471568 7.589826 7.341016 7.892043 23 C 9.233162 7.660963 7.624623 7.539661 7.941801 24 C 8.356051 6.823539 6.599972 6.600228 6.884435 25 C 7.388652 5.631558 5.348178 5.240422 5.573901 26 C 3.311828 2.515273 1.525467 2.537207 2.998824 27 C 3.728494 3.582608 2.535950 3.621158 3.663564 28 C 4.389197 4.717836 3.805916 4.764107 4.653952 29 C 4.697244 5.075125 4.347947 5.118543 5.094461 30 C 4.367908 4.385600 3.844190 4.417133 4.637189 31 C 3.678118 3.103676 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222126 6.633792 7.634838 33 H 1.080397 2.862561 3.591007 4.876494 5.919291 34 H 4.378152 2.658184 1.930825 2.489939 3.086000 35 H 4.917058 2.740302 2.164064 1.091867 2.153751 36 H 8.159765 5.769101 5.885540 4.952578 5.662560 37 H 8.604535 6.548489 6.813224 6.306115 7.047903 38 H 10.066871 8.330044 8.549186 8.270330 8.869604 39 H 8.604225 7.280148 6.942054 7.076637 7.227347 40 H 6.845748 5.148871 4.635785 4.618405 4.802826 41 H 4.015994 3.827848 2.732284 3.865169 3.817034 42 H 5.527473 6.121988 5.430737 6.168617 6.057672 43 H 5.013245 5.061995 4.689609 5.088484 5.348193 44 H 2.726005 1.089814 2.184533 2.816720 4.228151 45 H 3.299221 1.089354 2.176918 2.735599 4.181208 46 H 6.069616 4.220292 2.781830 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883319 4.245124 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226922 0.000000 21 C 4.717950 3.027603 2.501118 3.716852 1.398931 22 C 5.973283 4.402622 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541636 4.933507 3.763055 2.452703 2.418695 25 C 4.160098 3.753835 2.486975 3.718177 1.398108 26 C 3.869723 6.254602 5.764199 10.295901 6.771163 27 C 4.878295 7.245448 6.566104 10.540941 7.384102 28 C 6.127901 8.532492 7.914706 11.877396 8.761550 29 C 6.575929 8.988850 8.556215 12.919430 9.553520 30 C 5.869398 8.216842 7.963500 12.729692 9.095424 31 C 4.530376 6.859196 6.612002 11.484808 7.766187 32 H 6.772546 7.962680 7.060459 8.854736 7.138033 33 H 5.741494 7.651100 7.229797 11.268199 8.081964 34 H 2.451169 4.201296 3.186765 7.100556 3.790037 35 H 2.120158 4.265889 4.331646 9.799376 5.703163 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820885 2.742426 2.723919 4.581958 2.158008 38 H 6.859623 5.067078 4.644700 2.672083 3.401621 39 H 6.183644 5.870712 4.631879 2.673226 3.401334 40 H 3.782509 4.021668 2.686131 4.591149 2.147611 41 H 4.901216 7.149260 6.296219 9.786964 6.927980 42 H 7.639254 10.054214 9.631880 13.937838 10.623504 43 H 6.509482 8.771561 8.658742 13.616878 9.865586 44 H 3.391325 5.163533 5.013871 9.865005 6.126697 45 H 2.566220 3.952352 3.545700 8.111443 4.479855 46 H 2.769556 4.794076 4.199602 8.596577 5.102673 47 H 2.685486 4.465483 4.391191 9.443550 5.585748 48 H 3.436835 5.699232 5.407533 10.257517 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035552 9.075579 9.032087 7.931306 6.723592 27 C 8.708480 9.616656 9.375167 8.161174 7.077502 28 C 10.088610 10.998310 10.734659 9.499892 8.439021 29 C 10.842923 11.851598 11.714362 10.535090 9.393713 30 C 10.318455 11.425860 11.450520 10.366129 9.137316 31 C 8.964437 10.094422 10.178185 9.144794 7.885531 32 H 7.904125 8.341947 8.066620 7.310040 6.814897 33 H 9.087666 10.044190 10.101169 9.207090 8.159306 34 H 5.113522 6.002971 5.845736 4.732434 3.546470 35 H 6.797433 8.065996 8.394744 7.543190 6.170659 36 H 2.929053 4.246087 5.260281 5.270592 4.274713 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271280 9.065209 8.692086 7.425261 6.442481 42 H 11.919770 12.917778 12.752295 11.552669 10.432645 43 H 11.041149 12.200654 12.309049 11.271471 10.010190 44 H 7.081454 8.234103 8.545220 7.775799 6.546588 45 H 5.411387 6.506011 6.802097 6.089303 4.906416 46 H 6.455917 7.444838 7.324656 6.170909 4.939773 47 H 6.780496 7.938265 8.093231 7.130915 5.817620 48 H 7.837405 8.942076 8.944592 7.837206 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638059 5.628080 6.451557 7.214136 7.222888 33 H 3.154567 3.663370 4.068267 4.068369 3.605790 34 H 3.200855 3.616628 4.999224 5.880400 5.636753 35 H 2.761198 4.036018 4.987789 5.044227 4.092298 36 H 7.308897 8.320942 9.602674 10.028795 9.212816 37 H 8.334092 9.147312 10.512984 11.153218 10.504655 38 H 10.051004 10.637720 12.021056 12.844257 12.372064 39 H 8.156065 8.202234 9.488788 10.616734 10.589007 40 H 5.909398 6.146874 7.486536 8.491076 8.327111 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968187 4.034055 45 H 3.460707 4.489028 5.708188 6.127787 5.421312 46 H 3.319654 3.649657 4.729936 5.436238 5.220046 47 H 4.008903 4.725183 5.635940 5.959918 5.408478 48 H 2.672600 3.194830 3.928989 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482887 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996791 4.958473 0.000000 35 H 2.825995 7.126520 4.790446 3.490809 0.000000 36 H 7.857972 8.771393 8.579793 5.241500 5.210260 37 H 9.129008 8.364790 9.264226 5.641431 6.806719 38 H 11.025336 9.093971 10.880836 7.025208 8.932630 39 H 9.443144 7.358076 9.480528 5.016901 8.082124 40 H 7.133638 6.456087 7.577578 2.763050 5.631879 41 H 3.363282 5.287755 4.219883 3.180648 4.520109 42 H 3.383830 7.994926 4.832767 6.932983 6.050648 43 H 2.132291 8.009885 4.112024 6.554897 4.560614 44 H 2.795301 5.157567 2.687354 3.642216 2.566851 45 H 4.096926 4.596031 3.788587 2.556636 3.026859 46 H 4.243608 7.405499 6.247108 2.661313 3.059937 47 H 4.431359 8.590078 6.841754 3.892255 2.515894 48 H 3.072645 7.889588 5.747156 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.708958 2.456763 0.000000 39 H 6.282180 4.950988 4.296781 0.000000 40 H 4.743682 4.291548 4.950568 2.471003 0.000000 41 H 8.225209 8.821421 10.108585 7.363642 5.465940 42 H 11.090126 12.235522 13.915588 11.593449 9.509825 43 H 9.718460 11.143383 13.114913 11.547333 9.242534 44 H 6.059219 7.091744 9.038647 8.290344 6.109005 45 H 4.860841 5.513377 7.322334 6.659534 4.598488 46 H 5.801921 6.886833 8.469258 6.397723 4.060272 47 H 5.352708 6.962143 8.867019 7.550202 5.159881 48 H 6.692483 8.111267 9.929702 8.104829 5.718819 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472555 5.967122 4.508136 0.000000 45 H 4.571880 7.185462 6.066504 1.770685 0.000000 46 H 3.490947 6.390441 6.053685 4.763558 4.408175 47 H 4.893985 6.873574 5.987128 4.914538 4.827100 48 H 3.557199 5.135110 4.549722 4.420182 4.743269 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724398 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783925413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000045 -0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2449 1408. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3040 2474. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 0.000000303 -0.000000037 2 9 0.000000291 0.000000696 0.000000323 3 9 0.000000221 0.000000596 0.000000006 4 8 0.000000006 -0.000000083 0.000000004 5 7 0.000000545 0.000000304 0.000000149 6 7 0.000000305 -0.000000221 0.000000689 7 7 0.000000300 0.000000351 0.000000460 8 7 -0.000000433 -0.000000077 -0.000000036 9 7 -0.000000530 -0.000001460 -0.000000785 10 6 0.000000314 -0.000001045 0.000000413 11 6 0.000000157 -0.000000261 0.000000800 12 6 0.000000282 -0.000000149 0.000000270 13 6 0.000000018 0.000000529 0.000000166 14 6 0.000000050 0.000000240 -0.000000031 15 6 -0.000000242 0.000000664 -0.000000174 16 6 0.000000362 0.000000114 0.000000004 17 6 0.000000013 -0.000000065 -0.000000282 18 6 -0.000000014 -0.000000274 -0.000000249 19 6 -0.000000266 -0.000001335 -0.000000424 20 6 -0.000000294 -0.000000424 -0.000000430 21 6 -0.000000278 -0.000000647 -0.000000553 22 6 -0.000000324 -0.000000992 -0.000000422 23 6 -0.000000404 -0.000000992 -0.000000513 24 6 -0.000000441 -0.000000684 -0.000000680 25 6 -0.000000290 -0.000000531 -0.000000401 26 6 0.000000045 0.000000503 0.000000211 27 6 0.000000219 0.000000424 0.000000035 28 6 -0.000000081 0.000000683 0.000000463 29 6 0.000000203 0.000000916 0.000000166 30 6 0.000000324 0.000000863 0.000000405 31 6 0.000000228 0.000000685 0.000000334 32 1 0.000000517 -0.000000506 0.000000501 33 1 0.000000579 0.000000277 0.000000716 34 1 -0.000000109 -0.000000028 -0.000000140 35 1 0.000000000 0.000000588 0.000000066 36 1 -0.000000179 -0.000000204 -0.000000200 37 1 -0.000000206 -0.000000688 -0.000000232 38 1 -0.000000320 -0.000001117 -0.000000398 39 1 -0.000000375 -0.000000854 -0.000000582 40 1 -0.000000277 -0.000000386 -0.000000350 41 1 -0.000000017 0.000000334 -0.000000001 42 1 0.000000229 0.000001015 0.000000398 43 1 0.000000310 0.000001036 0.000000507 44 1 0.000000285 0.000000225 0.000000387 45 1 0.000000175 0.000000079 0.000000274 46 1 -0.000000215 0.000000379 -0.000000316 47 1 -0.000000245 0.000000577 -0.000000316 48 1 -0.000000137 0.000000641 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001460 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000087 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= 3.87D-11 DEPred=-2.86D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00269 0.00306 0.00324 0.00389 0.00789 Eigenvalues --- 0.00983 0.00997 0.01137 0.01508 0.01649 Eigenvalues --- 0.01823 0.01908 0.02007 0.02121 0.02125 Eigenvalues --- 0.02176 0.02191 0.02220 0.02225 0.02232 Eigenvalues --- 0.02236 0.02239 0.02256 0.02263 0.02273 Eigenvalues --- 0.02288 0.02300 0.02313 0.02340 0.02354 Eigenvalues --- 0.02491 0.02519 0.02634 0.03318 0.04427 Eigenvalues --- 0.04672 0.04978 0.05125 0.05401 0.05520 Eigenvalues --- 0.05612 0.06002 0.06670 0.06754 0.07279 Eigenvalues --- 0.07355 0.08452 0.08666 0.09559 0.12626 Eigenvalues --- 0.15039 0.15278 0.15799 0.15933 0.15986 Eigenvalues --- 0.15999 0.16001 0.16003 0.16010 0.16014 Eigenvalues --- 0.16033 0.16066 0.16185 0.17410 0.17719 Eigenvalues --- 0.18927 0.19260 0.21069 0.21811 0.22031 Eigenvalues --- 0.22567 0.23033 0.23312 0.23468 0.23748 Eigenvalues --- 0.24131 0.24573 0.24857 0.24984 0.25042 Eigenvalues --- 0.25110 0.25558 0.25821 0.26023 0.26737 Eigenvalues --- 0.28400 0.29489 0.29614 0.30307 0.31024 Eigenvalues --- 0.33080 0.33764 0.33960 0.34539 0.34701 Eigenvalues --- 0.34814 0.34917 0.35008 0.35322 0.35496 Eigenvalues --- 0.35533 0.35563 0.35571 0.35600 0.35638 Eigenvalues --- 0.35916 0.36033 0.36161 0.36265 0.36445 Eigenvalues --- 0.38292 0.40331 0.40438 0.42575 0.42728 Eigenvalues --- 0.43170 0.43612 0.45723 0.46125 0.46501 Eigenvalues --- 0.47275 0.47318 0.47609 0.47781 0.48017 Eigenvalues --- 0.48600 0.48894 0.49759 0.51057 0.52399 Eigenvalues --- 0.52733 0.53277 0.53939 0.55935 0.59848 Eigenvalues --- 0.64345 0.66984 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.37430580D-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= 2.69229249D-03 Quartic linear search produced a step of -0.80124. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.779221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976547 7.927044 6.670899 2 9 0 -1.997754 10.815087 2.821748 3 9 0 2.359751 9.388046 -0.061909 4 8 0 1.085629 8.421236 4.461236 5 7 0 1.126765 11.192990 5.092103 6 7 0 2.133675 10.914661 5.950871 7 7 0 2.715803 12.606119 4.574904 8 7 0 -0.490485 7.381924 6.489616 9 7 0 3.766024 4.254056 11.994200 10 6 0 3.058693 11.785243 5.601501 11 6 0 1.495569 12.200640 4.282503 12 6 0 -0.102813 10.427991 5.112372 13 6 0 -0.055572 9.191724 4.175586 14 6 0 -1.349478 8.336407 4.371339 15 6 0 -1.363204 7.113818 3.443059 16 6 0 -1.475573 7.878472 5.801366 17 6 0 -2.192669 7.231338 8.033144 18 6 0 -0.873235 7.015051 7.765432 19 6 0 2.983997 4.723188 11.281805 20 6 0 0.122012 6.432871 8.683170 21 6 0 -0.114138 6.374137 10.060773 22 6 0 0.817850 5.812399 10.915238 23 6 0 2.013693 5.303853 10.399536 24 6 0 2.264821 5.364862 9.026413 25 6 0 1.323762 5.925772 8.179829 26 6 0 0.065317 9.651159 2.725982 27 6 0 1.174703 9.300937 1.960741 28 6 0 1.276535 9.742012 0.653134 29 6 0 0.310468 10.530607 0.055143 30 6 0 -0.801518 10.887482 0.807239 31 6 0 -0.900502 10.445489 2.113006 32 1 0 4.012327 11.835315 6.107982 33 1 0 0.851190 12.602860 3.514224 34 1 0 0.925572 7.985642 5.320492 35 1 0 -2.207845 8.969380 4.137405 36 1 0 -2.742824 7.006247 8.933936 37 1 0 -1.027307 6.785544 10.475289 38 1 0 0.628427 5.772835 11.981491 39 1 0 3.192691 4.971026 8.628286 40 1 0 1.513340 5.968176 7.114573 41 1 0 1.952448 8.686511 2.392893 42 1 0 0.429449 10.854617 -0.971495 43 1 0 -1.592422 11.502722 0.395400 44 1 0 -0.928576 11.082696 4.834574 45 1 0 -0.245205 10.104482 6.142789 46 1 0 -0.478079 6.499636 3.616362 47 1 0 -2.251501 6.506123 3.627328 48 1 0 -1.372625 7.422585 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910681 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476875 3.880713 5.598385 2.842939 0.000000 6 N 5.963108 5.183631 6.207672 3.087811 1.352338 7 N 7.660926 5.338443 5.655334 4.492620 2.188486 8 N 2.551573 5.245162 7.420974 2.771034 4.369527 9 N 9.342946 12.664996 13.178969 9.016400 10.136737 10 C 7.242475 5.851144 6.189449 4.063216 2.083890 11 C 6.630828 4.031980 5.247038 3.805770 1.344183 12 C 4.116077 2.997933 5.823993 2.421454 1.448273 13 C 4.044514 2.870585 4.881464 1.406266 2.498597 14 C 2.846560 2.994219 5.875204 2.438242 3.848551 15 C 3.699076 3.806320 5.596187 2.956824 5.055584 16 C 1.735330 4.215982 7.167044 2.941139 4.273318 17 C 1.718774 6.327709 9.534454 4.992156 5.946684 18 C 2.540405 6.335994 8.794917 4.090503 5.348070 19 C 8.188604 11.554291 12.281304 7.987460 9.144400 20 C 3.985330 7.619284 9.498260 4.765174 6.046819 21 C 4.700655 8.699054 10.847695 6.081519 7.031989 22 C 6.073186 9.922655 11.647338 6.966483 7.934424 23 C 6.759169 10.192560 11.235757 6.770731 7.977306 24 C 6.291674 9.293673 9.939447 5.618964 7.123274 25 C 4.977411 7.977900 8.999270 4.484639 6.108719 26 C 5.271421 2.370688 3.620220 2.358994 3.017026 27 C 6.426978 3.619180 2.345856 2.652222 3.658906 28 C 7.589223 4.071283 1.345338 4.035162 4.672495 29 C 7.832703 3.614266 2.349193 4.946107 5.145490 30 C 6.919354 2.344028 3.605184 4.795351 4.708681 31 C 5.605971 1.357526 4.059273 3.681915 3.680161 32 H 8.027192 6.925407 6.840153 4.788869 3.125870 33 H 6.817582 3.433968 5.039793 4.293922 2.133865 34 H 4.129597 4.774444 5.744027 0.976566 3.221757 35 H 2.845340 2.276340 6.218718 3.354445 4.120135 36 H 2.454349 7.240251 10.612938 6.055104 6.874751 37 H 4.424471 8.703773 11.370036 6.580944 7.283151 38 H 6.770439 10.780632 12.692940 7.986069 8.780096 39 H 7.115399 9.737025 9.783831 5.805857 7.448857 40 H 4.918648 7.365369 7.994612 3.638769 5.615915 41 H 6.570625 4.507643 2.585363 2.258271 3.774907 42 H 8.864405 4.503506 2.589255 5.988862 6.112934 43 H 7.354125 2.554271 4.505625 5.761816 5.435892 44 H 4.186218 2.294825 6.136813 3.358537 2.074346 45 H 3.532756 3.821740 6.767374 2.726179 2.042325 46 H 4.196432 4.643699 5.470454 2.617545 5.175027 47 H 3.436282 4.390959 6.571119 3.936940 5.960282 48 H 4.593245 3.475735 4.882339 3.362087 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433587 6.421731 0.000000 9 N 9.140571 11.220779 7.629015 0.000000 10 C 1.317434 1.358422 5.724914 9.903823 0.000000 11 C 2.200994 1.318667 5.660016 11.303691 2.087024 12 C 2.437582 3.602459 3.365356 10.022222 3.475126 13 C 3.303475 4.415662 2.969724 10.005792 4.296303 14 C 4.612447 5.899017 2.477095 10.046987 5.730597 15 C 5.741401 6.934316 3.180413 10.373487 6.784854 16 C 4.718841 6.436031 1.300248 8.886052 5.988521 17 C 6.051444 8.058585 2.302734 7.749851 7.363949 18 C 5.247961 7.370258 1.381593 6.857718 6.549610 19 C 8.214392 10.353504 6.488912 1.157220 9.063336 20 C 5.621271 7.855864 2.467293 5.384141 6.838762 21 C 6.523827 8.771598 3.729670 4.825820 7.696235 22 C 7.239434 9.484550 4.874555 3.504900 8.302533 23 C 7.161437 9.367091 5.086921 2.591465 8.131518 24 C 6.346370 8.512057 4.253891 3.506460 7.319941 25 C 5.523878 7.717532 2.875533 4.827909 6.632584 26 C 4.034161 4.378971 4.429818 11.345652 4.667250 27 C 4.409633 4.486989 5.192896 11.526329 4.793362 28 C 5.493251 5.065065 6.538876 12.842702 5.642447 29 C 6.183138 5.524639 7.208202 13.923974 6.315769 30 C 5.922251 5.433283 6.683943 13.784517 6.220302 31 C 4.914830 4.879234 5.358008 12.559789 5.444241 32 H 2.098004 2.150684 6.344576 9.601235 1.080948 33 H 3.229866 2.145189 6.157209 12.251889 3.146155 34 H 3.230485 5.010951 1.933015 8.156671 4.366478 35 H 5.091323 6.136741 3.316962 10.938493 6.148909 36 H 6.924927 8.953007 3.344976 7.700965 8.222015 37 H 6.892878 9.094202 4.065641 5.629524 8.089882 38 H 8.066753 10.291182 5.831108 3.485880 9.097226 39 H 6.604306 8.657481 4.894091 3.488859 7.457408 40 H 5.119251 7.208199 2.530725 5.641237 6.206108 41 H 4.201987 4.550518 4.944998 10.729437 4.595767 42 H 7.129316 6.249618 8.280945 14.926801 7.140256 43 H 6.715122 6.102994 7.438730 14.689733 6.986857 44 H 3.263700 3.958503 4.077598 10.951249 4.120687 45 H 2.520375 4.181390 2.755499 9.195458 3.746157 46 H 5.635924 6.957645 3.005690 9.656252 6.662370 47 H 6.638059 7.923507 3.472880 10.549264 7.743683 48 H 6.092831 6.951971 4.187334 11.338516 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386893 1.551824 0.000000 14 C 4.799425 2.545198 1.563355 0.000000 15 C 5.895167 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976447 2.526696 1.506845 2.481720 17 C 7.236323 4.808015 4.826080 3.916754 4.665909 18 C 6.680745 4.390950 4.277086 3.673235 4.351176 19 C 10.349779 8.951820 8.927773 8.921261 9.276810 20 C 7.383745 5.363034 5.287827 4.937673 5.488927 21 C 8.362278 6.396916 6.525155 6.143796 6.775060 22 C 9.233748 7.471584 7.589836 7.341017 7.892031 23 C 9.233213 7.660972 7.624628 7.539659 7.941787 24 C 8.356092 6.823538 6.599970 6.600223 6.884420 25 C 7.388683 5.631553 5.348174 5.240417 5.573888 26 C 3.311832 2.515273 1.525467 2.537207 2.998828 27 C 3.728513 3.582607 2.535950 3.621159 3.663568 28 C 4.389208 4.717835 3.805916 4.764108 4.653956 29 C 4.697239 5.075125 4.347947 5.118543 5.094467 30 C 4.367889 4.385601 3.844190 4.417133 4.637195 31 C 3.678101 3.103677 2.557356 3.122479 3.617065 32 H 3.130480 4.461633 5.222119 6.633795 7.634833 33 H 1.080397 2.862560 3.591026 4.876496 5.919306 34 H 4.378187 2.658187 1.930825 2.489936 3.085989 35 H 4.917049 2.740305 2.164064 1.091867 2.153751 36 H 8.159750 5.769085 5.885535 4.952577 5.662566 37 H 8.604578 6.548510 6.813239 6.306122 7.047897 38 H 10.066927 8.330065 8.549199 8.270334 8.869591 39 H 8.604265 7.280142 6.942049 7.076630 7.227331 40 H 6.845768 5.148855 4.635772 4.618395 4.802813 41 H 4.016026 3.827847 2.732284 3.865170 3.817035 42 H 5.527466 6.121989 5.430737 6.168617 6.057678 43 H 5.013217 5.061996 4.689608 5.088483 5.348200 44 H 2.725996 1.089814 2.184531 2.816709 4.228145 45 H 3.299217 1.089354 2.176918 2.735606 4.181211 46 H 6.069636 4.220290 2.781831 2.168653 1.091192 47 H 6.848161 4.712035 3.512142 2.171897 1.091935 48 H 5.883325 4.245125 2.833687 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606245 5.700504 0.000000 20 C 3.598171 2.533344 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792678 24 C 5.541633 4.933511 3.763055 2.452703 2.418696 25 C 4.160096 3.753839 2.486976 3.718177 1.398108 26 C 3.869722 6.254599 5.764200 10.295907 6.771166 27 C 4.878296 7.245448 6.566107 10.540947 7.384106 28 C 6.127901 8.532492 7.914708 11.877401 8.761553 29 C 6.575929 8.988847 8.556216 12.919435 9.553523 30 C 5.869396 8.216837 7.963499 12.729697 9.095426 31 C 4.530373 6.859191 6.612001 11.484813 7.766189 32 H 6.772567 7.962715 7.060509 8.854843 7.138105 33 H 5.741489 7.651076 7.229801 11.268248 8.081984 34 H 2.451168 4.201296 3.186767 7.100561 3.790041 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597069 2.932393 37 H 4.820890 2.742421 2.723919 4.581958 2.158009 38 H 6.859626 5.067076 4.644701 2.672083 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686131 4.591149 2.147611 41 H 4.901219 7.149263 6.296224 9.786969 6.927985 42 H 7.639254 10.054212 9.631881 13.937843 10.623507 43 H 6.509479 8.771554 8.658740 13.616883 9.865587 44 H 3.391305 5.163502 5.013854 9.865007 6.126688 45 H 2.566222 3.952343 3.545698 8.111446 4.479856 46 H 2.769554 4.794077 4.199593 8.596554 5.102657 47 H 2.685488 4.465492 4.391188 9.443533 5.585738 48 H 3.436835 5.699236 5.407528 10.257499 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035561 9.075588 9.032091 7.931304 6.723588 27 C 8.708490 9.616666 9.375172 8.161174 7.077500 28 C 10.088619 10.998319 10.734664 9.499891 8.439019 29 C 10.842932 11.851607 11.714367 10.535089 9.393710 30 C 10.318463 11.425869 11.450524 10.366127 9.137312 31 C 8.964445 10.094431 10.178189 9.144792 7.885526 32 H 7.904222 8.342056 8.066719 7.310114 6.814956 33 H 9.087693 10.044226 10.101210 9.207127 8.159332 34 H 5.113532 6.002980 5.845741 4.732433 3.546467 35 H 6.797440 8.066002 8.394746 7.543188 6.170655 36 H 2.929047 4.246084 5.260284 5.270598 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271290 9.065219 8.692091 7.425261 6.442480 42 H 11.919779 12.917787 12.752300 11.552668 10.432642 43 H 11.041157 12.200663 12.309052 11.271469 10.010186 44 H 7.081455 8.234107 8.545220 7.775791 6.546574 45 H 5.411400 6.506023 6.802099 6.089295 4.906405 46 H 6.455900 7.444818 7.324635 6.170888 4.939755 47 H 6.780484 7.938249 8.093216 7.130901 5.817609 48 H 7.837396 8.942063 8.944576 7.837189 6.554261 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638027 5.628036 6.451499 7.214076 7.222837 33 H 3.154594 3.663422 4.068317 4.068398 3.605792 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761196 4.036016 4.987786 5.044223 4.092295 36 H 7.308892 8.320941 9.602673 10.028792 9.212810 37 H 8.334107 9.147326 10.512997 11.153232 10.504669 38 H 10.051017 10.637732 12.021068 12.844270 12.372076 39 H 8.156059 8.202229 9.488783 10.616729 10.589001 40 H 5.909388 6.146865 7.486528 8.491068 8.327101 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913694 4.968198 4.034065 45 H 3.460707 4.489025 5.708186 6.127788 5.421316 46 H 3.319662 3.649666 4.729946 5.436250 5.220056 47 H 4.008905 4.725185 5.635943 5.959921 5.408481 48 H 2.672603 3.194830 3.928991 4.239617 3.854516 31 32 33 34 35 31 C 0.000000 32 H 6.482849 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996816 4.958511 0.000000 35 H 2.825992 7.126521 4.790431 3.490808 0.000000 36 H 7.857965 8.771429 8.579760 5.241500 5.210259 37 H 9.129022 8.364894 9.264250 5.641445 6.806731 38 H 11.025348 9.094093 10.880876 7.025220 8.932638 39 H 9.443138 7.358138 9.480567 5.016895 8.082119 40 H 7.133627 6.456119 7.577598 2.763036 5.631871 41 H 3.363282 5.287717 4.219945 3.180648 4.520108 42 H 3.383830 7.994859 4.832794 6.932983 6.050644 43 H 2.132291 8.009832 4.112007 6.554897 4.560610 44 H 2.795308 5.157569 2.687338 3.642214 2.566843 45 H 4.096931 4.596039 3.788579 2.556633 3.026876 46 H 4.243616 7.405497 6.247138 2.661299 3.059937 47 H 4.431362 8.590080 6.841761 3.892246 2.515893 48 H 3.072653 7.889569 5.747174 3.761479 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.708952 2.456762 0.000000 39 H 6.282188 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821436 10.108597 7.363637 5.465933 42 H 11.090122 12.235536 13.915600 11.593444 9.509817 43 H 9.718452 11.143396 13.114925 11.547327 9.242523 44 H 6.059183 7.091751 9.038656 8.290332 6.108982 45 H 4.860829 5.513401 7.322352 6.659519 4.598464 46 H 5.801924 6.886819 8.469237 6.397702 4.060256 47 H 5.352720 6.962133 8.867003 7.550188 5.159873 48 H 6.692489 8.111263 9.929690 8.104810 5.718803 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967133 4.508145 0.000000 45 H 4.571874 7.185464 6.066510 1.770685 0.000000 46 H 3.490954 6.390453 6.053695 4.763552 4.408172 47 H 4.893987 6.873577 5.987131 4.914529 4.827106 48 H 3.557194 5.135116 4.549732 4.420182 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780296574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 0.000009 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000034 0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3494 3345. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 0.000000161 -0.000000112 2 9 0.000000242 0.000000723 0.000000383 3 9 0.000000086 0.000000624 0.000000111 4 8 0.000000010 0.000000064 -0.000000048 5 7 0.000000466 -0.000000084 0.000000557 6 7 0.000000015 -0.000000085 0.000000323 7 7 0.000000757 -0.000000075 0.000000463 8 7 -0.000000200 0.000000128 0.000000056 9 7 -0.000000558 -0.000001413 -0.000000792 10 6 0.000000386 -0.000000473 0.000000601 11 6 0.000000138 -0.000000224 0.000000674 12 6 0.000000337 0.000000234 0.000000328 13 6 0.000000057 0.000000266 0.000000102 14 6 0.000000034 0.000000407 -0.000000067 15 6 -0.000000256 0.000000521 -0.000000246 16 6 0.000000129 0.000000039 0.000000017 17 6 0.000000015 -0.000000232 -0.000000234 18 6 -0.000000090 -0.000000222 -0.000000335 19 6 -0.000000054 -0.000001479 -0.000000259 20 6 -0.000000268 -0.000000476 -0.000000412 21 6 -0.000000256 -0.000000655 -0.000000476 22 6 -0.000000598 -0.000000888 -0.000000337 23 6 -0.000000437 -0.000000948 -0.000000640 24 6 -0.000000320 -0.000000690 -0.000000819 25 6 -0.000000420 -0.000000487 -0.000000409 26 6 0.000000088 0.000000469 0.000000159 27 6 0.000000031 0.000000460 0.000000174 28 6 0.000000124 0.000000661 0.000000177 29 6 0.000000199 0.000000869 0.000000306 30 6 0.000000231 0.000000889 0.000000426 31 6 0.000000293 0.000000659 0.000000266 32 1 0.000000459 -0.000000543 0.000000510 33 1 0.000000508 0.000000278 0.000000605 34 1 -0.000000078 -0.000000017 -0.000000078 35 1 0.000000068 0.000000570 0.000000118 36 1 -0.000000201 -0.000000214 -0.000000231 37 1 -0.000000194 -0.000000718 -0.000000263 38 1 -0.000000308 -0.000001156 -0.000000393 39 1 -0.000000338 -0.000000821 -0.000000565 40 1 -0.000000258 -0.000000374 -0.000000345 41 1 0.000000001 0.000000298 0.000000013 42 1 0.000000246 0.000001018 0.000000365 43 1 0.000000336 0.000001046 0.000000490 44 1 0.000000331 0.000000276 0.000000442 45 1 0.000000155 -0.000000082 0.000000178 46 1 -0.000000234 0.000000400 -0.000000318 47 1 -0.000000248 0.000000604 -0.000000299 48 1 -0.000000159 0.000000694 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000677 RMS 0.000000138 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 47 DE= -6.82D-12 DEPred=-2.78D-11 R= 2.45D-01 Trust test= 2.45D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00289 0.00345 0.00410 0.00799 Eigenvalues --- 0.00947 0.01004 0.01199 0.01631 0.01662 Eigenvalues --- 0.01823 0.01906 0.02005 0.02119 0.02125 Eigenvalues --- 0.02176 0.02191 0.02219 0.02223 0.02233 Eigenvalues --- 0.02236 0.02241 0.02257 0.02263 0.02273 Eigenvalues --- 0.02286 0.02300 0.02322 0.02339 0.02365 Eigenvalues --- 0.02506 0.02530 0.02766 0.03322 0.04343 Eigenvalues --- 0.04728 0.05097 0.05170 0.05471 0.05522 Eigenvalues --- 0.05614 0.06043 0.06655 0.06711 0.07256 Eigenvalues --- 0.07816 0.08440 0.08662 0.09542 0.12722 Eigenvalues --- 0.14783 0.15153 0.15799 0.15933 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16014 Eigenvalues --- 0.16036 0.16064 0.16206 0.17376 0.17850 Eigenvalues --- 0.18962 0.19318 0.20610 0.21599 0.22009 Eigenvalues --- 0.22562 0.23042 0.23446 0.23562 0.23755 Eigenvalues --- 0.24139 0.24561 0.24862 0.24970 0.25033 Eigenvalues --- 0.25095 0.25430 0.25765 0.26021 0.26554 Eigenvalues --- 0.28630 0.29517 0.29629 0.30322 0.31667 Eigenvalues --- 0.33118 0.33704 0.33948 0.34586 0.34702 Eigenvalues --- 0.34857 0.34904 0.35027 0.35432 0.35507 Eigenvalues --- 0.35542 0.35565 0.35582 0.35600 0.35651 Eigenvalues --- 0.35963 0.36089 0.36190 0.36249 0.36508 Eigenvalues --- 0.38439 0.40408 0.40851 0.42506 0.42856 Eigenvalues --- 0.43164 0.43605 0.45583 0.46125 0.46526 Eigenvalues --- 0.47169 0.47269 0.47622 0.47866 0.48103 Eigenvalues --- 0.48636 0.49004 0.49812 0.51267 0.52407 Eigenvalues --- 0.52761 0.53254 0.53932 0.55891 0.59823 Eigenvalues --- 0.64344 0.66861 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.62818537D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11558 0.88442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00031 D98 -3.13450 0.00000 -0.00000 0.00000 0.00000 -3.13450 D99 3.13818 0.00000 -0.00000 0.00000 0.00000 3.13819 D100 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 -0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 -0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D113 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.760753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927018 6.670892 2 9 0 -1.997750 10.815099 2.821753 3 9 0 2.359738 9.388036 -0.061917 4 8 0 1.085624 8.421227 4.461228 5 7 0 1.126783 11.192979 5.092097 6 7 0 2.133698 10.914641 5.950856 7 7 0 2.715822 12.606106 4.574895 8 7 0 -0.490484 7.381935 6.489622 9 7 0 3.766025 4.254081 11.994217 10 6 0 3.058717 11.785222 5.601484 11 6 0 1.495584 12.200634 4.282501 12 6 0 -0.102799 10.427990 5.112374 13 6 0 -0.055572 9.191722 4.175585 14 6 0 -1.349483 8.336414 4.371343 15 6 0 -1.363224 7.113830 3.443057 16 6 0 -1.475574 7.878473 5.801369 17 6 0 -2.192676 7.231311 8.033137 18 6 0 -0.873237 7.015046 7.765432 19 6 0 2.983999 4.723209 11.281818 20 6 0 0.122011 6.432873 8.683173 21 6 0 -0.114163 6.374096 10.060771 22 6 0 0.817825 5.812363 10.915239 23 6 0 2.013695 5.303868 10.399546 24 6 0 2.264846 5.364921 9.026429 25 6 0 1.323786 5.925823 8.179842 26 6 0 0.065314 9.651159 2.725980 27 6 0 1.174696 9.300932 1.960736 28 6 0 1.276527 9.742007 0.653129 29 6 0 0.310461 10.530606 0.055141 30 6 0 -0.801521 10.887488 0.807240 31 6 0 -0.900503 10.445495 2.113008 32 1 0 4.012355 11.835286 6.107958 33 1 0 0.851200 12.602860 3.514229 34 1 0 0.925571 7.985641 5.320488 35 1 0 -2.207846 8.969394 4.137417 36 1 0 -2.742835 7.006207 8.933922 37 1 0 -1.027353 6.785462 10.475280 38 1 0 0.628384 5.772765 11.981487 39 1 0 3.192736 4.971124 8.628310 40 1 0 1.513383 5.968260 7.114591 41 1 0 1.952438 8.686501 2.392886 42 1 0 0.429441 10.854616 -0.971497 43 1 0 -1.592422 11.502732 0.395404 44 1 0 -0.928560 11.082701 4.834583 45 1 0 -0.245187 10.104478 6.142790 46 1 0 -0.478101 6.499641 3.616350 47 1 0 -2.251524 6.506140 3.627331 48 1 0 -1.372652 7.422601 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650609 4.233875 4.797595 0.000000 5 N 5.476904 3.880717 5.598381 2.842938 0.000000 6 N 5.963139 5.183633 6.207662 3.087809 1.352337 7 N 7.660955 5.338444 5.655334 4.492625 2.188486 8 N 2.551573 5.245162 7.420975 2.771034 4.369518 9 N 9.342946 12.664997 13.178979 9.016407 10.136723 10 C 7.242505 5.851145 6.189441 4.063218 2.083889 11 C 6.630855 4.031982 5.247041 3.805775 1.344183 12 C 4.116104 2.997938 5.823992 2.421453 1.448272 13 C 4.044524 2.870586 4.881464 1.406266 2.498597 14 C 2.846559 2.994220 5.875204 2.438241 3.848551 15 C 3.699058 3.806315 5.596187 2.956826 5.055584 16 C 1.735330 4.215987 7.167044 2.941139 4.273322 17 C 1.718774 6.327720 9.534455 4.992163 5.946708 18 C 2.540405 6.336000 8.794919 4.090508 5.348077 19 C 8.188604 11.554291 12.281312 7.987467 9.144388 20 C 3.985330 7.619287 9.498264 4.765179 6.046818 21 C 4.700653 8.699068 10.847711 6.081540 7.032020 22 C 6.073184 9.922668 11.647355 6.966502 7.934448 23 C 6.759169 10.192561 11.235764 6.770736 7.977296 24 C 6.291676 9.293663 9.939441 5.618954 7.123231 25 C 4.977413 7.977890 8.999261 4.484624 6.108675 26 C 5.271428 2.370688 3.620220 2.358993 3.017024 27 C 6.426981 3.619180 2.345856 2.652220 3.658901 28 C 7.589227 4.071283 1.345338 4.035160 4.672492 29 C 7.832707 3.614266 2.349193 4.946105 5.145488 30 C 6.919362 2.344028 3.605184 4.795350 4.708681 31 C 5.605981 1.357527 4.059273 3.681914 3.680162 32 H 8.027223 6.925409 6.840141 4.788869 3.125869 33 H 6.817604 3.433968 5.039802 4.293927 2.133864 34 H 4.129602 4.774444 5.744026 0.976566 3.221749 35 H 2.845340 2.276342 6.218721 3.354443 4.120133 36 H 2.454348 7.240263 10.612940 6.055112 6.874782 37 H 4.424467 8.703799 11.370062 6.580975 7.283211 38 H 6.770436 10.780650 12.692964 7.986095 8.780137 39 H 7.115402 9.737006 9.783815 5.805834 7.448788 40 H 4.918653 7.365349 7.994589 3.638731 5.615838 41 H 6.570626 4.507643 2.585363 2.258268 3.774901 42 H 8.864409 4.503506 2.589255 5.988860 6.112933 43 H 7.354135 2.554271 4.505625 5.761816 5.435894 44 H 4.186245 2.294834 6.136816 3.358537 2.074346 45 H 3.532789 3.821747 6.767371 2.726177 2.042325 46 H 4.196416 4.643694 5.470448 2.617547 5.175028 47 H 3.436252 4.390955 6.571120 3.936941 5.960282 48 H 4.593227 3.475725 4.882343 3.362091 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433578 6.421724 0.000000 9 N 9.140556 11.220766 7.629017 0.000000 10 C 1.317434 1.358423 5.724907 9.903808 0.000000 11 C 2.200994 1.318667 5.660009 11.303679 2.087023 12 C 2.437581 3.602458 3.365347 10.022211 3.475125 13 C 3.303474 4.415664 2.969721 10.005794 4.296304 14 C 4.612447 5.899018 2.477098 10.046993 5.730598 15 C 5.741401 6.934319 3.180426 10.373509 6.784856 16 C 4.718846 6.436036 1.300248 8.886054 5.988525 17 C 6.051472 8.058611 2.302734 7.749850 7.363978 18 C 5.247970 7.370267 1.381593 6.857718 6.549620 19 C 8.214378 10.353493 6.488914 1.157220 9.063323 20 C 5.621271 7.855865 2.467293 5.384142 6.838764 21 C 6.523866 8.771637 3.729674 4.825819 7.696278 22 C 7.239465 9.484582 4.874558 3.504899 8.302568 23 C 7.161426 9.367082 5.086923 2.591465 8.131508 24 C 6.346317 8.512009 4.253890 3.506461 7.319887 25 C 5.523825 7.717486 2.875531 4.827910 6.632532 26 C 4.034157 4.378971 4.429818 11.345656 4.667248 27 C 4.409626 4.486989 5.192897 11.526336 4.793357 28 C 5.493244 5.065065 6.538877 12.842710 5.642441 29 C 6.183133 5.524639 7.208202 13.923980 6.315765 30 C 5.922248 5.433283 6.683944 13.784521 6.220300 31 C 4.914829 4.879235 5.358009 12.559792 5.444240 32 H 2.098004 2.150684 6.344569 9.601218 1.080948 33 H 3.229865 2.145189 6.157202 12.251877 3.146155 34 H 3.230476 5.010949 1.933015 8.156677 4.366473 35 H 5.091321 6.136739 3.316961 10.938493 6.148908 36 H 6.924963 8.953040 3.344976 7.700965 8.222052 37 H 6.892951 9.094273 4.065647 5.629523 8.089960 38 H 8.066807 10.291237 5.831113 3.485880 9.097286 39 H 6.604220 8.657400 4.894089 3.488860 7.457317 40 H 5.119156 7.208115 2.530720 5.641237 6.206014 41 H 4.201977 4.550519 4.944998 10.729445 4.595761 42 H 7.129310 6.249617 8.280946 14.926808 7.140251 43 H 6.715122 6.102995 7.438731 14.689736 6.986856 44 H 3.263699 3.958500 4.077589 10.951234 4.120686 45 H 2.520376 4.181389 2.755486 9.195442 3.746157 46 H 5.635925 6.957649 3.005709 9.656283 6.662373 47 H 6.638059 7.923509 3.472893 10.549287 7.743685 48 H 6.092830 6.951973 4.187346 11.338541 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386896 1.551825 0.000000 14 C 4.799426 2.545198 1.563355 0.000000 15 C 5.895170 3.919049 2.562067 1.535127 0.000000 16 C 5.460386 2.976451 2.526698 1.506846 2.481721 17 C 7.236345 4.808034 4.826089 3.916754 4.665900 18 C 6.680752 4.390954 4.277090 3.673237 4.351181 19 C 10.349768 8.951809 8.927774 8.921266 9.276831 20 C 7.383745 5.363031 5.287829 4.937676 5.488938 21 C 8.362310 6.396939 6.525172 6.143802 6.775065 22 C 9.233773 7.471599 7.589850 7.341024 7.892040 23 C 9.233204 7.660964 7.624629 7.539664 7.941806 24 C 8.356051 6.823506 6.599958 6.600225 6.884448 25 C 7.388642 5.631519 5.348159 5.240418 5.573913 26 C 3.311835 2.515274 1.525467 2.537207 2.998826 27 C 3.728516 3.582607 2.535950 3.621160 3.663568 28 C 4.389211 4.717836 3.805916 4.764109 4.653955 29 C 4.697241 5.075127 4.347947 5.118544 5.094463 30 C 4.367891 4.385604 3.844191 4.417133 4.637191 31 C 3.678103 3.103680 2.557357 3.122480 3.617061 32 H 3.130481 4.461632 5.222118 6.633795 7.634834 33 H 1.080397 2.862558 3.591028 4.876496 5.919307 34 H 4.378184 2.658181 1.930823 2.489938 3.085998 35 H 4.917047 2.740303 2.164063 1.091867 2.153751 36 H 8.159778 5.769109 5.885544 4.952576 5.662553 37 H 8.604639 6.548555 6.813267 6.306130 7.047893 38 H 10.066972 8.330094 8.549220 8.270341 8.869596 39 H 8.604196 7.280092 6.942025 7.076630 7.227365 40 H 6.845695 5.148797 4.635740 4.618394 4.802849 41 H 4.016029 3.827845 2.732283 3.865170 3.817037 42 H 5.527469 6.121991 5.430737 6.168618 6.057674 43 H 5.013219 5.062000 4.689610 5.088485 5.348194 44 H 2.725994 1.089814 2.184533 2.816710 4.228146 45 H 3.299216 1.089354 2.176918 2.735607 4.181213 46 H 6.069639 4.220292 2.781830 2.168653 1.091192 47 H 6.848162 4.712035 3.512142 2.171897 1.091935 48 H 5.883327 4.245125 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933513 3.763056 2.452703 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764204 10.295910 6.771169 27 C 4.878297 7.245452 6.566110 10.540953 7.384109 28 C 6.127903 8.532495 7.914711 11.877408 8.761557 29 C 6.575931 8.988852 8.556219 12.919441 9.553527 30 C 5.869398 8.216844 7.963503 12.729700 9.095429 31 C 4.530376 6.859199 6.612006 11.484815 7.766192 32 H 6.772571 7.962744 7.060520 8.854828 7.138107 33 H 5.741491 7.651094 7.229805 11.268237 8.081982 34 H 2.451169 4.201302 3.186772 7.100566 3.790046 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204733 6.597069 2.932393 37 H 4.820894 2.742412 2.723919 4.581957 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673227 3.401334 40 H 3.782503 4.021679 2.686133 4.591148 2.147611 41 H 4.901218 7.149264 6.296225 9.786977 6.927988 42 H 7.639255 10.054216 9.631884 13.937849 10.623511 43 H 6.509482 8.771562 8.658745 13.616885 9.865590 44 H 3.391308 5.163519 5.013856 9.864993 6.126683 45 H 2.566226 3.952368 3.545702 8.111430 4.479851 46 H 2.769556 4.794071 4.199602 8.596584 5.102675 47 H 2.685487 4.465475 4.391189 9.443554 5.585748 48 H 3.436835 5.699227 5.407533 10.257522 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035578 9.075603 9.032095 7.931294 6.723577 27 C 8.708507 9.616682 9.375177 8.161166 7.077490 28 C 10.088636 10.998336 10.734670 9.499885 8.439010 29 C 10.842948 11.851622 11.714372 10.535081 9.393701 30 C 10.318479 11.425883 11.450528 10.366119 9.137303 31 C 8.964461 10.094445 10.178192 9.144783 7.885516 32 H 7.904269 8.342095 8.066709 7.310053 6.814899 33 H 9.087719 10.044247 10.101201 9.207090 8.159295 34 H 5.113551 6.002997 5.845746 4.732423 3.546453 35 H 6.797442 8.066003 8.394746 7.543186 6.170652 36 H 2.929040 4.246078 5.260284 5.270603 4.274725 37 H 1.083954 2.131940 3.383612 3.867258 3.396449 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271307 9.065236 8.692098 7.425253 6.442469 42 H 11.919794 12.917803 12.752305 11.552661 10.432634 43 H 11.041172 12.200676 12.309056 11.271461 10.010177 44 H 7.081472 8.234117 8.545208 7.775758 6.546541 45 H 5.411422 6.506036 6.802086 6.089256 4.906364 46 H 6.455911 7.444834 7.324662 6.170925 4.939790 47 H 6.780480 7.938251 8.093235 7.130936 5.817642 48 H 7.837402 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638024 5.628029 6.451491 7.214070 7.222834 33 H 3.154599 3.663430 4.068326 4.068406 3.605798 34 H 3.200854 3.616626 4.999223 5.880399 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092299 36 H 7.308900 8.320945 9.602677 10.028796 9.212817 37 H 8.334134 9.147353 10.513024 11.153257 10.504695 38 H 10.051039 10.637756 12.021092 12.844292 12.372098 39 H 8.156040 8.202211 9.488766 10.616712 10.588984 40 H 5.909361 6.146839 7.486505 8.491046 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735563 3.982133 4.913698 4.968204 4.034072 45 H 3.460708 4.489023 5.708185 6.127789 5.421319 46 H 3.319657 3.649661 4.729940 5.436241 5.220048 47 H 4.008905 4.725186 5.635943 5.959919 5.408478 48 H 2.672602 3.194834 3.928993 4.239614 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482848 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996810 4.958509 0.000000 35 H 2.825995 7.126518 4.790428 3.490807 0.000000 36 H 7.857974 8.771468 8.579783 5.241508 5.210257 37 H 9.129048 8.364979 9.264303 5.641473 6.806735 38 H 11.025369 9.094161 10.880914 7.025243 8.932641 39 H 9.443119 7.358034 9.480506 5.016875 8.082114 40 H 7.133604 6.456018 7.577533 2.762997 5.631867 41 H 3.363282 5.287708 4.219953 3.180647 4.520109 42 H 3.383830 7.994852 4.832802 6.932982 6.050648 43 H 2.132291 8.009830 4.112012 6.554897 4.560615 44 H 2.795315 5.157568 2.687334 3.642209 2.566842 45 H 4.096935 4.596038 3.788576 2.556623 3.026874 46 H 4.243610 7.405499 6.247140 2.661312 3.059937 47 H 4.431360 8.590081 6.841761 3.892254 2.515893 48 H 3.072646 7.889570 5.747174 3.761489 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282195 4.950987 4.296781 0.000000 40 H 4.743701 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821462 10.108622 7.363618 5.465904 42 H 11.090127 12.235561 13.915623 11.593427 9.509796 43 H 9.718461 11.143421 13.114946 11.547310 9.242504 44 H 6.059206 7.091790 9.038679 8.290284 6.108930 45 H 4.860858 5.513449 7.322379 6.659462 4.598398 46 H 5.801914 6.886821 8.469249 6.397746 4.060304 47 H 5.352697 6.962114 8.866996 7.550234 5.159925 48 H 6.692476 8.111261 9.929698 8.104844 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472562 5.967140 4.508154 0.000000 45 H 4.571870 7.185465 6.066515 1.770685 0.000000 46 H 3.490952 6.390444 6.053687 4.763554 4.408174 47 H 4.893989 6.873575 5.987128 4.914530 4.827107 48 H 3.557202 5.135112 4.549723 4.420181 4.743274 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4775652670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 -0.000012 0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000206 -0.000000085 2 9 0.000000474 0.000000606 0.000000399 3 9 0.000000260 0.000000589 -0.000000049 4 8 0.000000192 -0.000000256 0.000000269 5 7 -0.000000276 0.000000442 0.000000248 6 7 0.000000701 -0.000000047 0.000000474 7 7 0.000000548 -0.000000070 0.000000752 8 7 -0.000000423 0.000000069 -0.000000305 9 7 -0.000000740 -0.000001283 -0.000000990 10 6 0.000000607 -0.000000638 0.000000590 11 6 0.000000359 -0.000000459 0.000000698 12 6 0.000000241 -0.000000484 0.000000078 13 6 -0.000000168 0.000000862 0.000000065 14 6 0.000000168 0.000000392 0.000000157 15 6 -0.000000262 0.000000708 -0.000000058 16 6 0.000000082 -0.000000029 -0.000000090 17 6 -0.000000362 -0.000000040 -0.000000249 18 6 -0.000000011 -0.000000274 -0.000000298 19 6 0.000000075 -0.000001604 -0.000000117 20 6 -0.000000263 -0.000000498 -0.000000142 21 6 -0.000000243 -0.000000691 -0.000000509 22 6 -0.000000239 -0.000000939 -0.000000553 23 6 -0.000000647 -0.000000838 -0.000000531 24 6 -0.000000562 -0.000000691 -0.000000769 25 6 -0.000000108 -0.000000673 -0.000000416 26 6 -0.000000061 0.000000490 0.000000177 27 6 0.000000355 0.000000347 -0.000000078 28 6 -0.000000271 0.000000697 0.000000670 29 6 0.000000330 0.000000938 0.000000036 30 6 0.000000437 0.000000819 0.000000349 31 6 -0.000000024 0.000000739 0.000000587 32 1 0.000000426 -0.000000443 0.000000474 33 1 0.000000499 0.000000363 0.000000580 34 1 0.000000069 -0.000000072 -0.000000125 35 1 -0.000000082 0.000000629 0.000000015 36 1 -0.000000080 -0.000000199 -0.000000188 37 1 -0.000000181 -0.000000589 -0.000000225 38 1 -0.000000284 -0.000001070 -0.000000376 39 1 -0.000000344 -0.000000907 -0.000000577 40 1 -0.000000295 -0.000000399 -0.000000427 41 1 -0.000000059 0.000000380 -0.000000030 42 1 0.000000206 0.000001015 0.000000431 43 1 0.000000262 0.000001058 0.000000509 44 1 0.000000227 0.000000330 0.000000245 45 1 0.000000164 -0.000000042 0.000000290 46 1 -0.000000237 0.000000388 -0.000000345 47 1 -0.000000255 0.000000541 -0.000000322 48 1 -0.000000115 0.000000627 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000109 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 48 DE= -3.09D-11 DEPred=-6.76D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00279 0.00353 0.00392 0.00776 Eigenvalues --- 0.00987 0.01076 0.01124 0.01532 0.01632 Eigenvalues --- 0.01819 0.01907 0.01993 0.02117 0.02125 Eigenvalues --- 0.02176 0.02190 0.02218 0.02220 0.02231 Eigenvalues --- 0.02237 0.02240 0.02256 0.02263 0.02274 Eigenvalues --- 0.02292 0.02300 0.02310 0.02342 0.02348 Eigenvalues --- 0.02501 0.02517 0.02650 0.03309 0.04414 Eigenvalues --- 0.04650 0.04937 0.05125 0.05330 0.05517 Eigenvalues --- 0.05602 0.06005 0.06623 0.06844 0.07146 Eigenvalues --- 0.07322 0.08462 0.08640 0.09503 0.12554 Eigenvalues --- 0.14923 0.15631 0.15767 0.15932 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16032 0.16070 0.16138 0.17393 0.17541 Eigenvalues --- 0.18693 0.19267 0.21008 0.21981 0.22138 Eigenvalues --- 0.22718 0.23066 0.23305 0.23459 0.23794 Eigenvalues --- 0.24111 0.24581 0.24824 0.24980 0.25018 Eigenvalues --- 0.25050 0.25573 0.25862 0.26008 0.26776 Eigenvalues --- 0.28746 0.29458 0.29683 0.30318 0.31373 Eigenvalues --- 0.33148 0.33739 0.34026 0.34549 0.34678 Eigenvalues --- 0.34797 0.34925 0.35010 0.35481 0.35499 Eigenvalues --- 0.35533 0.35558 0.35581 0.35604 0.35657 Eigenvalues --- 0.35910 0.36060 0.36225 0.36300 0.36758 Eigenvalues --- 0.38441 0.40331 0.40698 0.42689 0.42789 Eigenvalues --- 0.43122 0.43657 0.45849 0.46122 0.46581 Eigenvalues --- 0.47193 0.47282 0.47551 0.48002 0.48373 Eigenvalues --- 0.48612 0.49143 0.49796 0.51245 0.52481 Eigenvalues --- 0.52781 0.53601 0.53966 0.55986 0.59978 Eigenvalues --- 0.64469 0.66937 1.30065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.00481848D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88592 0.11408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 -0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.435544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927009 6.670887 2 9 0 -1.997754 10.815097 2.821752 3 9 0 2.359737 9.388039 -0.061917 4 8 0 1.085624 8.421235 4.461231 5 7 0 1.126776 11.192980 5.092108 6 7 0 2.133674 10.914646 5.950888 7 7 0 2.715839 12.606081 4.574908 8 7 0 -0.490484 7.381936 6.489619 9 7 0 3.766035 4.254091 11.994210 10 6 0 3.058708 11.785212 5.601517 11 6 0 1.495602 12.200615 4.282499 12 6 0 -0.102810 10.427994 5.112370 13 6 0 -0.055575 9.191726 4.175585 14 6 0 -1.349484 8.336414 4.371341 15 6 0 -1.363222 7.113831 3.443054 16 6 0 -1.475576 7.878471 5.801366 17 6 0 -2.192677 7.231304 8.033132 18 6 0 -0.873237 7.015044 7.765428 19 6 0 2.984006 4.723216 11.281813 20 6 0 0.122013 6.432874 8.683169 21 6 0 -0.114151 6.374116 10.060769 22 6 0 0.817839 5.812386 10.915237 23 6 0 2.013700 5.303873 10.399541 24 6 0 2.264841 5.364907 9.026421 25 6 0 1.323779 5.925808 8.179835 26 6 0 0.065312 9.651160 2.725980 27 6 0 1.174695 9.300935 1.960737 28 6 0 1.276525 9.742009 0.653130 29 6 0 0.310459 10.530608 0.055141 30 6 0 -0.801524 10.887488 0.807239 31 6 0 -0.900506 10.445495 2.113008 32 1 0 4.012337 11.835276 6.108007 33 1 0 0.851236 12.602835 3.514210 34 1 0 0.925572 7.985649 5.320493 35 1 0 -2.207849 8.969393 4.137415 36 1 0 -2.742835 7.006197 8.933918 37 1 0 -1.027333 6.785497 10.475280 38 1 0 0.628406 5.772803 11.981487 39 1 0 3.192725 4.971097 8.628300 40 1 0 1.513369 5.968231 7.114582 41 1 0 1.952438 8.686506 2.392887 42 1 0 0.429438 10.854617 -0.971497 43 1 0 -1.592426 11.502730 0.395403 44 1 0 -0.928565 11.082707 4.834567 45 1 0 -0.245210 10.104486 6.142786 46 1 0 -0.478098 6.499644 3.616347 47 1 0 -2.251521 6.506138 3.627327 48 1 0 -1.372651 7.422602 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476902 3.880721 5.598390 2.842933 0.000000 6 N 5.963124 5.183638 6.207693 3.087813 1.352338 7 N 7.660955 5.338459 5.655329 4.492601 2.188486 8 N 2.551573 5.245160 7.420972 2.771031 4.369510 9 N 9.342946 12.664993 13.178972 9.016400 10.136709 10 C 7.242494 5.851156 6.189465 4.063208 2.083890 11 C 6.630861 4.031994 5.247024 3.805751 1.344183 12 C 4.116106 2.997932 5.823992 2.421454 1.448273 13 C 4.044525 2.870584 4.881464 1.406267 2.498597 14 C 2.846558 2.994219 5.875203 2.438242 3.848550 15 C 3.699056 3.806313 5.596184 2.956829 5.055584 16 C 1.735330 4.215986 7.167043 2.941138 4.273318 17 C 1.718774 6.327720 9.534453 4.992160 5.946702 18 C 2.540405 6.335998 8.794917 4.090504 5.348068 19 C 8.188604 11.554288 12.281306 7.987461 9.144375 20 C 3.985330 7.619285 9.498260 4.765174 6.046807 21 C 4.700654 8.699060 10.847701 6.081528 7.031994 22 C 6.073185 9.922659 11.647345 6.966490 7.934422 23 C 6.759169 10.192558 11.235758 6.770730 7.977284 24 C 6.291674 9.293664 9.939441 5.618955 7.123232 25 C 4.977412 7.977893 8.999262 4.484627 6.108679 26 C 5.271429 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919362 2.344028 3.605184 4.795351 4.708690 31 C 5.605982 1.357526 4.059273 3.681915 3.680169 32 H 8.027206 6.925420 6.840177 4.788863 3.125870 33 H 6.817622 3.433985 5.039758 4.293899 2.133864 34 H 4.129603 4.774444 5.744028 0.976566 3.221740 35 H 2.845340 2.276341 6.218721 3.354445 4.120133 36 H 2.454349 7.240264 10.612938 6.055109 6.874776 37 H 4.424469 8.703785 11.370048 6.580958 7.283175 38 H 6.770438 10.780639 12.692951 7.986080 8.780104 39 H 7.115400 9.737012 9.783819 5.805841 7.448800 40 H 4.918650 7.365357 7.994596 3.638745 5.615858 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864409 4.503506 2.589255 5.988862 6.112943 43 H 7.354135 2.554271 4.505625 5.761816 5.435903 44 H 4.186261 2.294822 6.136806 3.358537 2.074346 45 H 3.532783 3.821733 6.767376 2.726184 2.042325 46 H 4.196414 4.643691 5.470444 2.617550 5.175026 47 H 3.436250 4.390954 6.571117 3.936944 5.960282 48 H 4.593226 3.475723 4.882341 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421707 0.000000 9 N 9.140533 11.220726 7.629017 0.000000 10 C 1.317434 1.358422 5.724887 9.903768 0.000000 11 C 2.200994 1.318668 5.659998 11.303654 2.087024 12 C 2.437581 3.602459 3.365349 10.022213 3.475126 13 C 3.303479 4.415656 2.969720 10.005791 4.296302 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741404 6.934310 3.180426 10.373508 6.784853 16 C 4.718835 6.436028 1.300248 8.886053 5.988513 17 C 6.051451 8.058602 2.302734 7.749851 7.363957 18 C 5.247948 7.370249 1.381593 6.857718 6.549595 19 C 8.214355 10.353456 6.488913 1.157220 9.063284 20 C 5.621247 7.855840 2.467293 5.384142 6.838734 21 C 6.523822 8.771596 3.729671 4.825820 7.696228 22 C 7.239422 9.484538 4.874556 3.504900 8.302515 23 C 7.161402 9.367048 5.086922 2.591465 8.131471 24 C 6.346315 8.511990 4.253891 3.506461 7.319870 25 C 5.523825 7.717472 2.875533 4.827910 6.632519 26 C 4.034173 4.378971 4.429815 11.345651 4.667259 27 C 4.409650 4.486982 5.192894 11.526329 4.793372 28 C 5.493271 5.065065 6.538874 12.842703 5.642463 29 C 6.183158 5.524649 7.208200 13.923974 6.315789 30 C 5.922267 5.433298 6.683941 13.784515 6.220321 31 C 4.914843 4.879246 5.358007 12.559787 5.444255 32 H 2.098004 2.150684 6.344546 9.601167 1.080948 33 H 3.229866 2.145189 6.157196 12.251856 3.146155 34 H 3.230470 5.010923 1.933013 8.156670 4.366454 35 H 5.091318 6.136742 3.316960 10.938492 6.148907 36 H 6.924939 8.953032 3.344975 7.700965 8.222030 37 H 6.892892 9.094225 4.065642 5.629525 8.089898 38 H 8.066753 10.291184 5.831110 3.485881 9.097222 39 H 6.604233 8.657389 4.894091 3.488859 7.457314 40 H 5.119179 7.208116 2.530725 5.641237 6.206022 41 H 4.202003 4.550502 4.944996 10.729438 4.595772 42 H 7.129337 6.249629 8.280943 14.926801 7.140279 43 H 6.715138 6.103015 7.438729 14.689731 6.986878 44 H 3.263698 3.958506 4.077599 10.951244 4.120688 45 H 2.520372 4.181391 2.755491 9.195454 3.746157 46 H 5.635928 6.957633 3.005709 9.656281 6.662367 47 H 6.638058 7.923502 3.472893 10.549285 7.743680 48 H 6.092839 6.951968 4.187346 11.338539 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895160 3.919048 2.562068 1.535127 0.000000 16 C 5.460383 2.976453 2.526698 1.506845 2.481719 17 C 7.236345 4.808037 4.826088 3.916754 4.665899 18 C 6.680743 4.390957 4.277089 3.673236 4.351180 19 C 10.349745 8.951812 8.927772 8.921265 9.276830 20 C 7.383730 5.363034 5.287828 4.937675 5.488937 21 C 8.362284 6.396930 6.525163 6.143799 6.775065 22 C 9.233744 7.471592 7.589842 7.341021 7.892040 23 C 9.233183 7.660966 7.624627 7.539663 7.941805 24 C 8.356041 6.823519 6.599961 6.600225 6.884444 25 C 7.388636 5.631534 5.348164 5.240419 5.573909 26 C 3.311827 2.515272 1.525466 2.537207 2.998824 27 C 3.728499 3.582607 2.535950 3.621159 3.663566 28 C 4.389198 4.717835 3.805916 4.764107 4.653952 29 C 4.697239 5.075125 4.347947 5.118543 5.094461 30 C 4.367896 4.385600 3.844190 4.417132 4.637188 31 C 3.678107 3.103676 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222119 6.633791 7.634832 33 H 1.080397 2.862561 3.591015 4.876494 5.919295 34 H 4.378162 2.658182 1.930825 2.489941 3.086004 35 H 4.917051 2.740300 2.164064 1.091867 2.153751 36 H 8.159780 5.769112 5.885544 4.952576 5.662552 37 H 8.604605 6.548537 6.813253 6.306124 7.047895 38 H 10.066936 8.330080 8.549209 8.270337 8.869598 39 H 8.604193 7.280112 6.942034 7.076632 7.227360 40 H 6.845701 5.148822 4.635753 4.618397 4.802842 41 H 4.016005 3.827847 2.732284 3.865170 3.817036 42 H 5.527467 6.121988 5.430737 6.168617 6.057671 43 H 5.013230 5.061995 4.689608 5.088483 5.348191 44 H 2.726001 1.089814 2.184532 2.816714 4.228146 45 H 3.299220 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220292 2.781830 2.168653 1.091192 47 H 6.848156 4.712035 3.512143 2.171897 1.091935 48 H 5.883319 4.245124 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764202 10.295906 6.771166 27 C 4.878296 7.245450 6.566107 10.540948 7.384106 28 C 6.127901 8.532493 7.914708 11.877402 8.761553 29 C 6.575930 8.988851 8.556217 12.919436 9.553524 30 C 5.869397 8.216843 7.963501 12.729696 9.095426 31 C 4.530376 6.859198 6.612004 11.484811 7.766189 32 H 6.772557 7.962717 7.060490 8.854780 7.138069 33 H 5.741494 7.651105 7.229804 11.268219 8.081975 34 H 2.451170 4.201300 3.186769 7.100560 3.790041 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820891 2.742418 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631880 2.673226 3.401334 40 H 3.782505 4.021674 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054215 9.631882 13.937844 10.623507 43 H 6.509481 8.771561 8.658743 13.616881 9.865587 44 H 3.391320 5.163536 5.013870 9.865004 6.126695 45 H 2.566225 3.952367 3.545706 8.111442 4.479858 46 H 2.769555 4.794070 4.199601 8.596582 5.102674 47 H 2.685485 4.465473 4.391188 9.443553 5.585747 48 H 3.436834 5.699226 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035568 9.075594 9.032091 7.931296 6.723580 27 C 8.708497 9.616672 9.375172 8.161166 7.077492 28 C 10.088626 10.998326 10.734664 9.499885 8.439012 29 C 10.842939 11.851613 11.714367 10.535082 9.393703 30 C 10.318470 11.425874 11.450523 10.366120 9.137305 31 C 8.964452 10.094436 10.178188 9.144784 7.885519 32 H 7.904208 8.342031 8.066662 7.310031 6.814883 33 H 9.087703 10.044228 10.101186 9.207082 8.159292 34 H 5.113539 6.002986 5.845740 4.732424 3.546456 35 H 6.797438 8.066000 8.394745 7.543186 6.170654 36 H 2.929044 4.246082 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396449 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388608 2.140991 1.082824 41 H 8.271297 9.065226 8.692092 7.425254 6.442471 42 H 11.919785 12.917794 12.752300 11.552662 10.432635 43 H 11.041163 12.200668 12.309052 11.271462 10.010179 44 H 7.081475 8.234121 8.545219 7.775777 6.546562 45 H 5.411416 6.506034 6.802096 6.089278 4.906388 46 H 6.455912 7.444835 7.324660 6.170920 4.939785 47 H 6.780484 7.938255 8.093233 7.130929 5.817635 48 H 7.837402 8.942074 8.944595 7.837214 6.554282 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638039 5.628051 6.451521 7.214102 7.222860 33 H 3.154578 3.663393 4.068289 4.068381 3.605790 34 H 3.200855 3.616628 4.999225 5.880401 5.636753 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308899 8.320944 9.602675 10.028796 9.212818 37 H 8.334120 9.147339 10.513010 11.153244 10.504681 38 H 10.051027 10.637743 12.021079 12.844280 12.372086 39 H 8.156046 8.202216 9.488771 10.616717 10.588989 40 H 5.909371 6.146848 7.486512 8.491053 8.327087 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913686 4.968190 4.034058 45 H 3.460707 4.489027 5.708187 6.127787 5.421313 46 H 3.319654 3.649658 4.729936 5.436238 5.220045 47 H 4.008904 4.725184 5.635940 5.959917 5.408476 48 H 2.672601 3.194832 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482865 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435467 4.996792 4.958487 0.000000 35 H 2.825995 7.126517 4.790437 3.490810 0.000000 36 H 7.857974 8.771438 8.579798 5.241505 5.210258 37 H 9.129035 8.364904 9.264283 5.641457 6.806729 38 H 11.025357 9.094082 10.880890 7.025229 8.932637 39 H 9.443125 7.358029 9.480502 5.016881 8.082117 40 H 7.133613 6.456025 7.577537 2.763012 5.631870 41 H 3.363282 5.287727 4.219910 3.180650 4.520110 42 H 3.383830 7.994888 4.832778 6.932984 6.050648 43 H 2.132291 8.009857 4.112015 6.554898 4.560613 44 H 2.795302 5.157569 2.687345 3.642213 2.566844 45 H 4.096927 4.596037 3.788583 2.556632 3.026863 46 H 4.243607 7.405495 6.247120 2.661318 3.059937 47 H 4.431359 8.590076 6.841755 3.892259 2.515894 48 H 3.072644 7.889576 5.747161 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743693 4.291549 4.950567 2.471003 0.000000 41 H 8.225212 8.821449 10.108609 7.363623 5.465913 42 H 11.090126 12.235548 13.915611 11.593432 9.509803 43 H 9.718461 11.143408 13.114934 11.547315 9.242511 44 H 6.059223 7.091785 9.038678 8.290308 6.108959 45 H 4.860858 5.513430 7.322370 6.659493 4.598434 46 H 5.801912 6.886824 8.469251 6.397739 4.060294 47 H 5.352696 6.962122 8.867003 7.550224 5.159911 48 H 6.692475 8.111262 9.929699 8.104840 5.718831 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967125 4.508139 0.000000 45 H 4.571878 7.185463 6.066506 1.770685 0.000000 46 H 3.490949 6.390441 6.053683 4.763555 4.408176 47 H 4.893988 6.873573 5.987126 4.914532 4.827103 48 H 3.557201 5.135110 4.549720 4.420178 4.743271 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781518004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000014 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2834 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000182 -0.000000053 2 9 0.000000169 0.000000727 0.000000370 3 9 0.000000034 0.000000657 0.000000153 4 8 -0.000000058 0.000000143 -0.000000030 5 7 0.000000569 -0.000000129 0.000000501 6 7 0.000000275 -0.000000480 0.000000190 7 7 0.000000428 -0.000000075 0.000000538 8 7 -0.000000204 -0.000000170 -0.000000130 9 7 -0.000000417 -0.000001543 -0.000000612 10 6 0.000000280 -0.000000382 0.000000598 11 6 0.000000272 0.000000148 0.000000706 12 6 0.000000301 0.000000258 0.000000327 13 6 0.000000169 0.000000146 0.000000266 14 6 0.000000016 0.000000329 -0.000000024 15 6 -0.000000234 0.000000576 -0.000000225 16 6 -0.000000018 0.000000234 -0.000000011 17 6 -0.000000146 -0.000000092 -0.000000077 18 6 -0.000000116 -0.000000162 -0.000000442 19 6 -0.000000681 -0.000001048 -0.000000918 20 6 -0.000000300 -0.000000465 -0.000000329 21 6 -0.000000265 -0.000000685 -0.000000266 22 6 -0.000000258 -0.000001017 -0.000000449 23 6 -0.000000225 -0.000001089 -0.000000439 24 6 -0.000000370 -0.000000761 -0.000000425 25 6 -0.000000165 -0.000000595 -0.000000470 26 6 0.000000115 0.000000491 0.000000172 27 6 0.000000093 0.000000422 0.000000105 28 6 0.000000197 0.000000646 0.000000076 29 6 0.000000138 0.000000900 0.000000352 30 6 0.000000268 0.000000878 0.000000441 31 6 0.000000311 0.000000683 0.000000103 32 1 0.000000457 -0.000000569 0.000000501 33 1 0.000000498 0.000000287 0.000000690 34 1 -0.000000194 -0.000000015 -0.000000205 35 1 0.000000065 0.000000513 0.000000068 36 1 -0.000000175 -0.000000192 -0.000000199 37 1 -0.000000201 -0.000000683 -0.000000266 38 1 -0.000000344 -0.000001116 -0.000000443 39 1 -0.000000401 -0.000000811 -0.000000597 40 1 -0.000000281 -0.000000368 -0.000000385 41 1 -0.000000004 0.000000297 0.000000043 42 1 0.000000256 0.000001014 0.000000382 43 1 0.000000340 0.000001037 0.000000510 44 1 0.000000315 0.000000199 0.000000486 45 1 0.000000171 -0.000000009 0.000000244 46 1 -0.000000221 0.000000393 -0.000000308 47 1 -0.000000214 0.000000623 -0.000000313 48 1 -0.000000147 0.000000671 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001543 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000088 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 49 DE= -3.73D-11 DEPred=-1.44D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00134 0.00277 0.00308 0.00405 0.00785 Eigenvalues --- 0.00986 0.01090 0.01144 0.01533 0.01653 Eigenvalues --- 0.01822 0.01897 0.02002 0.02105 0.02125 Eigenvalues --- 0.02175 0.02191 0.02219 0.02222 0.02231 Eigenvalues --- 0.02236 0.02242 0.02256 0.02263 0.02274 Eigenvalues --- 0.02290 0.02301 0.02316 0.02345 0.02354 Eigenvalues --- 0.02500 0.02505 0.02654 0.03324 0.04439 Eigenvalues --- 0.04715 0.04974 0.05153 0.05409 0.05527 Eigenvalues --- 0.05611 0.06005 0.06676 0.06840 0.07315 Eigenvalues --- 0.07882 0.08461 0.08746 0.09557 0.12636 Eigenvalues --- 0.15104 0.15653 0.15847 0.15938 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16014 Eigenvalues --- 0.16040 0.16073 0.16230 0.17412 0.17892 Eigenvalues --- 0.18941 0.19311 0.21104 0.21943 0.22108 Eigenvalues --- 0.22480 0.23042 0.23357 0.23517 0.23795 Eigenvalues --- 0.24113 0.24572 0.24844 0.24992 0.24999 Eigenvalues --- 0.25073 0.25650 0.25894 0.26054 0.26977 Eigenvalues --- 0.28703 0.29456 0.29732 0.30335 0.31661 Eigenvalues --- 0.33168 0.33836 0.34072 0.34579 0.34702 Eigenvalues --- 0.34885 0.34940 0.35037 0.35490 0.35512 Eigenvalues --- 0.35537 0.35555 0.35579 0.35607 0.35663 Eigenvalues --- 0.35943 0.36060 0.36252 0.36288 0.36729 Eigenvalues --- 0.38411 0.40364 0.40733 0.42700 0.42850 Eigenvalues --- 0.43221 0.43727 0.46042 0.46130 0.46484 Eigenvalues --- 0.47193 0.47289 0.47577 0.48003 0.48425 Eigenvalues --- 0.48752 0.49299 0.49993 0.51427 0.52511 Eigenvalues --- 0.52859 0.53521 0.53954 0.56061 0.60005 Eigenvalues --- 0.64620 0.67178 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.82953481D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31799 0.68201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.138281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927019 6.670891 2 9 0 -1.997751 10.815097 2.821755 3 9 0 2.359737 9.388037 -0.061919 4 8 0 1.085626 8.421231 4.461230 5 7 0 1.126779 11.192982 5.092102 6 7 0 2.133691 10.914643 5.950864 7 7 0 2.715825 12.606101 4.574899 8 7 0 -0.490484 7.381934 6.489620 9 7 0 3.766026 4.254079 11.994214 10 6 0 3.058715 11.785219 5.601491 11 6 0 1.495586 12.200631 4.282503 12 6 0 -0.102803 10.427991 5.112373 13 6 0 -0.055572 9.191724 4.175585 14 6 0 -1.349481 8.336414 4.371342 15 6 0 -1.363219 7.113829 3.443057 16 6 0 -1.475574 7.878473 5.801368 17 6 0 -2.192676 7.231313 8.033136 18 6 0 -0.873237 7.015046 7.765431 19 6 0 2.983999 4.723207 11.281816 20 6 0 0.122011 6.432873 8.683172 21 6 0 -0.114159 6.374103 10.060770 22 6 0 0.817829 5.812370 10.915238 23 6 0 2.013695 5.303867 10.399544 24 6 0 2.264843 5.364914 9.026426 25 6 0 1.323783 5.925817 8.179839 26 6 0 0.065314 9.651160 2.725981 27 6 0 1.174696 9.300933 1.960736 28 6 0 1.276525 9.742007 0.653129 29 6 0 0.310459 10.530606 0.055141 30 6 0 -0.801523 10.887487 0.807241 31 6 0 -0.900504 10.445494 2.113009 32 1 0 4.012351 11.835282 6.107967 33 1 0 0.851206 12.602858 3.514228 34 1 0 0.925573 7.985644 5.320490 35 1 0 -2.207846 8.969393 4.137414 36 1 0 -2.742834 7.006211 8.933923 37 1 0 -1.027346 6.785475 10.475280 38 1 0 0.628390 5.772777 11.981487 39 1 0 3.192730 4.971112 8.628307 40 1 0 1.513378 5.968249 7.114588 41 1 0 1.952440 8.686504 2.392886 42 1 0 0.429438 10.854615 -0.971498 43 1 0 -1.592425 11.502729 0.395405 44 1 0 -0.928563 11.082702 4.834577 45 1 0 -0.245196 10.104481 6.142789 46 1 0 -0.478095 6.499642 3.616351 47 1 0 -2.251517 6.506136 3.627330 48 1 0 -1.372647 7.422599 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476900 3.880716 5.598387 2.842938 0.000000 6 N 5.963132 5.183632 6.207671 3.087807 1.352338 7 N 7.660951 5.338446 5.655335 4.492617 2.188486 8 N 2.551573 5.245160 7.420975 2.771034 4.369517 9 N 9.342946 12.664994 13.178979 9.016404 10.136723 10 C 7.242499 5.851146 6.189447 4.063212 2.083890 11 C 6.630852 4.031983 5.247041 3.805769 1.344183 12 C 4.116101 2.997934 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848551 15 C 3.699060 3.806315 5.596184 2.956826 5.055584 16 C 1.735330 4.215985 7.167044 2.941139 4.273321 17 C 1.718774 6.327717 9.534455 4.992162 5.946703 18 C 2.540405 6.335997 8.794919 4.090506 5.348074 19 C 8.188604 11.554289 12.281313 7.987465 9.144387 20 C 3.985330 7.619284 9.498264 4.765177 6.046815 21 C 4.700653 8.699063 10.847709 6.081535 7.032012 22 C 6.073184 9.922663 11.647353 6.966498 7.934441 23 C 6.759169 10.192558 11.235764 6.770734 7.977295 24 C 6.291675 9.293662 9.939443 5.618954 7.123235 25 C 4.977413 7.977889 8.999263 4.484626 6.108679 26 C 5.271427 2.370688 3.620220 2.358994 3.017027 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589225 4.071283 1.345338 4.035162 4.672498 29 C 7.832705 3.614266 2.349193 4.946107 5.145493 30 C 6.919359 2.344028 3.605184 4.795351 4.708684 31 C 5.605978 1.357526 4.059273 3.681915 3.680164 32 H 8.027217 6.925409 6.840149 4.788863 3.125870 33 H 6.817606 3.433972 5.039798 4.293923 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221748 35 H 2.845340 2.276340 6.218719 3.354444 4.120133 36 H 2.454348 7.240260 10.612939 6.055111 6.874776 37 H 4.424468 8.703792 11.370058 6.580969 7.283198 38 H 6.770436 10.780645 12.692962 7.986090 8.780128 39 H 7.115402 9.737007 9.783819 5.805836 7.448796 40 H 4.918652 7.365350 7.994593 3.638736 5.615847 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864407 4.503506 2.589255 5.988862 6.112938 43 H 7.354131 2.554271 4.505625 5.761816 5.435897 44 H 4.186246 2.294826 6.136813 3.358537 2.074346 45 H 3.532782 3.821739 6.767375 2.726180 2.042325 46 H 4.196418 4.643693 5.470446 2.617546 5.175026 47 H 3.436255 4.390956 6.571117 3.936941 5.960282 48 H 4.593229 3.475727 4.882340 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421721 0.000000 9 N 9.140553 11.220759 7.629017 0.000000 10 C 1.317434 1.358423 5.724902 9.903801 0.000000 11 C 2.200994 1.318668 5.660008 11.303676 2.087024 12 C 2.437582 3.602458 3.365349 10.022214 3.475126 13 C 3.303473 4.415661 2.969722 10.005793 4.296301 14 C 4.612445 5.899015 2.477097 10.046992 5.730595 15 C 5.741399 6.934315 3.180424 10.373505 6.784852 16 C 4.718842 6.436033 1.300248 8.886053 5.988522 17 C 6.051465 8.058606 2.302734 7.749850 7.363970 18 C 5.247964 7.370261 1.381593 6.857718 6.549613 19 C 8.214375 10.353486 6.488914 1.157220 9.063316 20 C 5.621265 7.855859 2.467293 5.384142 6.838757 21 C 6.523854 8.771625 3.729673 4.825820 7.696264 22 C 7.239454 9.484570 4.874557 3.504900 8.302554 23 C 7.161422 9.367076 5.086922 2.591465 8.131501 24 C 6.346320 8.512008 4.253890 3.506461 7.319886 25 C 5.523827 7.717485 2.875532 4.827909 6.632531 26 C 4.034160 4.378971 4.429817 11.345655 4.667249 27 C 4.409631 4.486988 5.192897 11.526335 4.793360 28 C 5.493251 5.065066 6.538876 12.842709 5.642446 29 C 6.183139 5.524643 7.208202 13.923979 6.315771 30 C 5.922253 5.433288 6.683942 13.784519 6.220305 31 C 4.914831 4.879237 5.358007 12.559790 5.444243 32 H 2.098004 2.150684 6.344564 9.601209 1.080948 33 H 3.229866 2.145189 6.157202 12.251875 3.146155 34 H 3.230473 5.010942 1.933015 8.156674 4.366466 35 H 5.091320 6.136739 3.316961 10.938493 6.148907 36 H 6.924953 8.953034 3.344976 7.700965 8.222043 37 H 6.892933 9.094257 4.065645 5.629524 8.089942 38 H 8.066792 10.291222 5.831112 3.485881 9.097268 39 H 6.604228 8.657403 4.894089 3.488859 7.457321 40 H 5.119165 7.208119 2.530721 5.641237 6.206019 41 H 4.201983 4.550515 4.944999 10.729445 4.595762 42 H 7.129318 6.249622 8.280945 14.926807 7.140259 43 H 6.715125 6.103000 7.438729 14.689734 6.986861 44 H 3.263700 3.958502 4.077593 10.951240 4.120688 45 H 2.520378 4.181391 2.755489 9.195449 3.746160 46 H 5.635921 6.957642 3.005706 9.656278 6.662366 47 H 6.638056 7.923506 3.472890 10.549281 7.743681 48 H 6.092831 6.951972 4.187344 11.338537 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386893 1.551824 0.000000 14 C 4.799425 2.545197 1.563355 0.000000 15 C 5.895167 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976451 2.526698 1.506845 2.481720 17 C 7.236342 4.808032 4.826088 3.916754 4.665901 18 C 6.680749 4.390954 4.277089 3.673236 4.351179 19 C 10.349765 8.951812 8.927774 8.921265 9.276827 20 C 7.383741 5.363032 5.287829 4.937675 5.488936 21 C 8.362302 6.396935 6.525169 6.143800 6.775063 22 C 9.233765 7.471598 7.589847 7.341022 7.892037 23 C 9.233201 7.660966 7.624629 7.539663 7.941802 24 C 8.356052 6.823512 6.599959 6.600224 6.884443 25 C 7.388643 5.631525 5.348160 5.240417 5.573909 26 C 3.311834 2.515273 1.525467 2.537207 2.998825 27 C 3.728514 3.582608 2.535950 3.621159 3.663566 28 C 4.389211 4.717836 3.805916 4.764107 4.653952 29 C 4.697244 5.075127 4.347948 5.118542 5.094462 30 C 4.367894 4.385602 3.844191 4.417132 4.637189 31 C 3.678105 3.103678 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222116 6.633792 7.634830 33 H 1.080397 2.862559 3.591027 4.876497 5.919307 34 H 4.378179 2.658182 1.930824 2.489939 3.085999 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159774 5.769106 5.885543 4.952576 5.662555 37 H 8.604627 6.548548 6.813262 6.306128 7.047893 38 H 10.066961 8.330090 8.549216 8.270339 8.869595 39 H 8.604200 7.280101 6.942029 7.076630 7.227360 40 H 6.845700 5.148807 4.635745 4.618394 4.802843 41 H 4.016025 3.827847 2.732284 3.865170 3.817035 42 H 5.527472 6.121990 5.430737 6.168616 6.057672 43 H 5.013223 5.061997 4.689608 5.088482 5.348193 44 H 2.725995 1.089814 2.184532 2.816710 4.228145 45 H 3.299217 1.089354 2.176918 2.735604 4.181211 46 H 6.069634 4.220291 2.781829 2.168653 1.091192 47 H 6.848161 4.712035 3.512142 2.171897 1.091935 48 H 5.883326 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764203 10.295910 6.771168 27 C 4.878296 7.245451 6.566109 10.540953 7.384109 28 C 6.127901 8.532494 7.914710 11.877408 8.761556 29 C 6.575929 8.988850 8.556218 12.919440 9.553526 30 C 5.869397 8.216841 7.963501 12.729699 9.095427 31 C 4.530375 6.859196 6.612004 11.484814 7.766190 32 H 6.772567 7.962736 7.060512 8.854820 7.138098 33 H 5.741492 7.651094 7.229804 11.268235 8.081981 34 H 2.451170 4.201302 3.186771 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296226 9.786977 6.927988 42 H 7.639253 10.054214 9.631883 13.937849 10.623510 43 H 6.509480 8.771558 8.658742 13.616884 9.865587 44 H 3.391311 5.163522 5.013860 9.864999 6.126687 45 H 2.566225 3.952364 3.545703 8.111437 4.479854 46 H 2.769555 4.794072 4.199601 8.596579 5.102672 47 H 2.685486 4.465475 4.391187 9.443549 5.585744 48 H 3.436835 5.699228 5.407531 10.257519 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075600 9.032094 7.931295 6.723578 27 C 8.708504 9.616680 9.375177 8.161167 7.077491 28 C 10.088633 10.998334 10.734669 9.499886 8.439012 29 C 10.842945 11.851620 11.714372 10.535082 9.393702 30 C 10.318475 11.425880 11.450526 10.366119 9.137303 31 C 8.964457 10.094441 10.178190 9.144783 7.885516 32 H 7.904253 8.342080 8.066700 7.310051 6.814898 33 H 9.087714 10.044242 10.101199 9.207092 8.159298 34 H 5.113547 6.002993 5.845744 4.732423 3.546454 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929040 4.246079 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065235 8.692098 7.425255 6.442471 42 H 11.919791 12.917800 12.752304 11.552663 10.432635 43 H 11.041167 12.200672 12.309054 11.271461 10.010177 44 H 7.081473 8.234119 8.545214 7.775766 6.546549 45 H 5.411420 6.506036 6.802091 6.089265 4.906374 46 H 6.455909 7.444832 7.324658 6.170918 4.939784 47 H 6.780478 7.938249 8.093230 7.130928 5.817635 48 H 7.837400 8.942072 8.944593 7.837213 6.554282 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638025 5.628032 6.451497 7.214077 7.222839 33 H 3.154598 3.663426 4.068323 4.068406 3.605800 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036017 4.987787 5.044225 4.092296 36 H 7.308898 8.320945 9.602676 10.028795 9.212815 37 H 8.334129 9.147349 10.513019 11.153252 10.504689 38 H 10.051035 10.637753 12.021088 12.844289 12.372093 39 H 8.156043 8.202214 9.488770 10.616715 10.588986 40 H 5.909365 6.146843 7.486508 8.491049 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913693 4.968198 4.034065 45 H 3.460707 4.489025 5.708186 6.127789 5.421316 46 H 3.319656 3.649659 4.729938 5.436240 5.220047 47 H 4.008904 4.725184 5.635940 5.959918 5.408477 48 H 2.672602 3.194832 3.928990 4.239612 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482850 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996802 4.958506 0.000000 35 H 2.825993 7.126517 4.790431 3.490809 0.000000 36 H 7.857971 8.771458 8.579783 5.241507 5.210258 37 H 9.129042 8.364958 9.264295 5.641468 6.806734 38 H 11.025364 9.094141 10.880907 7.025238 8.932640 39 H 9.443121 7.358038 9.480511 5.016877 8.082115 40 H 7.133606 6.456023 7.577539 2.763002 5.631867 41 H 3.363282 5.287710 4.219948 3.180649 4.520109 42 H 3.383830 7.994861 4.832802 6.932983 6.050645 43 H 2.132291 8.009836 4.112016 6.554897 4.560611 44 H 2.795309 5.157570 2.687336 3.642211 2.566841 45 H 4.096931 4.596041 3.788578 2.556628 3.026870 46 H 4.243609 7.405492 6.247137 2.661311 3.059937 47 H 4.431360 8.590076 6.841762 3.892254 2.515895 48 H 3.072647 7.889569 5.747175 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821459 10.108619 7.363622 5.465909 42 H 11.090125 12.235557 13.915619 11.593431 9.509799 43 H 9.718457 11.143415 13.114941 11.547312 9.242505 44 H 6.059208 7.091788 9.038680 8.290294 6.108940 45 H 4.860854 5.513442 7.322377 6.659476 4.598411 46 H 5.801916 6.886820 8.469247 6.397739 4.060296 47 H 5.352699 6.962115 8.866995 7.550225 5.159915 48 H 6.692477 8.111261 9.929696 8.104839 5.718832 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967134 4.508146 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490950 6.390443 6.053685 4.763552 4.408173 47 H 4.893988 6.873573 5.987127 4.914530 4.827105 48 H 3.557200 5.135110 4.549723 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778087219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000014 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2399 571. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000175 -0.000000094 2 9 0.000000277 0.000000700 0.000000357 3 9 0.000000089 0.000000643 0.000000108 4 8 -0.000000034 0.000000047 -0.000000021 5 7 0.000000358 -0.000000134 0.000000457 6 7 0.000000220 -0.000000173 0.000000435 7 7 0.000000634 -0.000000201 0.000000629 8 7 -0.000000105 -0.000000050 -0.000000155 9 7 -0.000000485 -0.000001452 -0.000000719 10 6 0.000000334 -0.000000372 0.000000474 11 6 0.000000365 0.000000045 0.000000625 12 6 0.000000268 0.000000077 0.000000321 13 6 0.000000084 0.000000338 0.000000080 14 6 -0.000000022 0.000000349 0.000000012 15 6 -0.000000187 0.000000549 -0.000000214 16 6 -0.000000127 0.000000210 -0.000000134 17 6 -0.000000186 -0.000000118 -0.000000188 18 6 -0.000000160 -0.000000224 -0.000000225 19 6 -0.000000402 -0.000001281 -0.000000600 20 6 -0.000000236 -0.000000499 -0.000000311 21 6 -0.000000225 -0.000000677 -0.000000353 22 6 -0.000000274 -0.000000931 -0.000000447 23 6 -0.000000400 -0.000000974 -0.000000530 24 6 -0.000000371 -0.000000811 -0.000000531 25 6 -0.000000301 -0.000000579 -0.000000417 26 6 0.000000166 0.000000443 0.000000164 27 6 0.000000056 0.000000470 0.000000117 28 6 0.000000090 0.000000645 0.000000258 29 6 0.000000244 0.000000868 0.000000285 30 6 0.000000259 0.000000892 0.000000371 31 6 0.000000192 0.000000680 0.000000409 32 1 0.000000381 -0.000000541 0.000000498 33 1 0.000000464 0.000000267 0.000000592 34 1 -0.000000086 -0.000000031 -0.000000104 35 1 0.000000049 0.000000527 0.000000077 36 1 -0.000000153 -0.000000198 -0.000000229 37 1 -0.000000182 -0.000000632 -0.000000268 38 1 -0.000000290 -0.000001079 -0.000000444 39 1 -0.000000409 -0.000000861 -0.000000583 40 1 -0.000000303 -0.000000411 -0.000000429 41 1 -0.000000005 0.000000308 0.000000008 42 1 0.000000239 0.000001025 0.000000372 43 1 0.000000320 0.000001057 0.000000482 44 1 0.000000323 0.000000259 0.000000404 45 1 0.000000198 -0.000000031 0.000000260 46 1 -0.000000251 0.000000390 -0.000000321 47 1 -0.000000253 0.000000603 -0.000000310 48 1 -0.000000149 0.000000688 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000030 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 50 DE= 9.55D-12 DEPred=-3.14D-11 R=-3.04D-01 Trust test=-3.04D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00292 0.00331 0.00395 0.00782 Eigenvalues --- 0.00987 0.01055 0.01141 0.01534 0.01648 Eigenvalues --- 0.01822 0.01900 0.02008 0.02109 0.02125 Eigenvalues --- 0.02175 0.02191 0.02218 0.02222 0.02231 Eigenvalues --- 0.02237 0.02241 0.02256 0.02263 0.02275 Eigenvalues --- 0.02292 0.02300 0.02321 0.02342 0.02362 Eigenvalues --- 0.02501 0.02505 0.02653 0.03316 0.04446 Eigenvalues --- 0.04747 0.04956 0.05136 0.05445 0.05529 Eigenvalues --- 0.05613 0.06001 0.06640 0.06872 0.07273 Eigenvalues --- 0.07394 0.08447 0.08704 0.09560 0.12736 Eigenvalues --- 0.15084 0.15717 0.15802 0.15931 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16014 Eigenvalues --- 0.16039 0.16084 0.16207 0.17352 0.17841 Eigenvalues --- 0.18988 0.19351 0.21196 0.21952 0.22156 Eigenvalues --- 0.22595 0.23057 0.23316 0.23466 0.23765 Eigenvalues --- 0.24116 0.24591 0.24919 0.24979 0.25018 Eigenvalues --- 0.25056 0.25653 0.25879 0.26047 0.26853 Eigenvalues --- 0.28685 0.29508 0.29709 0.30323 0.31487 Eigenvalues --- 0.33136 0.33792 0.33897 0.34573 0.34702 Eigenvalues --- 0.34846 0.34932 0.35031 0.35397 0.35506 Eigenvalues --- 0.35537 0.35559 0.35585 0.35601 0.35662 Eigenvalues --- 0.35933 0.36072 0.36163 0.36277 0.36626 Eigenvalues --- 0.38276 0.40394 0.40793 0.42728 0.42813 Eigenvalues --- 0.43298 0.43677 0.46035 0.46130 0.46554 Eigenvalues --- 0.47140 0.47290 0.47634 0.48038 0.48386 Eigenvalues --- 0.48725 0.49282 0.49940 0.51400 0.52391 Eigenvalues --- 0.52831 0.53579 0.53963 0.56119 0.60015 Eigenvalues --- 0.64469 0.66996 1.30184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.72935611D-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= 2.46383052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 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2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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-3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.693009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927008 6.670888 2 9 0 -1.997756 10.815095 2.821749 3 9 0 2.359739 9.388041 -0.061915 4 8 0 1.085623 8.421238 4.461233 5 7 0 1.126774 11.192981 5.092109 6 7 0 2.133670 10.914650 5.950893 7 7 0 2.715839 12.606081 4.574909 8 7 0 -0.490484 7.381937 6.489619 9 7 0 3.766034 4.254086 11.994208 10 6 0 3.058705 11.785214 5.601521 11 6 0 1.495602 12.200615 4.282500 12 6 0 -0.102811 10.427996 5.112371 13 6 0 -0.055576 9.191728 4.175585 14 6 0 -1.349484 8.336415 4.371341 15 6 0 -1.363219 7.113831 3.443055 16 6 0 -1.475576 7.878472 5.801366 17 6 0 -2.192676 7.231304 8.033133 18 6 0 -0.873236 7.015045 7.765428 19 6 0 2.984005 4.723213 11.281811 20 6 0 0.122014 6.432875 8.683169 21 6 0 -0.114147 6.374123 10.060770 22 6 0 0.817843 5.812391 10.915237 23 6 0 2.013700 5.303871 10.399540 24 6 0 2.264838 5.364899 9.026419 25 6 0 1.323777 5.925801 8.179833 26 6 0 0.065312 9.651162 2.725980 27 6 0 1.174695 9.300937 1.960738 28 6 0 1.276526 9.742010 0.653130 29 6 0 0.310459 10.530606 0.055140 30 6 0 -0.801525 10.887486 0.807237 31 6 0 -0.900507 10.445494 2.113006 32 1 0 4.012334 11.835279 6.108013 33 1 0 0.851238 12.602834 3.514207 34 1 0 0.925570 7.985651 5.320493 35 1 0 -2.207849 8.969393 4.137414 36 1 0 -2.742834 7.006195 8.933918 37 1 0 -1.027326 6.785510 10.475282 38 1 0 0.628412 5.772813 11.981488 39 1 0 3.192719 4.971083 8.628297 40 1 0 1.513363 5.968219 7.114579 41 1 0 1.952439 8.686509 2.392889 42 1 0 0.429439 10.854615 -0.971499 43 1 0 -1.592427 11.502726 0.395400 44 1 0 -0.928566 11.082709 4.834568 45 1 0 -0.245213 10.104487 6.142786 46 1 0 -0.478094 6.499646 3.616348 47 1 0 -2.251516 6.506136 3.627329 48 1 0 -1.372649 7.422601 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476902 3.880725 5.598391 2.842931 0.000000 6 N 5.963122 5.183641 6.207697 3.087813 1.352338 7 N 7.660955 5.338463 5.655327 4.492598 2.188486 8 N 2.551573 5.245161 7.420971 2.771031 4.369510 9 N 9.342946 12.664996 13.178970 9.016400 10.136712 10 C 7.242492 5.851160 6.189466 4.063206 2.083890 11 C 6.630861 4.031998 5.247023 3.805748 1.344183 12 C 4.116107 2.997934 5.823993 2.421453 1.448273 13 C 4.044525 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806312 5.596183 2.956828 5.055583 16 C 1.735330 4.215987 7.167043 2.941138 4.273318 17 C 1.718774 6.327722 9.534453 4.992160 5.946701 18 C 2.540405 6.336000 8.794916 4.090503 5.348068 19 C 8.188603 11.554290 12.281305 7.987461 9.144376 20 C 3.985330 7.619286 9.498259 4.765174 6.046807 21 C 4.700654 8.699060 10.847698 6.081525 7.031989 22 C 6.073185 9.922660 11.647342 6.966488 7.934419 23 C 6.759169 10.192560 11.235756 6.770731 7.977285 24 C 6.291674 9.293668 9.939441 5.618957 7.123238 25 C 4.977411 7.977897 8.999263 4.484631 6.108685 26 C 5.271430 2.370688 3.620220 2.358993 3.017031 27 C 6.426982 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035161 4.672502 29 C 7.832708 3.614266 2.349193 4.946106 5.145500 30 C 6.919364 2.344028 3.605184 4.795351 4.708693 31 C 5.605983 1.357526 4.059273 3.681915 3.680172 32 H 8.027204 6.925423 6.840179 4.788861 3.125869 33 H 6.817624 3.433989 5.039754 4.293895 2.133865 34 H 4.129601 4.774443 5.744028 0.976566 3.221740 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240267 10.612938 6.055109 6.874776 37 H 4.424470 8.703783 11.370044 6.580953 7.283165 38 H 6.770438 10.780639 12.692947 7.986077 8.780098 39 H 7.115400 9.737017 9.783821 5.805845 7.448809 40 H 4.918649 7.365362 7.994598 3.638751 5.615868 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864410 4.503506 2.589255 5.988862 6.112946 43 H 7.354137 2.554271 4.505625 5.761816 5.435907 44 H 4.186262 2.294825 6.136807 3.358537 2.074346 45 H 3.532782 3.821735 6.767377 2.726183 2.042324 46 H 4.196415 4.643690 5.470442 2.617548 5.175023 47 H 3.436250 4.390954 6.571117 3.936942 5.960281 48 H 4.593226 3.475722 4.882341 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421705 0.000000 9 N 9.140535 11.220727 7.629017 0.000000 10 C 1.317434 1.358422 5.724885 9.903769 0.000000 11 C 2.200994 1.318668 5.659997 11.303656 2.087024 12 C 2.437581 3.602458 3.365350 10.022216 3.475125 13 C 3.303479 4.415655 2.969720 10.005792 4.296302 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741404 6.934308 3.180424 10.373505 6.784852 16 C 4.718834 6.436027 1.300248 8.886053 5.988512 17 C 6.051449 8.058601 2.302734 7.749850 7.363955 18 C 5.247946 7.370248 1.381593 6.857718 6.549593 19 C 8.214356 10.353456 6.488913 1.157220 9.063285 20 C 5.621246 7.855839 2.467293 5.384142 6.838732 21 C 6.523814 8.771590 3.729670 4.825820 7.696220 22 C 7.239417 9.484533 4.874555 3.504900 8.302509 23 C 7.161403 9.367048 5.086922 2.591465 8.131471 24 C 6.346321 8.511995 4.253892 3.506460 7.319876 25 C 5.523831 7.717477 2.875534 4.827909 6.632525 26 C 4.034176 4.378970 4.429816 11.345652 4.667261 27 C 4.409653 4.486980 5.192894 11.526329 4.793373 28 C 5.493275 5.065064 6.538874 12.842702 5.642465 29 C 6.183162 5.524651 7.208200 13.923974 6.315793 30 C 5.922271 5.433302 6.683942 13.784516 6.220325 31 C 4.914846 4.879248 5.358007 12.559789 5.444258 32 H 2.098004 2.150684 6.344544 9.601168 1.080948 33 H 3.229866 2.145189 6.157195 12.251858 3.146155 34 H 3.230471 5.010921 1.933012 8.156671 4.366454 35 H 5.091318 6.136743 3.316961 10.938492 6.148907 36 H 6.924937 8.953032 3.344976 7.700963 8.222028 37 H 6.892879 9.094214 4.065641 5.629524 8.089885 38 H 8.066744 10.291176 5.831109 3.485881 9.097212 39 H 6.604245 8.657399 4.894092 3.488858 7.457326 40 H 5.119192 7.208126 2.530727 5.641237 6.206034 41 H 4.202005 4.550498 4.944995 10.729437 4.595771 42 H 7.129341 6.249632 8.280943 14.926801 7.140283 43 H 6.715143 6.103020 7.438729 14.689733 6.986883 44 H 3.263697 3.958506 4.077601 10.951247 4.120688 45 H 2.520371 4.181392 2.755491 9.195457 3.746156 46 H 5.635927 6.957628 3.005707 9.656278 6.662363 47 H 6.638057 7.923500 3.472890 10.549280 7.743678 48 H 6.092841 6.951968 4.187345 11.338537 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976453 2.526698 1.506845 2.481719 17 C 7.236345 4.808038 4.826089 3.916754 4.665899 18 C 6.680743 4.390957 4.277089 3.673236 4.351179 19 C 10.349746 8.951815 8.927773 8.921264 9.276827 20 C 7.383730 5.363035 5.287828 4.937675 5.488936 21 C 8.362279 6.396927 6.525161 6.143798 6.775065 22 C 9.233740 7.471591 7.589841 7.341020 7.892039 23 C 9.233184 7.660968 7.624627 7.539662 7.941802 24 C 8.356046 6.823525 6.599964 6.600226 6.884440 25 C 7.388641 5.631540 5.348167 5.240419 5.573906 26 C 3.311827 2.515273 1.525467 2.537207 2.998824 27 C 3.728497 3.582608 2.535950 3.621159 3.663565 28 C 4.389198 4.717836 3.805916 4.764107 4.653951 29 C 4.697240 5.075126 4.347947 5.118543 5.094460 30 C 4.367900 4.385602 3.844190 4.417132 4.637187 31 C 3.678110 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222119 6.633790 7.634831 33 H 1.080397 2.862561 3.591013 4.876493 5.919294 34 H 4.378160 2.658182 1.930824 2.489939 3.086001 35 H 4.917052 2.740301 2.164063 1.091867 2.153751 36 H 8.159781 5.769113 5.885545 4.952577 5.662552 37 H 8.604596 6.548530 6.813249 6.306123 7.047896 38 H 10.066929 8.330077 8.549206 8.270336 8.869597 39 H 8.604202 7.280121 6.942039 7.076633 7.227356 40 H 6.845710 5.148832 4.635760 4.618398 4.802837 41 H 4.016001 3.827847 2.732284 3.865169 3.817036 42 H 5.527469 6.121990 5.430737 6.168617 6.057670 43 H 5.013234 5.061997 4.689609 5.088483 5.348191 44 H 2.726001 1.089814 2.184532 2.816715 4.228147 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069619 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792678 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295907 6.771166 27 C 4.878296 7.245450 6.566107 10.540947 7.384105 28 C 6.127901 8.532494 7.914708 11.877401 8.761553 29 C 6.575930 8.988851 8.556217 12.919435 9.553523 30 C 5.869398 8.216844 7.963502 12.729697 9.095427 31 C 4.530376 6.859200 6.612005 11.484813 7.766190 32 H 6.772555 7.962714 7.060487 8.854780 7.138066 33 H 5.741494 7.651106 7.229804 11.268220 8.081975 34 H 2.451168 4.201299 3.186768 7.100561 3.790041 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820890 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183641 5.870715 4.631880 2.673226 3.401334 40 H 3.782506 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786970 6.927983 42 H 7.639254 10.054216 9.631882 13.937844 10.623507 43 H 6.509481 8.771563 8.658744 13.616882 9.865588 44 H 3.391321 5.163537 5.013871 9.865007 6.126697 45 H 2.566224 3.952367 3.545707 8.111445 4.479860 46 H 2.769555 4.794070 4.199601 8.596579 5.102673 47 H 2.685485 4.465472 4.391186 9.443548 5.585744 48 H 3.436835 5.699226 5.407531 10.257519 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075593 9.032091 7.931298 6.723582 27 C 8.708494 9.616670 9.375172 8.161168 7.077493 28 C 10.088623 10.998324 10.734664 9.499886 8.439013 29 C 10.842937 11.851612 11.714367 10.535083 9.393704 30 C 10.318469 11.425873 11.450524 10.366122 9.137307 31 C 8.964451 10.094436 10.178189 9.144787 7.885522 32 H 7.904198 8.342023 8.066661 7.310037 6.814888 33 H 9.087700 10.044225 10.101187 9.207086 8.159296 34 H 5.113537 6.002984 5.845741 4.732427 3.546460 35 H 6.797438 8.066000 8.394745 7.543187 6.170655 36 H 2.929045 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271294 9.065223 8.692091 7.425255 6.442472 42 H 11.919784 12.917792 12.752300 11.552663 10.432637 43 H 11.041162 12.200667 12.309053 11.271465 10.010182 44 H 7.081473 8.234120 8.545222 7.775783 6.546568 45 H 5.411414 6.506033 6.802099 6.089285 4.906395 46 H 6.455911 7.444834 7.324658 6.170916 4.939781 47 H 6.780482 7.938252 8.093229 7.130922 5.817629 48 H 7.837402 8.942074 8.944593 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638040 5.628052 6.451524 7.214106 7.222864 33 H 3.154576 3.663388 4.068285 4.068380 3.605791 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308900 8.320944 9.602676 10.028797 9.212819 37 H 8.334116 9.147335 10.513006 11.153240 10.504678 38 H 10.051024 10.637740 12.021076 12.844277 12.372084 39 H 8.156050 8.202219 9.488773 10.616720 10.588993 40 H 5.909376 6.146852 7.486516 8.491057 8.327091 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982125 4.913688 4.968192 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319653 3.649656 4.729934 5.436235 5.220043 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672601 3.194833 3.928990 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482869 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996792 4.958484 0.000000 35 H 2.825995 7.126517 4.790438 3.490808 0.000000 36 H 7.857976 8.771435 8.579800 5.241504 5.210259 37 H 9.129032 8.364889 9.264276 5.641453 6.806728 38 H 11.025356 9.094070 10.880885 7.025226 8.932636 39 H 9.443129 7.358042 9.480509 5.016886 8.082119 40 H 7.133617 6.456037 7.577546 2.763020 5.631872 41 H 3.363282 5.287727 4.219904 3.180649 4.520110 42 H 3.383830 7.994893 4.832778 6.932983 6.050648 43 H 2.132291 8.009862 4.112019 6.554897 4.560613 44 H 2.795305 5.157569 2.687347 3.642213 2.566846 45 H 4.096929 4.596036 3.788583 2.556632 3.026863 46 H 4.243605 7.405492 6.247116 2.661314 3.059937 47 H 4.431359 8.590074 6.841755 3.892255 2.515895 48 H 3.072644 7.889577 5.747160 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821444 10.108605 7.363626 5.465917 42 H 11.090127 12.235545 13.915608 11.593435 9.509806 43 H 9.718463 11.143406 13.114933 11.547319 9.242515 44 H 6.059225 7.091779 9.038675 8.290316 6.108968 45 H 4.860858 5.513423 7.322367 6.659503 4.598444 46 H 5.801913 6.886824 8.469251 6.397734 4.060288 47 H 5.352695 6.962123 8.867002 7.550216 5.159902 48 H 6.692475 8.111262 9.929698 8.104837 5.718828 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967127 4.508141 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490947 6.390438 6.053681 4.763555 4.408175 47 H 4.893987 6.873573 5.987126 4.914535 4.827102 48 H 3.557202 5.135109 4.549719 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780720326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000017 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 0.000000255 -0.000000017 2 9 0.000000272 0.000000699 0.000000398 3 9 0.000000089 0.000000631 0.000000121 4 8 0.000000034 0.000000061 -0.000000012 5 7 0.000000254 0.000000266 0.000000355 6 7 0.000000557 -0.000000588 0.000000340 7 7 0.000000172 -0.000000046 0.000000673 8 7 -0.000000258 -0.000000108 -0.000000146 9 7 -0.000000560 -0.000001427 -0.000000769 10 6 0.000000402 -0.000000397 0.000000548 11 6 0.000000576 0.000000046 0.000000496 12 6 0.000000151 0.000000005 0.000000275 13 6 0.000000090 0.000000256 0.000000145 14 6 -0.000000046 0.000000341 -0.000000039 15 6 -0.000000157 0.000000579 -0.000000185 16 6 0.000000103 0.000000082 -0.000000006 17 6 -0.000000131 -0.000000078 -0.000000196 18 6 -0.000000077 -0.000000206 -0.000000374 19 6 -0.000000208 -0.000001371 -0.000000438 20 6 -0.000000258 -0.000000479 -0.000000307 21 6 -0.000000274 -0.000000694 -0.000000444 22 6 -0.000000421 -0.000000924 -0.000000416 23 6 -0.000000391 -0.000000984 -0.000000560 24 6 -0.000000341 -0.000000755 -0.000000633 25 6 -0.000000317 -0.000000495 -0.000000437 26 6 -0.000000001 0.000000539 0.000000250 27 6 0.000000204 0.000000418 0.000000032 28 6 0.000000084 0.000000681 0.000000190 29 6 0.000000153 0.000000902 0.000000342 30 6 0.000000329 0.000000858 0.000000379 31 6 0.000000182 0.000000741 0.000000212 32 1 0.000000442 -0.000000556 0.000000511 33 1 0.000000505 0.000000236 0.000000759 34 1 -0.000000065 -0.000000100 -0.000000075 35 1 0.000000017 0.000000533 0.000000072 36 1 -0.000000174 -0.000000168 -0.000000219 37 1 -0.000000185 -0.000000694 -0.000000262 38 1 -0.000000310 -0.000001127 -0.000000410 39 1 -0.000000376 -0.000000831 -0.000000576 40 1 -0.000000283 -0.000000374 -0.000000386 41 1 0.000000007 0.000000282 0.000000023 42 1 0.000000244 0.000001012 0.000000396 43 1 0.000000349 0.000001031 0.000000509 44 1 0.000000264 0.000000259 0.000000394 45 1 0.000000183 -0.000000011 0.000000305 46 1 -0.000000257 0.000000394 -0.000000321 47 1 -0.000000261 0.000000604 -0.000000309 48 1 -0.000000149 0.000000702 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000074 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 51 DE= 1.91D-11 DEPred=-7.69D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00289 0.00364 0.00418 0.00792 Eigenvalues --- 0.00949 0.01050 0.01155 0.01547 0.01653 Eigenvalues --- 0.01822 0.01904 0.02021 0.02112 0.02125 Eigenvalues --- 0.02175 0.02191 0.02219 0.02222 0.02232 Eigenvalues --- 0.02236 0.02242 0.02257 0.02262 0.02271 Eigenvalues --- 0.02288 0.02301 0.02335 0.02348 0.02357 Eigenvalues --- 0.02501 0.02507 0.02662 0.03327 0.04381 Eigenvalues --- 0.04677 0.05007 0.05150 0.05415 0.05521 Eigenvalues --- 0.05614 0.06004 0.06661 0.06754 0.07285 Eigenvalues --- 0.07970 0.08443 0.08715 0.09550 0.12457 Eigenvalues --- 0.14907 0.15197 0.15833 0.15937 0.15989 Eigenvalues --- 0.16000 0.16002 0.16002 0.16010 0.16015 Eigenvalues --- 0.16040 0.16077 0.16222 0.17366 0.17945 Eigenvalues --- 0.18932 0.19081 0.20799 0.21583 0.22012 Eigenvalues --- 0.22444 0.23048 0.23327 0.23551 0.23815 Eigenvalues --- 0.24122 0.24552 0.24802 0.24961 0.25010 Eigenvalues --- 0.25078 0.25629 0.25850 0.26138 0.26820 Eigenvalues --- 0.28721 0.29550 0.29730 0.30299 0.31632 Eigenvalues --- 0.33156 0.33792 0.34105 0.34583 0.34708 Eigenvalues --- 0.34879 0.34929 0.35005 0.35401 0.35510 Eigenvalues --- 0.35539 0.35563 0.35582 0.35600 0.35660 Eigenvalues --- 0.35915 0.36029 0.36234 0.36297 0.36494 Eigenvalues --- 0.38533 0.40446 0.40796 0.42386 0.42844 Eigenvalues --- 0.42963 0.43649 0.45542 0.46127 0.46598 Eigenvalues --- 0.47132 0.47281 0.47615 0.48000 0.48180 Eigenvalues --- 0.48676 0.49115 0.49780 0.51613 0.52414 Eigenvalues --- 0.52905 0.53366 0.53986 0.56024 0.59864 Eigenvalues --- 0.64215 0.67316 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.33488477D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93484917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65745 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55554 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00001 0.00001 2.93253 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63139 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00001 -0.00001 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93303 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00001 -0.00001 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24471 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08342 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09016 A71 2.10119 0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06187 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 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-0.00000 0.00090 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.874386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976574 7.926961 6.670872 2 9 0 -1.997739 10.815130 2.821773 3 9 0 2.359702 9.388008 -0.061941 4 8 0 1.085614 8.421203 4.461208 5 7 0 1.126823 11.192948 5.092094 6 7 0 2.133741 10.914590 5.950839 7 7 0 2.715867 12.606074 4.574903 8 7 0 -0.490486 7.381946 6.489624 9 7 0 3.766039 4.254163 11.994251 10 6 0 3.058764 11.785172 5.601476 11 6 0 1.495624 12.200615 4.282511 12 6 0 -0.102772 10.427979 5.112379 13 6 0 -0.055573 9.191714 4.175581 14 6 0 -1.349494 8.336424 4.371343 15 6 0 -1.363264 7.113849 3.443044 16 6 0 -1.475582 7.878468 5.801366 17 6 0 -2.192692 7.231258 8.033117 18 6 0 -0.873245 7.015031 7.765425 19 6 0 2.984011 4.723273 11.281843 20 6 0 0.122007 6.432876 8.683174 21 6 0 -0.114207 6.374028 10.060762 22 6 0 0.817785 5.812315 10.915237 23 6 0 2.013702 5.303911 10.399562 24 6 0 2.264895 5.365035 9.026456 25 6 0 1.323828 5.925916 8.179862 26 6 0 0.065307 9.651158 2.725977 27 6 0 1.174675 9.300916 1.960722 28 6 0 1.276503 9.741994 0.653115 29 6 0 0.310444 10.530611 0.055140 30 6 0 -0.801526 10.887508 0.807250 31 6 0 -0.900503 10.445511 2.113017 32 1 0 4.012405 11.835219 6.107945 33 1 0 0.851235 12.602856 3.514252 34 1 0 0.925566 7.985627 5.320475 35 1 0 -2.207850 8.969419 4.137433 36 1 0 -2.742859 7.006132 8.933893 37 1 0 -1.027435 6.785322 10.475259 38 1 0 0.628311 5.772660 11.981477 39 1 0 3.192821 4.971310 8.628350 40 1 0 1.513458 5.968406 7.114619 41 1 0 1.952411 8.686470 2.392863 42 1 0 0.429421 10.854623 -0.971498 43 1 0 -1.592419 11.502767 0.395422 44 1 0 -0.928526 11.082704 4.834605 45 1 0 -0.245153 10.104458 6.142793 46 1 0 -0.478148 6.499645 3.616320 47 1 0 -2.251572 6.506171 3.627322 48 1 0 -1.372701 7.422634 2.396448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910723 0.000000 3 F 8.714429 5.416621 0.000000 4 O 4.650620 4.233875 4.797592 0.000000 5 N 5.476958 3.880720 5.598382 2.842936 0.000000 6 N 5.963195 5.183635 6.207659 3.087806 1.352336 7 N 7.661009 5.338448 5.655363 4.492638 2.188487 8 N 2.551573 5.245159 7.420974 2.771032 4.369498 9 N 9.342946 12.664982 13.178995 9.016410 10.136665 10 C 7.242562 5.851149 6.189457 4.063228 2.083889 11 C 6.630907 4.031985 5.247061 3.805784 1.344184 12 C 4.116155 2.997942 5.823993 2.421453 1.448272 13 C 4.044543 2.870589 4.881462 1.406265 2.498598 14 C 2.846556 2.994223 5.875200 2.438241 3.848553 15 C 3.699026 3.806312 5.596177 2.956829 5.055586 16 C 1.735330 4.215993 7.167041 2.941141 4.273330 17 C 1.718774 6.327736 9.534455 4.992174 5.946746 18 C 2.540405 6.336003 8.794921 4.090514 5.348080 19 C 8.188604 11.554277 12.281325 7.987469 9.144333 20 C 3.985330 7.619284 9.498269 4.765184 6.046800 21 C 4.700649 8.699083 10.847738 6.081571 7.032056 22 C 6.073181 9.922675 11.647383 6.966529 7.934463 23 C 6.759170 10.192550 11.235774 6.770739 7.977251 24 C 6.291680 9.293636 9.939430 5.618929 7.123130 25 C 4.977417 7.977865 8.999245 4.484594 6.108579 26 C 5.271441 2.370689 3.620219 2.358992 3.017025 27 C 6.426985 3.619180 2.345856 2.652217 3.658902 28 C 7.589230 4.071285 1.345337 4.035158 4.672495 29 C 7.832713 3.614266 2.349193 4.946102 5.145490 30 C 6.919374 2.344029 3.605185 4.795349 4.708685 31 C 5.605998 1.357527 4.059272 3.681914 3.680165 32 H 8.027278 6.925412 6.840158 4.788878 3.125868 33 H 6.817651 3.433969 5.039828 4.293935 2.133864 34 H 4.129614 4.774443 5.744025 0.976566 3.221734 35 H 2.845342 2.276346 6.218721 3.354442 4.120134 36 H 2.454345 7.240281 10.612939 6.055125 6.874829 37 H 4.424459 8.703831 11.370103 6.581025 7.283299 38 H 6.770431 10.780668 12.693005 7.986135 8.780184 39 H 7.115408 9.736964 9.783786 5.805786 7.448640 40 H 4.918662 7.365308 7.994549 3.638661 5.615686 41 H 6.570625 4.507643 2.585364 2.258263 3.774901 42 H 8.864413 4.503507 2.589255 5.988857 6.112935 43 H 7.354151 2.554273 4.505624 5.761815 5.435899 44 H 4.186298 2.294843 6.136823 3.358538 2.074346 45 H 3.532849 3.821752 6.767369 2.726172 2.042326 46 H 4.196386 4.643691 5.470433 2.617551 5.175030 47 H 3.436200 4.390952 6.571110 3.936943 5.960284 48 H 4.593196 3.475715 4.882336 3.362096 5.265870 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421711 0.000000 9 N 9.140488 11.220696 7.629021 0.000000 10 C 1.317435 1.358422 5.724892 9.903733 0.000000 11 C 2.200994 1.318667 5.659995 11.303620 2.087024 12 C 2.437580 3.602458 3.365329 10.022169 3.475126 13 C 3.303474 4.415676 2.969715 10.005786 4.296312 14 C 4.612448 5.899026 2.477102 10.047003 5.730605 15 C 5.741404 6.934332 3.180451 10.373558 6.784867 16 C 4.718855 6.436048 1.300249 8.886057 5.988538 17 C 6.051516 8.058651 2.302734 7.749849 7.364021 18 C 5.247976 7.370273 1.381594 6.857719 6.549627 19 C 8.214314 10.353429 6.488916 1.157220 9.063254 20 C 5.621253 7.855849 2.467295 5.384143 6.838748 21 C 6.523913 8.771680 3.729680 4.825818 7.696328 22 C 7.239489 9.484604 4.874564 3.504898 8.302594 23 C 7.161373 9.367032 5.086925 2.591464 8.131454 24 C 6.346194 8.511895 4.253889 3.506462 7.319760 25 C 5.523709 7.717384 2.875528 4.827911 6.632417 26 C 4.034156 4.378987 4.429815 11.345655 4.667258 27 C 4.409624 4.487013 5.192895 11.526343 4.793371 28 C 5.493243 5.065091 6.538877 12.842720 5.642456 29 C 6.183132 5.524660 7.208201 13.923983 6.315776 30 C 5.922249 5.433298 6.683942 13.784517 6.220309 31 C 4.914830 4.879247 5.358007 12.559786 5.444248 32 H 2.098003 2.150685 6.344552 9.601131 1.080947 33 H 3.229864 2.145190 6.157187 12.251822 3.146155 34 H 3.230459 5.010947 1.933014 8.156678 4.366467 35 H 5.091321 6.136744 3.316959 10.938492 6.148911 36 H 6.925018 8.953090 3.344977 7.700966 8.222107 37 H 6.893059 9.094375 4.065656 5.629521 8.090073 38 H 8.066868 10.291296 5.831120 3.485877 9.097352 39 H 6.604036 8.657225 4.894085 3.488863 7.457121 40 H 5.118972 7.207953 2.530713 5.641238 6.205831 41 H 4.201975 4.550545 4.944995 10.729457 4.595777 42 H 7.129309 6.249638 8.280945 14.926813 7.140262 43 H 6.715123 6.103005 7.438731 14.689730 6.986863 44 H 3.263698 3.958497 4.077570 10.951185 4.120683 45 H 2.520376 4.181387 2.755458 9.195389 3.746156 46 H 5.635928 6.957664 3.005742 9.656348 6.662386 47 H 6.638061 7.923520 3.472920 10.549346 7.743694 48 H 6.092831 6.951985 4.187367 11.338593 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386905 1.551827 0.000000 14 C 4.799433 2.545202 1.563354 0.000000 15 C 5.895179 3.919053 2.562068 1.535128 0.000000 16 C 5.460397 2.976460 2.526701 1.506846 2.481721 17 C 7.236382 4.808067 4.826102 3.916754 4.665888 18 C 6.680757 4.390957 4.277093 3.673239 4.351192 19 C 10.349714 8.951770 8.927766 8.921274 9.276876 20 C 7.383730 5.363017 5.287828 4.937681 5.488963 21 C 8.362347 6.396964 6.525194 6.143812 6.775078 22 C 9.233791 7.471609 7.589866 7.341034 7.892062 23 C 9.233160 7.660930 7.624622 7.539672 7.941847 24 C 8.355953 6.823434 6.599928 6.600230 6.884503 25 C 7.388551 5.631448 5.348126 5.240421 5.573965 26 C 3.311847 2.515276 1.525467 2.537206 2.998822 27 C 3.728533 3.582608 2.535949 3.621156 3.663561 28 C 4.389231 4.717839 3.805917 4.764107 4.653947 29 C 4.697257 5.075130 4.347947 5.118541 5.094453 30 C 4.367904 4.385608 3.844192 4.417133 4.637183 31 C 3.678113 3.103684 2.557359 3.122480 3.617056 32 H 3.130481 4.461632 5.222125 6.633801 7.634845 33 H 1.080397 2.862556 3.591036 4.876501 5.919314 34 H 4.378179 2.658169 1.930820 2.489942 3.086015 35 H 4.917051 2.740305 2.164062 1.091867 2.153751 36 H 8.159824 5.769147 5.885559 4.952575 5.662535 37 H 8.604728 6.548621 6.813309 6.306142 7.047890 38 H 10.067021 8.330125 8.549248 8.270353 8.869611 39 H 8.604048 7.279988 6.941976 7.076633 7.227433 40 H 6.845552 5.148685 4.635679 4.618394 4.802919 41 H 4.016047 3.827844 2.732280 3.865164 3.817030 42 H 5.527485 6.121993 5.430737 6.168615 6.057663 43 H 5.013228 5.062005 4.689612 5.088486 5.348188 44 H 2.725992 1.089814 2.184537 2.816715 4.228150 45 H 3.299216 1.089354 2.176916 2.735608 4.181215 46 H 6.069649 4.220296 2.781830 2.168654 1.091192 47 H 6.848170 4.712039 3.512142 2.171897 1.091934 48 H 5.883334 4.245126 2.833687 2.176180 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228422 1.363582 0.000000 19 C 7.738143 6.606244 5.700505 0.000000 20 C 3.598173 2.533342 1.473666 4.226924 0.000000 21 C 4.717959 3.027588 2.501119 3.716851 1.398932 22 C 5.973291 4.402612 3.771925 2.452131 2.418948 23 C 6.320353 5.196969 4.266271 1.434244 2.792680 24 C 5.541635 4.933517 3.763058 2.452703 2.418697 25 C 4.160096 3.753847 2.486977 3.718178 1.398107 26 C 3.869726 6.254615 5.764207 10.295908 6.771170 27 C 4.878295 7.245456 6.566112 10.540958 7.384113 28 C 6.127903 8.532499 7.914715 11.877415 8.761562 29 C 6.575930 8.988856 8.556221 12.919442 9.553528 30 C 5.869401 8.216853 7.963506 12.729697 9.095430 31 C 4.530380 6.859211 6.612009 11.484809 7.766192 32 H 6.772582 7.962787 7.060526 8.854749 7.138088 33 H 5.741499 7.651124 7.229806 11.268186 8.081966 34 H 2.451174 4.201314 3.186779 7.100567 3.790051 35 H 2.120157 4.265887 4.331644 9.799376 5.703162 36 H 3.489941 1.079241 2.204734 6.597071 2.932395 37 H 4.820900 2.742397 2.723919 4.581956 2.158009 38 H 6.859633 5.067061 4.644701 2.672082 3.401622 39 H 6.183639 5.870726 4.631881 2.673228 3.401334 40 H 3.782504 4.021689 2.686135 4.591148 2.147611 41 H 4.901214 7.149265 6.296226 9.786985 6.927992 42 H 7.639255 10.054220 9.631886 13.937852 10.623513 43 H 6.509487 8.771573 8.658749 13.616879 9.865591 44 H 3.391316 5.163549 5.013854 9.864947 6.126663 45 H 2.566234 3.952406 3.545701 8.111379 4.479827 46 H 2.769558 4.794061 4.199619 8.596644 5.102711 47 H 2.685485 4.465451 4.391199 9.443609 5.585776 48 H 3.436835 5.699214 5.407542 10.257569 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405812 1.398075 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409675 2.784109 2.406219 1.384528 0.000000 26 C 8.035601 9.075622 9.032093 7.931272 6.723552 27 C 8.708533 9.616707 9.375182 8.161148 7.077469 28 C 10.088662 10.998361 10.734677 9.499870 8.438993 29 C 10.842969 11.851642 11.714374 10.535064 9.393682 30 C 10.318498 11.425899 11.450525 10.366099 9.137282 31 C 8.964480 10.094459 10.178187 9.144760 7.885493 32 H 7.904321 8.342123 8.066646 7.309910 6.814774 33 H 9.087749 10.044259 10.101160 9.207002 8.159214 34 H 5.113580 6.003021 5.845748 4.732399 3.546422 35 H 6.797443 8.066004 8.394744 7.543182 6.170648 36 H 2.929027 4.246070 5.260287 5.270613 4.274736 37 H 1.083954 2.131939 3.383611 3.867257 3.396449 38 H 2.145255 1.083670 2.154412 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388606 2.140990 1.082824 41 H 8.271334 9.065263 8.692105 7.425236 6.442447 42 H 11.919816 12.917823 12.752308 11.552646 10.432616 43 H 11.041190 12.200690 12.309052 11.271441 10.010158 44 H 7.081488 8.234118 8.545169 7.775686 6.546472 45 H 5.411445 6.506040 6.802041 6.089169 4.906277 46 H 6.455933 7.444868 7.324717 6.170997 4.939858 47 H 6.780483 7.938268 8.093283 7.131011 5.817714 48 H 7.837416 8.942098 8.944638 7.837272 6.554335 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402500 1.383747 0.000000 29 C 2.822570 2.426992 1.383026 0.000000 30 C 2.441613 2.784447 2.377849 1.389072 0.000000 31 C 1.392662 2.374796 2.713965 2.389245 1.382094 32 H 5.638033 5.628042 6.451505 7.214081 7.222842 33 H 3.154613 3.663451 4.068352 4.068428 3.605814 34 H 3.200853 3.616625 4.999223 5.880397 5.636751 35 H 2.761198 4.036018 4.987791 5.044228 4.092301 36 H 7.308910 8.320950 9.602682 10.028801 9.212827 37 H 8.334174 9.147395 10.513066 11.153294 10.504730 38 H 10.051069 10.637793 12.021129 12.844323 12.372124 39 H 8.155999 8.202174 9.488734 10.616678 10.588948 40 H 5.909313 6.146792 7.486464 8.491007 8.327042 41 H 2.145402 1.081279 2.144226 3.400274 3.865606 42 H 3.905410 3.401077 2.143562 1.083109 2.163390 43 H 3.407051 3.867186 3.376010 2.163739 1.083355 44 H 2.735569 3.982138 4.913707 4.968213 4.034082 45 H 3.460707 4.489021 5.708185 6.127790 5.421323 46 H 3.319651 3.649650 4.729927 5.436227 5.220037 47 H 4.008901 4.725180 5.635935 5.959909 5.408470 48 H 2.672597 3.194828 3.928985 4.239601 3.854496 31 32 33 34 35 31 C 0.000000 32 H 6.482855 0.000000 33 H 3.112263 4.160469 0.000000 34 H 4.435465 4.996803 4.958505 0.000000 35 H 2.825998 7.126521 4.790430 3.490807 0.000000 36 H 7.857987 8.771525 8.579821 5.241521 5.210255 37 H 9.129085 8.365098 9.264379 5.641519 6.806739 38 H 11.025394 9.094234 10.880955 7.025278 8.932643 39 H 9.443080 7.357812 9.480375 5.016831 8.082108 40 H 7.133562 6.455821 7.577408 2.762924 5.631861 41 H 3.363281 5.287724 4.219974 3.180645 4.520106 42 H 3.383829 7.994864 4.832824 6.932980 6.050650 43 H 2.132292 8.009837 4.112024 6.554897 4.560619 44 H 2.795325 5.157564 2.687330 3.642199 2.566845 45 H 4.096938 4.596036 3.788573 2.556606 3.026874 46 H 4.243602 7.405512 6.247148 2.661335 3.059936 47 H 4.431355 8.590090 6.841766 3.892270 2.515893 48 H 3.072636 7.889580 5.747179 3.761506 2.474074 36 37 38 39 40 36 H 0.000000 37 H 2.316731 0.000000 38 H 4.708928 2.456760 0.000000 39 H 6.282209 4.950987 4.296782 0.000000 40 H 4.743719 4.291549 4.950567 2.471000 0.000000 41 H 8.225215 8.821506 10.108662 7.363581 5.465851 42 H 11.090131 12.235598 13.915655 11.593396 9.509760 43 H 9.718473 11.143455 13.114970 11.547275 9.242469 44 H 6.059241 7.091844 9.038700 8.290183 6.108830 45 H 4.860905 5.513519 7.322407 6.659344 4.598270 46 H 5.801898 6.886826 8.469275 6.397834 4.060395 47 H 5.352665 6.962089 8.866999 7.550331 5.160027 48 H 6.692457 8.111261 9.929715 8.104911 5.718901 41 42 43 44 45 41 H 0.000000 42 H 4.282442 0.000000 43 H 4.948447 2.525153 0.000000 44 H 4.472565 5.967149 4.508165 0.000000 45 H 4.571865 7.185466 6.066520 1.770684 0.000000 46 H 3.490941 6.390429 6.053677 4.763558 4.408177 47 H 4.893982 6.873565 5.987122 4.914533 4.827109 48 H 3.557199 5.135100 4.549710 4.420182 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772066 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302368 0.0724399 0.0654545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4769001835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000014 -0.000030 0.000037 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 0.000000272 0.000000060 2 9 0.000000923 0.000000411 0.000000245 3 9 0.000000855 0.000000429 -0.000000561 4 8 0.000000576 -0.000001057 0.000000755 5 7 -0.000000617 0.000001728 -0.000000722 6 7 0.000001347 0.000000262 0.000001391 7 7 0.000000540 0.000000295 0.000000357 8 7 -0.000001206 0.000000421 -0.000000654 9 7 -0.000001147 -0.000000988 -0.000001470 10 6 0.000000183 -0.000001753 0.000000608 11 6 -0.000000037 -0.000001335 0.000001481 12 6 0.000000349 -0.000002173 -0.000000305 13 6 -0.000000767 0.000002514 -0.000000209 14 6 0.000000523 -0.000000050 0.000000612 15 6 -0.000000264 0.000001307 0.000000344 16 6 0.000000981 -0.000000372 -0.000000006 17 6 -0.000000944 0.000000179 -0.000000508 18 6 0.000000378 -0.000000369 -0.000000334 19 6 0.000000540 -0.000001986 0.000000466 20 6 -0.000000255 -0.000000496 0.000000252 21 6 -0.000000299 -0.000000605 -0.000000988 22 6 0.000000420 -0.000001186 -0.000000967 23 6 -0.000001040 -0.000000617 -0.000000405 24 6 -0.000000984 -0.000000470 -0.000000723 25 6 0.000000226 -0.000000925 -0.000000412 26 6 -0.000000411 0.000000545 0.000000359 27 6 0.000001108 0.000000125 -0.000000577 28 6 -0.000001357 0.000000801 0.000002009 29 6 0.000000565 0.000001121 -0.000000680 30 6 0.000000850 0.000000679 0.000000257 31 6 -0.000000508 0.000000922 0.000001253 32 1 0.000000578 -0.000000226 0.000000394 33 1 0.000000579 0.000000574 0.000000474 34 1 0.000000228 -0.000000129 -0.000000187 35 1 -0.000000359 0.000000862 -0.000000141 36 1 0.000000071 -0.000000291 -0.000000101 37 1 -0.000000253 -0.000000537 -0.000000120 38 1 -0.000000301 -0.000001038 -0.000000283 39 1 -0.000000321 -0.000000979 -0.000000578 40 1 -0.000000327 -0.000000368 -0.000000499 41 1 -0.000000178 0.000000565 -0.000000172 42 1 0.000000092 0.000001013 0.000000571 43 1 0.000000135 0.000001072 0.000000532 44 1 0.000000085 0.000000516 -0.000000143 45 1 0.000000207 0.000000184 0.000000483 46 1 -0.000000243 0.000000348 -0.000000421 47 1 -0.000000313 0.000000367 -0.000000349 48 1 -0.000000044 0.000000438 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001520 RMS 0.000000316 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 22 23 24 25 26 27 28 30 31 32 33 35 36 39 41 45 46 47 49 51 52 DE= 1.43D-10 DEPred=-6.87D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00284 0.00371 0.00424 0.00558 0.00804 Eigenvalues --- 0.01000 0.01041 0.01166 0.01572 0.01656 Eigenvalues --- 0.01824 0.01920 0.02009 0.02122 0.02127 Eigenvalues --- 0.02177 0.02192 0.02220 0.02225 0.02233 Eigenvalues --- 0.02238 0.02243 0.02258 0.02262 0.02272 Eigenvalues --- 0.02294 0.02300 0.02334 0.02355 0.02406 Eigenvalues --- 0.02509 0.02545 0.02735 0.03314 0.04464 Eigenvalues --- 0.04779 0.05048 0.05152 0.05472 0.05533 Eigenvalues --- 0.05606 0.06020 0.06663 0.06853 0.07375 Eigenvalues --- 0.07514 0.08482 0.08692 0.09565 0.12779 Eigenvalues --- 0.14744 0.15389 0.15819 0.15934 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16016 Eigenvalues --- 0.16044 0.16086 0.16214 0.17445 0.17773 Eigenvalues --- 0.18957 0.19454 0.21240 0.21793 0.22030 Eigenvalues --- 0.22551 0.23064 0.23437 0.23498 0.23785 Eigenvalues --- 0.24133 0.24577 0.24852 0.24951 0.25017 Eigenvalues --- 0.25119 0.25699 0.25949 0.26082 0.26877 Eigenvalues --- 0.28767 0.29512 0.29736 0.30313 0.31619 Eigenvalues --- 0.33150 0.33800 0.34090 0.34599 0.34686 Eigenvalues --- 0.34835 0.34962 0.35049 0.35491 0.35524 Eigenvalues --- 0.35550 0.35569 0.35592 0.35611 0.35729 Eigenvalues --- 0.35955 0.36114 0.36259 0.36286 0.36792 Eigenvalues --- 0.38388 0.40265 0.41047 0.42771 0.43032 Eigenvalues --- 0.43304 0.43824 0.46059 0.46163 0.46659 Eigenvalues --- 0.47210 0.47296 0.47665 0.47872 0.48331 Eigenvalues --- 0.48638 0.49120 0.50825 0.51853 0.52251 Eigenvalues --- 0.53058 0.53973 0.54183 0.55841 0.60215 Eigenvalues --- 0.64177 0.67238 1.30637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.70336152D-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= 2.83774575D-03 Quartic linear search produced a step of -0.84258. Iteration 1 RMS(Cart)= 0.00006012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65745 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93253 -0.00000 -0.00000 -0.00000 -0.00001 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88272 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63139 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO 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=-9.279165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927021 6.670890 2 9 0 -1.997752 10.815099 2.821756 3 9 0 2.359732 9.388037 -0.061923 4 8 0 1.085628 8.421233 4.461229 5 7 0 1.126778 11.192982 5.092106 6 7 0 2.133691 10.914637 5.950866 7 7 0 2.715829 12.606095 4.574901 8 7 0 -0.490484 7.381933 6.489619 9 7 0 3.766025 4.254082 11.994217 10 6 0 3.058717 11.785211 5.601492 11 6 0 1.495589 12.200629 4.282506 12 6 0 -0.102805 10.427992 5.112373 13 6 0 -0.055572 9.191726 4.175585 14 6 0 -1.349480 8.336413 4.371341 15 6 0 -1.363214 7.113827 3.443057 16 6 0 -1.475573 7.878472 5.801367 17 6 0 -2.192676 7.231314 8.033135 18 6 0 -0.873237 7.015046 7.765430 19 6 0 2.983998 4.723210 11.281818 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114160 6.374102 10.060770 22 6 0 0.817827 5.812370 10.915238 23 6 0 2.013694 5.303869 10.399546 24 6 0 2.264844 5.364917 9.026428 25 6 0 1.323784 5.925818 8.179840 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174694 9.300935 1.960733 28 6 0 1.276521 9.742009 0.653126 29 6 0 0.310454 10.530607 0.055139 30 6 0 -0.801526 10.887489 0.807241 31 6 0 -0.900505 10.445496 2.113009 32 1 0 4.012354 11.835270 6.107968 33 1 0 0.851210 12.602860 3.514233 34 1 0 0.925574 7.985644 5.320488 35 1 0 -2.207845 8.969390 4.137412 36 1 0 -2.742834 7.006212 8.933922 37 1 0 -1.027348 6.785474 10.475280 38 1 0 0.628387 5.772776 11.981487 39 1 0 3.192732 4.971116 8.628309 40 1 0 1.513380 5.968251 7.114589 41 1 0 1.952438 8.686505 2.392882 42 1 0 0.429432 10.854616 -0.971499 43 1 0 -1.592429 11.502731 0.395406 44 1 0 -0.928563 11.082703 4.834574 45 1 0 -0.245202 10.104481 6.142788 46 1 0 -0.478088 6.499644 3.616352 47 1 0 -2.251510 6.506132 3.627331 48 1 0 -1.372642 7.422596 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797599 0.000000 5 N 5.476896 3.880718 5.598394 2.842936 0.000000 6 N 5.963128 5.183634 6.207675 3.087801 1.352338 7 N 7.660948 5.338448 5.655337 4.492610 2.188486 8 N 2.551573 5.245160 7.420976 2.771036 4.369516 9 N 9.342946 12.664995 13.178985 9.016406 10.136720 10 C 7.242495 5.851148 6.189450 4.063204 2.083890 11 C 6.630850 4.031986 5.247045 3.805764 1.344183 12 C 4.116099 2.997933 5.823996 2.421454 1.448273 13 C 4.044523 2.870585 4.881465 1.406267 2.498597 14 C 2.846559 2.994220 5.875201 2.438242 3.848550 15 C 3.699062 3.806319 5.596181 2.956824 5.055583 16 C 1.735331 4.215985 7.167044 2.941141 4.273319 17 C 1.718774 6.327716 9.534455 4.992164 5.946700 18 C 2.540405 6.335997 8.794921 4.090509 5.348071 19 C 8.188604 11.554289 12.281319 7.987467 9.144384 20 C 3.985330 7.619284 9.498267 4.765180 6.046812 21 C 4.700653 8.699063 10.847712 6.081538 7.032009 22 C 6.073184 9.922663 11.647358 6.966500 7.934438 23 C 6.759169 10.192559 11.235769 6.770737 7.977292 24 C 6.291676 9.293662 9.939448 5.618956 7.123231 25 C 4.977413 7.977890 8.999267 4.484628 6.108676 26 C 5.271427 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658911 28 C 7.589224 4.071283 1.345338 4.035162 4.672503 29 C 7.832704 3.614266 2.349193 4.946107 5.145499 30 C 6.919358 2.344028 3.605184 4.795351 4.708689 31 C 5.605977 1.357526 4.059273 3.681915 3.680167 32 H 8.027212 6.925411 6.840151 4.788854 3.125870 33 H 6.817605 3.433977 5.039803 4.293921 2.133865 34 H 4.129604 4.774443 5.744028 0.976566 3.221747 35 H 2.845340 2.276341 6.218717 3.354444 4.120135 36 H 2.454348 7.240258 10.612940 6.055112 6.874772 37 H 4.424467 8.703792 11.370061 6.580972 7.283196 38 H 6.770436 10.780645 12.692966 7.986093 8.780125 39 H 7.115402 9.737008 9.783824 5.805838 7.448793 40 H 4.918653 7.365351 7.994596 3.638738 5.615844 41 H 6.570627 4.507643 2.585363 2.258271 3.774910 42 H 8.864405 4.503506 2.589255 5.988863 6.112944 43 H 7.354129 2.554270 4.505625 5.761816 5.435901 44 H 4.186246 2.294824 6.136812 3.358537 2.074345 45 H 3.532777 3.821736 6.767378 2.726182 2.042326 46 H 4.196420 4.643696 5.470443 2.617543 5.175023 47 H 3.436257 4.390961 6.571113 3.936939 5.960281 48 H 4.593230 3.475733 4.882336 3.362091 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421717 0.000000 9 N 9.140547 11.220752 7.629018 0.000000 10 C 1.317434 1.358423 5.724897 9.903792 0.000000 11 C 2.200994 1.318668 5.660005 11.303671 2.087024 12 C 2.437582 3.602458 3.365349 10.022214 3.475126 13 C 3.303470 4.415657 2.969723 10.005795 4.296297 14 C 4.612441 5.899013 2.477097 10.046992 5.730591 15 C 5.741394 6.934310 3.180421 10.373503 6.784846 16 C 4.718838 6.436030 1.300248 8.886053 5.988517 17 C 6.051460 8.058602 2.302734 7.749851 7.363965 18 C 5.247959 7.370257 1.381593 6.857718 6.549607 19 C 8.214369 10.353479 6.488914 1.157220 9.063308 20 C 5.621260 7.855854 2.467293 5.384142 6.838750 21 C 6.523849 8.771620 3.729673 4.825820 7.696259 22 C 7.239449 9.484565 4.874557 3.504900 8.302548 23 C 7.161416 9.367069 5.086923 2.591465 8.131493 24 C 6.346312 8.511999 4.253890 3.506461 7.319876 25 C 5.523820 7.717478 2.875532 4.827910 6.632522 26 C 4.034160 4.378969 4.429818 11.345658 4.667248 27 C 4.409633 4.486987 5.192898 11.526339 4.793359 28 C 5.493254 5.065068 6.538877 12.842714 5.642448 29 C 6.183144 5.524647 7.208203 13.923983 6.315775 30 C 5.922256 5.433292 6.683943 13.784522 6.220308 31 C 4.914833 4.879239 5.358008 12.559792 5.444244 32 H 2.098004 2.150684 6.344558 9.601198 1.080948 33 H 3.229866 2.145188 6.157202 12.251872 3.146155 34 H 3.230468 5.010935 1.933017 8.156676 4.366459 35 H 5.091320 6.136740 3.316961 10.938493 6.148907 36 H 6.924948 8.953030 3.344976 7.700965 8.222038 37 H 6.892930 9.094255 4.065646 5.629524 8.089938 38 H 8.066788 10.291218 5.831112 3.485881 9.097264 39 H 6.604220 8.657393 4.894090 3.488859 7.457310 40 H 5.119157 7.208111 2.530722 5.641237 6.206009 41 H 4.201984 4.550511 4.945001 10.729450 4.595760 42 H 7.129322 6.249628 8.280946 14.926811 7.140263 43 H 6.715129 6.103005 7.438729 14.689736 6.986865 44 H 3.263702 3.958502 4.077596 10.951242 4.120689 45 H 2.520380 4.181392 2.755489 9.195451 3.746162 46 H 5.635912 6.957633 3.005704 9.656275 6.662356 47 H 6.638051 7.923502 3.472886 10.549276 7.743674 48 H 6.092828 6.951969 4.187343 11.338535 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895165 3.919047 2.562067 1.535127 0.000000 16 C 5.460382 2.976450 2.526698 1.506845 2.481719 17 C 7.236339 4.808031 4.826088 3.916754 4.665900 18 C 6.680746 4.390954 4.277090 3.673236 4.351178 19 C 10.349760 8.951813 8.927775 8.921265 9.276825 20 C 7.383738 5.363033 5.287830 4.937675 5.488934 21 C 8.362299 6.396936 6.525170 6.143800 6.775061 22 C 9.233762 7.471598 7.589849 7.341022 7.892035 23 C 9.233196 7.660966 7.624630 7.539663 7.941800 24 C 8.356046 6.823512 6.599960 6.600224 6.884440 25 C 7.388639 5.631525 5.348162 5.240417 5.573907 26 C 3.311834 2.515273 1.525467 2.537206 2.998825 27 C 3.728515 3.582609 2.535951 3.621158 3.663564 28 C 4.389214 4.717838 3.805916 4.764106 4.653950 29 C 4.697249 5.075128 4.347948 5.118542 5.094462 30 C 4.367899 4.385603 3.844191 4.417132 4.637191 31 C 3.678107 3.103678 2.557356 3.122479 3.617063 32 H 3.130481 4.461634 5.222112 6.633788 7.634822 33 H 1.080397 2.862559 3.591027 4.876498 5.919309 34 H 4.378175 2.658183 1.930824 2.489938 3.085994 35 H 4.917050 2.740303 2.164064 1.091867 2.153751 36 H 8.159771 5.769105 5.885543 4.952577 5.662555 37 H 8.604625 6.548549 6.813263 6.306128 7.047892 38 H 10.066958 8.330090 8.549218 8.270339 8.869593 39 H 8.604194 7.280101 6.942030 7.076630 7.227357 40 H 6.845695 5.148806 4.635746 4.618394 4.802841 41 H 4.016025 3.827849 2.732285 3.865168 3.817032 42 H 5.527478 6.121992 5.430737 6.168615 6.057672 43 H 5.013228 5.061997 4.689608 5.088482 5.348195 44 H 2.725995 1.089814 2.184531 2.816712 4.228146 45 H 3.299218 1.089354 2.176918 2.735602 4.181209 46 H 6.069629 4.220288 2.781828 2.168653 1.091192 47 H 6.848160 4.712034 3.512142 2.171897 1.091935 48 H 5.883327 4.245126 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764204 10.295912 6.771169 27 C 4.878297 7.245452 6.566111 10.540957 7.384111 28 C 6.127901 8.532494 7.914711 11.877412 8.761559 29 C 6.575929 8.988850 8.556219 12.919444 9.553527 30 C 5.869396 8.216840 7.963502 12.729702 9.095428 31 C 4.530375 6.859196 6.612004 11.484816 7.766191 32 H 6.772562 7.962731 7.060506 8.854809 7.138090 33 H 5.741493 7.651093 7.229804 11.268232 8.081980 34 H 2.451171 4.201304 3.186773 7.100567 3.790047 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723920 4.581958 2.158009 38 H 6.859627 5.067071 4.644700 2.672084 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021679 2.686133 4.591149 2.147611 41 H 4.901219 7.149266 6.296228 9.786982 6.927992 42 H 7.639253 10.054214 9.631884 13.937853 10.623511 43 H 6.509479 8.771557 8.658742 13.616885 9.865588 44 H 3.391313 5.163523 5.013862 9.865001 6.126689 45 H 2.566222 3.952361 3.545702 8.111439 4.479854 46 H 2.769555 4.794072 4.199599 8.596577 5.102670 47 H 2.685485 4.465474 4.391184 9.443545 5.585740 48 H 3.436835 5.699228 5.407531 10.257517 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035576 9.075602 9.032096 7.931297 6.723580 27 C 8.708507 9.616683 9.375181 8.161170 7.077494 28 C 10.088635 10.998337 10.734673 9.499889 8.439015 29 C 10.842946 11.851622 11.714375 10.535085 9.393705 30 C 10.318476 11.425881 11.450528 10.366121 9.137305 31 C 8.964457 10.094442 10.178191 9.144784 7.885518 32 H 7.904247 8.342073 8.066690 7.310039 6.814887 33 H 9.087712 10.044240 10.101197 9.207088 8.159296 34 H 5.113550 6.002996 5.845747 4.732425 3.546456 35 H 6.797441 8.066003 8.394746 7.543186 6.170653 36 H 2.929039 4.246078 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383611 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271308 9.065239 8.692102 7.425259 6.442475 42 H 11.919793 12.917803 12.752308 11.552666 10.432638 43 H 11.041167 12.200673 12.309055 11.271462 10.010178 44 H 7.081475 8.234122 8.545215 7.775768 6.546551 45 H 5.411421 6.506038 6.802093 6.089267 4.906375 46 H 6.455907 7.444829 7.324655 6.170916 4.939781 47 H 6.780474 7.938245 8.093225 7.130924 5.817631 48 H 7.837399 8.942071 8.944592 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638023 5.628030 6.451498 7.214080 7.222842 33 H 3.154600 3.663429 4.068328 4.068412 3.605806 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761196 4.036016 4.987785 5.044223 4.092295 36 H 7.308898 8.320946 9.602676 10.028794 9.212814 37 H 8.334130 9.147351 10.513021 11.153254 10.504690 38 H 10.051037 10.637756 12.021092 12.844291 12.372094 39 H 8.156045 8.202217 9.488774 10.616719 10.588988 40 H 5.909367 6.146846 7.486511 8.491051 8.327084 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982129 4.913692 4.968196 4.034063 45 H 3.460708 4.489028 5.708189 6.127790 5.421316 46 H 3.319655 3.649656 4.729936 5.436240 5.220048 47 H 4.008904 4.725182 5.635938 5.959918 5.408480 48 H 2.672603 3.194829 3.928988 4.239613 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482851 0.000000 33 H 3.112258 4.160468 0.000000 34 H 4.435466 4.996794 4.958505 0.000000 35 H 2.825992 7.126517 4.790435 3.490808 0.000000 36 H 7.857971 8.771453 8.579782 5.241508 5.210258 37 H 9.129043 8.364954 9.264294 5.641471 6.806734 38 H 11.025365 9.094135 10.880905 7.025241 8.932641 39 H 9.443123 7.358024 9.480507 5.016878 8.082116 40 H 7.133608 6.456010 7.577537 2.763003 5.631868 41 H 3.363282 5.287706 4.219949 3.180649 4.520107 42 H 3.383830 7.994865 4.832809 6.932984 6.050643 43 H 2.132291 8.009840 4.112023 6.554897 4.560610 44 H 2.795307 5.157572 2.687335 3.642212 2.566845 45 H 4.096930 4.596045 3.788578 2.556631 3.026869 46 H 4.243610 7.405479 6.247136 2.661305 3.059937 47 H 4.431363 8.590068 6.841765 3.892249 2.515895 48 H 3.072651 7.889563 5.747180 3.761487 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950568 2.471002 0.000000 41 H 8.225215 8.821462 10.108624 7.363626 5.465912 42 H 11.090124 12.235558 13.915622 11.593435 9.509802 43 H 9.718455 11.143414 13.114941 11.547314 9.242507 44 H 6.059209 7.091791 9.038682 8.290295 6.108941 45 H 4.860850 5.513442 7.322378 6.659477 4.598413 46 H 5.801916 6.886819 8.469245 6.397736 4.060293 47 H 5.352699 6.962112 8.866991 7.550220 5.159911 48 H 6.692478 8.111260 9.929695 8.104837 5.718830 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967132 4.508143 0.000000 45 H 4.571878 7.185466 6.066508 1.770685 0.000000 46 H 3.490945 6.390443 6.053688 4.763552 4.408170 47 H 4.893983 6.873573 5.987130 4.914533 4.827102 48 H 3.557195 5.135111 4.549727 4.420183 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778483429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000010 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000008 0.000028 -0.000031 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 298. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1520. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000098 -0.000000220 2 9 0.000000215 0.000000736 0.000000397 3 9 -0.000000050 0.000000689 0.000000221 4 8 -0.000000221 0.000000119 -0.000000065 5 7 0.000000676 -0.000000548 0.000000319 6 7 -0.000000151 0.000000044 0.000000413 7 7 0.000000652 -0.000000209 0.000000528 8 7 0.000000004 -0.000000077 -0.000000049 9 7 -0.000000444 -0.000001462 -0.000000697 10 6 0.000000383 -0.000000397 0.000000498 11 6 0.000000398 0.000000311 0.000000772 12 6 0.000000204 0.000000268 0.000000419 13 6 0.000000207 0.000000173 -0.000000020 14 6 -0.000000126 0.000000276 -0.000000052 15 6 -0.000000092 0.000000466 -0.000000262 16 6 -0.000000256 0.000000340 -0.000000155 17 6 -0.000000077 -0.000000101 -0.000000120 18 6 -0.000000152 -0.000000216 -0.000000332 19 6 -0.000000462 -0.000001266 -0.000000605 20 6 -0.000000158 -0.000000533 -0.000000355 21 6 -0.000000219 -0.000000758 -0.000000347 22 6 -0.000000250 -0.000000934 -0.000000436 23 6 -0.000000380 -0.000000967 -0.000000638 24 6 -0.000000314 -0.000000861 -0.000000398 25 6 -0.000000443 -0.000000430 -0.000000355 26 6 0.000000206 0.000000423 0.000000228 27 6 -0.000000093 0.000000538 0.000000247 28 6 0.000000346 0.000000591 0.000000038 29 6 0.000000203 0.000000843 0.000000390 30 6 0.000000162 0.000000911 0.000000402 31 6 0.000000322 0.000000623 0.000000369 32 1 0.000000383 -0.000000536 0.000000519 33 1 0.000000436 0.000000184 0.000000571 34 1 -0.000000017 -0.000000031 -0.000000027 35 1 0.000000078 0.000000537 0.000000116 36 1 -0.000000175 -0.000000204 -0.000000249 37 1 -0.000000210 -0.000000632 -0.000000298 38 1 -0.000000271 -0.000001100 -0.000000473 39 1 -0.000000437 -0.000000836 -0.000000567 40 1 -0.000000322 -0.000000407 -0.000000452 41 1 0.000000023 0.000000278 0.000000008 42 1 0.000000253 0.000001033 0.000000342 43 1 0.000000354 0.000001061 0.000000453 44 1 0.000000319 0.000000249 0.000000431 45 1 0.000000275 -0.000000028 0.000000241 46 1 -0.000000315 0.000000401 -0.000000334 47 1 -0.000000302 0.000000600 -0.000000305 48 1 -0.000000165 0.000000737 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000070 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 53 DE= -1.21D-10 DEPred=-9.28D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00268 0.00313 0.00403 0.00418 0.00782 Eigenvalues --- 0.00995 0.01013 0.01201 0.01559 0.01646 Eigenvalues --- 0.01824 0.01916 0.02023 0.02120 0.02125 Eigenvalues --- 0.02176 0.02192 0.02220 0.02224 0.02232 Eigenvalues --- 0.02237 0.02242 0.02257 0.02263 0.02272 Eigenvalues --- 0.02294 0.02298 0.02328 0.02348 0.02378 Eigenvalues --- 0.02508 0.02544 0.02732 0.03330 0.04449 Eigenvalues --- 0.04709 0.04948 0.05117 0.05362 0.05538 Eigenvalues --- 0.05605 0.05989 0.06668 0.06836 0.07436 Eigenvalues --- 0.07644 0.08470 0.08714 0.09532 0.12647 Eigenvalues --- 0.14940 0.15474 0.15808 0.15934 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16038 0.16083 0.16162 0.17400 0.17801 Eigenvalues --- 0.18950 0.19244 0.21274 0.21928 0.22062 Eigenvalues --- 0.22631 0.23080 0.23287 0.23534 0.23799 Eigenvalues --- 0.24123 0.24583 0.24837 0.24952 0.25016 Eigenvalues --- 0.25123 0.25717 0.25997 0.26117 0.26748 Eigenvalues --- 0.28763 0.29512 0.29837 0.30313 0.31786 Eigenvalues --- 0.33259 0.33895 0.34079 0.34548 0.34682 Eigenvalues --- 0.34834 0.34948 0.35025 0.35475 0.35515 Eigenvalues --- 0.35535 0.35568 0.35592 0.35599 0.35729 Eigenvalues --- 0.35968 0.36060 0.36262 0.36318 0.36576 Eigenvalues --- 0.38463 0.40374 0.40808 0.42704 0.42894 Eigenvalues --- 0.43293 0.43715 0.46045 0.46121 0.46626 Eigenvalues --- 0.46964 0.47309 0.47345 0.47879 0.48384 Eigenvalues --- 0.48516 0.48885 0.50039 0.51642 0.52411 Eigenvalues --- 0.53010 0.53804 0.53998 0.55986 0.60006 Eigenvalues --- 0.64265 0.67164 1.30276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.97246849D-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= 2.68026877D-03 Quartic linear search produced a step of -0.10770. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 0.00000 2.84753 R25 2.06333 -0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 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1.86513 0.00000 -0.00000 0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 -0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 -0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.13177 D82 0.00245 -0.00000 -0.00000 0.00000 0.00000 0.00245 D83 0.00765 -0.00000 -0.00000 0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 -0.00000 -0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 -0.00000 0.00000 0.00000 0.01527 D89 3.13929 0.00000 -0.00000 0.00000 0.00000 3.13929 D90 0.00095 0.00000 -0.00000 0.00000 0.00000 0.00096 D91 0.00674 -0.00000 -0.00000 0.00000 0.00000 0.00674 D92 -3.13159 -0.00000 -0.00000 0.00000 0.00000 -3.13159 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 0.00229 -0.00000 -0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D96 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D101 -3.12601 0.00000 -0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00003 D116 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 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 0.000017 0.000004 NO Predicted change in Energy=-1.862017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976563 7.926996 6.670884 2 9 0 -1.997754 10.815101 2.821751 3 9 0 2.359731 9.388031 -0.061920 4 8 0 1.085621 8.421236 4.461231 5 7 0 1.126780 11.192978 5.092111 6 7 0 2.133673 10.914642 5.950898 7 7 0 2.715857 12.606063 4.574908 8 7 0 -0.490484 7.381943 6.489621 9 7 0 3.766040 4.254102 11.994211 10 6 0 3.058715 11.785198 5.601524 11 6 0 1.495617 12.200605 4.282498 12 6 0 -0.102809 10.427998 5.112369 13 6 0 -0.055577 9.191729 4.175585 14 6 0 -1.349487 8.336420 4.371343 15 6 0 -1.363229 7.113837 3.443055 16 6 0 -1.475577 7.878473 5.801367 17 6 0 -2.192681 7.231291 8.033129 18 6 0 -0.873238 7.015043 7.765428 19 6 0 2.984010 4.723226 11.281813 20 6 0 0.122013 6.432876 8.683169 21 6 0 -0.114158 6.374101 10.060767 22 6 0 0.817833 5.812373 10.915235 23 6 0 2.013703 5.303881 10.399542 24 6 0 2.264852 5.364932 9.026424 25 6 0 1.323789 5.925830 8.179837 26 6 0 0.065310 9.651162 2.725979 27 6 0 1.174691 9.300932 1.960735 28 6 0 1.276520 9.742004 0.653127 29 6 0 0.310455 10.530604 0.055138 30 6 0 -0.801526 10.887487 0.807237 31 6 0 -0.900508 10.445497 2.113006 32 1 0 4.012343 11.835259 6.108017 33 1 0 0.851257 12.602826 3.514204 34 1 0 0.925568 7.985653 5.320494 35 1 0 -2.207851 8.969401 4.137419 36 1 0 -2.742840 7.006175 8.933911 37 1 0 -1.027349 6.785466 10.475277 38 1 0 0.628392 5.772777 11.981483 39 1 0 3.192744 4.971138 8.628305 40 1 0 1.513385 5.968265 7.114586 41 1 0 1.952434 8.686503 2.392885 42 1 0 0.429434 10.854611 -0.971501 43 1 0 -1.592428 11.502730 0.395401 44 1 0 -0.928560 11.082715 4.834563 45 1 0 -0.245216 10.104491 6.142785 46 1 0 -0.478104 6.499651 3.616343 47 1 0 -2.251527 6.506144 3.627331 48 1 0 -1.372662 7.422609 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910707 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476914 3.880727 5.598396 2.842931 0.000000 6 N 5.963130 5.183643 6.207707 3.087814 1.352338 7 N 7.660968 5.338467 5.655327 4.492590 2.188486 8 N 2.551573 5.245160 7.420971 2.771029 4.369504 9 N 9.342946 12.664993 13.178969 9.016398 10.136699 10 C 7.242502 5.851163 6.189474 4.063202 2.083890 11 C 6.630876 4.032002 5.247022 3.805742 1.344182 12 C 4.116120 2.997932 5.823994 2.421454 1.448273 13 C 4.044530 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848549 15 C 3.699048 3.806310 5.596181 2.956830 5.055583 16 C 1.735331 4.215989 7.167042 2.941138 4.273318 17 C 1.718774 6.327728 9.534453 4.992162 5.946710 18 C 2.540405 6.336002 8.794916 4.090504 5.348068 19 C 8.188604 11.554288 12.281304 7.987459 9.144365 20 C 3.985330 7.619287 9.498258 4.765173 6.046803 21 C 4.700654 8.699067 10.847705 6.081532 7.032001 22 C 6.073185 9.922665 11.647348 6.966494 7.934426 23 C 6.759169 10.192559 11.235756 6.770729 7.977275 24 C 6.291675 9.293660 9.939433 5.618947 7.123211 25 C 4.977412 7.977889 8.999254 4.484619 6.108659 26 C 5.271434 2.370688 3.620220 2.358994 3.017035 27 C 6.426983 3.619180 2.345856 2.652222 3.658914 28 C 7.589228 4.071283 1.345338 4.035162 4.672508 29 C 7.832711 3.614266 2.349193 4.946107 5.145506 30 C 6.919368 2.344028 3.605184 4.795351 4.708698 31 C 5.605988 1.357526 4.059273 3.681915 3.680175 32 H 8.027212 6.925427 6.840189 4.788858 3.125870 33 H 6.817641 3.433994 5.039748 4.293889 2.133865 34 H 4.129603 4.774443 5.744029 0.976566 3.221735 35 H 2.845342 2.276342 6.218722 3.354444 4.120133 36 H 2.454349 7.240274 10.612938 6.055112 6.874787 37 H 4.424469 8.703798 11.370056 6.580967 7.283193 38 H 6.770437 10.780648 12.692957 7.986087 8.780115 39 H 7.115401 9.737004 9.783806 5.805829 7.448769 40 H 4.918651 7.365348 7.994582 3.638728 5.615825 41 H 6.570626 4.507643 2.585363 2.258270 3.774910 42 H 8.864412 4.503506 2.589255 5.988862 6.112951 43 H 7.354142 2.554271 4.505625 5.761816 5.435911 44 H 4.186282 2.294821 6.136803 3.358537 2.074346 45 H 3.532794 3.821730 6.767380 2.726187 2.042325 46 H 4.196407 4.643687 5.470436 2.617549 5.175023 47 H 3.436235 4.390954 6.571114 3.936943 5.960281 48 H 4.593218 3.475719 4.882340 3.362099 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433552 6.421696 0.000000 9 N 9.140517 11.220704 7.629017 0.000000 10 C 1.317434 1.358422 5.724875 9.903745 0.000000 11 C 2.200994 1.318668 5.659991 11.303638 2.087024 12 C 2.437581 3.602458 3.365348 10.022212 3.475125 13 C 3.303480 4.415651 2.969719 10.005790 4.296301 14 C 4.612442 5.899009 2.477098 10.046992 5.730590 15 C 5.741404 6.934304 3.180429 10.373513 6.784850 16 C 4.718831 6.436025 1.300247 8.886053 5.988509 17 C 6.051454 8.058610 2.302734 7.749850 7.363962 18 C 5.247943 7.370246 1.381593 6.857718 6.549589 19 C 8.214339 10.353435 6.488914 1.157220 9.063262 20 C 5.621237 7.855830 2.467293 5.384142 6.838721 21 C 6.523825 8.771601 3.729672 4.825820 7.696230 22 C 7.239421 9.484538 4.874556 3.504900 8.302512 23 C 7.161387 9.367030 5.086922 2.591465 8.131451 24 C 6.346286 8.511955 4.253890 3.506461 7.319834 25 C 5.523797 7.717440 2.875532 4.827909 6.632486 26 C 4.034180 4.378970 4.429815 11.345650 4.667263 27 C 4.409660 4.486979 5.192893 11.526328 4.793378 28 C 5.493284 5.065065 6.538873 12.842701 5.642472 29 C 6.183170 5.524654 7.208200 13.923973 6.315801 30 C 5.922278 5.433306 6.683941 13.784514 6.220332 31 C 4.914851 4.879251 5.358007 12.559786 5.444263 32 H 2.098004 2.150684 6.344533 9.601139 1.080948 33 H 3.229866 2.145188 6.157191 12.251844 3.146155 34 H 3.230464 5.010909 1.933011 8.156669 4.366444 35 H 5.091316 6.136742 3.316960 10.938491 6.148905 36 H 6.924945 8.953045 3.344976 7.700965 8.222038 37 H 6.892906 9.094245 4.065644 5.629524 8.089914 38 H 8.066760 10.291194 5.831111 3.485881 9.097228 39 H 6.604194 8.657340 4.894090 3.488859 7.457264 40 H 5.119138 7.208069 2.530723 5.641237 6.205974 41 H 4.202012 4.550493 4.944994 10.729436 4.595773 42 H 7.129350 6.249636 8.280943 14.926799 7.140292 43 H 6.715148 6.103026 7.438729 14.689730 6.986890 44 H 3.263698 3.958507 4.077603 10.951246 4.120688 45 H 2.520372 4.181393 2.755489 9.195456 3.746158 46 H 5.635927 6.957621 3.005714 9.656289 6.662360 47 H 6.638056 7.923497 3.472895 10.549288 7.743676 48 H 6.092844 6.951966 4.187350 11.338546 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386882 1.551824 0.000000 14 C 4.799420 2.545197 1.563354 0.000000 15 C 5.895157 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976456 2.526699 1.506845 2.481719 17 C 7.236356 4.808049 4.826093 3.916754 4.665894 18 C 6.680743 4.390962 4.277091 3.673236 4.351180 19 C 10.349731 8.951811 8.927771 8.921265 9.276834 20 C 7.383725 5.363036 5.287828 4.937676 5.488939 21 C 8.362291 6.396941 6.525169 6.143800 6.775065 22 C 9.233747 7.471601 7.589846 7.341022 7.892041 23 C 9.233171 7.660966 7.624626 7.539663 7.941809 24 C 8.356015 6.823510 6.599955 6.600225 6.884451 25 C 7.388612 5.631524 5.348157 5.240418 5.573916 26 C 3.311826 2.515273 1.525467 2.537206 2.998822 27 C 3.728496 3.582608 2.535950 3.621158 3.663563 28 C 4.389198 4.717836 3.805916 4.764106 4.653948 29 C 4.697243 5.075126 4.347948 5.118542 5.094457 30 C 4.367903 4.385601 3.844190 4.417132 4.637184 31 C 3.678113 3.103677 2.557356 3.122478 3.617056 32 H 3.130481 4.461633 5.222118 6.633787 7.634829 33 H 1.080397 2.862560 3.591010 4.876493 5.919291 34 H 4.378151 2.658181 1.930824 2.489940 3.086007 35 H 4.917052 2.740298 2.164063 1.091867 2.153752 36 H 8.159795 5.769126 5.885550 4.952577 5.662546 37 H 8.604626 6.548556 6.813264 6.306127 7.047893 38 H 10.066947 8.330094 8.549216 8.270339 8.869598 39 H 8.604154 7.280096 6.942024 7.076631 7.227369 40 H 6.845663 5.148803 4.635740 4.618396 4.802852 41 H 4.015998 3.827848 2.732285 3.865169 3.817035 42 H 5.527472 6.121990 5.430737 6.168616 6.057667 43 H 5.013240 5.061996 4.689608 5.088482 5.348187 44 H 2.726001 1.089814 2.184531 2.816716 4.228147 45 H 3.299220 1.089354 2.176918 2.735598 4.181209 46 H 6.069614 4.220291 2.781828 2.168653 1.091192 47 H 6.848154 4.712034 3.512142 2.171898 1.091935 48 H 5.883318 4.245125 2.833691 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254609 5.764203 10.295905 6.771166 27 C 4.878295 7.245452 6.566107 10.540946 7.384105 28 C 6.127900 8.532494 7.914708 11.877400 8.761552 29 C 6.575930 8.988854 8.556218 12.919434 9.553523 30 C 5.869399 8.216848 7.963503 12.729695 9.095427 31 C 4.530377 6.859204 6.612006 11.484811 7.766190 32 H 6.772551 7.962719 7.060481 8.854753 7.138054 33 H 5.741497 7.651120 7.229807 11.268207 8.081973 34 H 2.451168 4.201301 3.186768 7.100560 3.790040 35 H 2.120158 4.265889 4.331646 9.799377 5.703163 36 H 3.489942 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672084 3.401621 39 H 6.183639 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901216 7.149263 6.296222 9.786969 6.927983 42 H 7.639254 10.054217 9.631883 13.937843 10.623507 43 H 6.509482 8.771567 8.658745 13.616881 9.865588 44 H 3.391328 5.163555 5.013880 9.865006 6.126702 45 H 2.566225 3.952379 3.545712 8.111445 4.479863 46 H 2.769555 4.794066 4.199603 8.596590 5.102678 47 H 2.685483 4.465462 4.391185 9.443556 5.585746 48 H 3.436834 5.699221 5.407533 10.257527 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075599 9.032090 7.931290 6.723573 27 C 8.708501 9.616676 9.375171 8.161159 7.077484 28 C 10.088630 10.998329 10.734663 9.499877 8.439004 29 C 10.842944 11.851617 11.714366 10.535075 9.393696 30 C 10.318476 11.425879 11.450523 10.366114 9.137299 31 C 8.964458 10.094441 10.178188 9.144779 7.885513 32 H 7.904207 8.342025 8.066637 7.309989 6.814845 33 H 9.087714 10.044233 10.101176 9.207059 8.159271 34 H 5.113543 6.002989 5.845739 4.732418 3.546449 35 H 6.797439 8.066001 8.394744 7.543185 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271301 9.065229 8.692090 7.425246 6.442462 42 H 11.919790 12.917798 12.752299 11.552655 10.432629 43 H 11.041169 12.200673 12.309051 11.271457 10.010174 44 H 7.081491 8.234134 8.545223 7.775772 6.546557 45 H 5.411430 6.506045 6.802099 6.089272 4.906381 46 H 6.455914 7.444838 7.324667 6.170930 4.939794 47 H 6.780478 7.938251 8.093235 7.130936 5.817642 48 H 7.837403 8.942077 8.944601 7.837222 6.554289 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638043 5.628058 6.451533 7.214115 7.222871 33 H 3.154574 3.663383 4.068281 4.068379 3.605793 34 H 3.200855 3.616628 4.999225 5.880401 5.636753 35 H 2.761199 4.036020 4.987790 5.044228 4.092300 36 H 7.308904 8.320946 9.602677 10.028800 9.212823 37 H 8.334130 9.147348 10.513019 11.153254 10.504692 38 H 10.051034 10.637750 12.021085 12.844287 12.372094 39 H 8.156035 8.202204 9.488759 10.616706 10.588979 40 H 5.909358 6.146834 7.486499 8.491041 8.327077 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735552 3.982122 4.913684 4.968187 4.034055 45 H 3.460707 4.489029 5.708189 6.127788 5.421312 46 H 3.319649 3.649650 4.729927 5.436229 5.220037 47 H 4.008903 4.725182 5.635938 5.959915 5.408475 48 H 2.672601 3.194833 3.928989 4.239608 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482874 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996782 4.958477 0.000000 35 H 2.825996 7.126514 4.790440 3.490808 0.000000 36 H 7.857981 8.771443 8.579817 5.241506 5.210259 37 H 9.129046 8.364918 9.264307 5.641465 6.806732 38 H 11.025365 9.094086 10.880904 7.025234 8.932638 39 H 9.443115 7.357972 9.480467 5.016872 8.082115 40 H 7.133602 6.455972 7.577504 2.762996 5.631868 41 H 3.363282 5.287731 4.219897 3.180650 4.520111 42 H 3.383830 7.994904 4.832777 6.932984 6.050649 43 H 2.132291 8.009870 4.112023 6.554897 4.560614 44 H 2.795300 5.157570 2.687347 3.642213 2.566845 45 H 4.096926 4.596038 3.788584 2.556633 3.026856 46 H 4.243600 7.405489 6.247110 2.661321 3.059937 47 H 4.431358 8.590071 6.841754 3.892259 2.515896 48 H 3.072641 7.889579 5.747158 3.761501 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471002 0.000000 41 H 8.225212 8.821457 10.108615 7.363611 5.465897 42 H 11.090129 12.235558 13.915618 11.593421 9.509791 43 H 9.718468 11.143419 13.114942 11.547306 9.242501 44 H 6.059245 7.091810 9.038696 8.290295 6.108944 45 H 4.860872 5.513452 7.322386 6.659482 4.598417 46 H 5.801907 6.886823 8.469253 6.397752 4.060308 47 H 5.352683 6.962111 8.866996 7.550236 5.159925 48 H 6.692469 8.111261 9.929700 8.104850 5.718841 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967122 4.508136 0.000000 45 H 4.571882 7.185464 6.066504 1.770685 0.000000 46 H 3.490943 6.390432 6.053676 4.763554 4.408176 47 H 4.893986 6.873571 5.987124 4.914535 4.827100 48 H 3.557204 5.135106 4.549714 4.420178 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781061098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000017 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3144 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1365 734. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000252 -0.000000080 2 9 0.000000202 0.000000692 0.000000366 3 9 0.000000003 0.000000670 0.000000189 4 8 -0.000000116 0.000000276 -0.000000059 5 7 0.000000307 -0.000000139 0.000000445 6 7 0.000000385 -0.000000522 0.000000200 7 7 0.000000160 0.000000168 0.000001071 8 7 0.000000058 -0.000000327 -0.000000131 9 7 -0.000000325 -0.000001587 -0.000000534 10 6 0.000000526 -0.000000458 0.000000321 11 6 0.000000731 0.000000153 0.000000316 12 6 0.000000070 0.000000269 0.000000424 13 6 0.000000361 0.000000121 0.000000116 14 6 -0.000000236 0.000000202 -0.000000044 15 6 -0.000000091 0.000000526 -0.000000250 16 6 -0.000000478 0.000000423 -0.000000193 17 6 -0.000000096 -0.000000007 -0.000000201 18 6 -0.000000233 -0.000000232 -0.000000232 19 6 -0.000000781 -0.000001007 -0.000000984 20 6 -0.000000241 -0.000000474 -0.000000310 21 6 -0.000000242 -0.000000666 -0.000000291 22 6 -0.000000133 -0.000001020 -0.000000402 23 6 -0.000000289 -0.000001062 -0.000000435 24 6 -0.000000296 -0.000000881 -0.000000347 25 6 -0.000000246 -0.000000571 -0.000000452 26 6 0.000000126 0.000000484 0.000000202 27 6 0.000000019 0.000000529 0.000000092 28 6 0.000000305 0.000000633 0.000000098 29 6 0.000000120 0.000000839 0.000000411 30 6 0.000000241 0.000000915 0.000000322 31 6 0.000000274 0.000000711 0.000000328 32 1 0.000000377 -0.000000598 0.000000480 33 1 0.000000417 0.000000200 0.000000702 34 1 -0.000000074 -0.000000114 -0.000000092 35 1 0.000000087 0.000000461 0.000000111 36 1 -0.000000148 -0.000000154 -0.000000232 37 1 -0.000000182 -0.000000630 -0.000000304 38 1 -0.000000298 -0.000001066 -0.000000495 39 1 -0.000000464 -0.000000844 -0.000000589 40 1 -0.000000337 -0.000000400 -0.000000425 41 1 0.000000028 0.000000260 0.000000033 42 1 0.000000261 0.000001023 0.000000359 43 1 0.000000352 0.000001039 0.000000487 44 1 0.000000307 0.000000195 0.000000490 45 1 0.000000212 -0.000000015 0.000000291 46 1 -0.000000267 0.000000375 -0.000000328 47 1 -0.000000250 0.000000632 -0.000000311 48 1 -0.000000161 0.000000724 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000108 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 54 DE= 2.27D-12 DEPred=-1.86D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00289 0.00325 0.00361 0.00437 0.00791 Eigenvalues --- 0.00994 0.01046 0.01214 0.01535 0.01651 Eigenvalues --- 0.01824 0.01918 0.02004 0.02120 0.02125 Eigenvalues --- 0.02176 0.02191 0.02219 0.02224 0.02232 Eigenvalues --- 0.02237 0.02243 0.02256 0.02263 0.02274 Eigenvalues --- 0.02292 0.02301 0.02321 0.02347 0.02407 Eigenvalues --- 0.02515 0.02550 0.02851 0.03326 0.04422 Eigenvalues --- 0.04852 0.04960 0.05188 0.05430 0.05535 Eigenvalues --- 0.05608 0.06036 0.06679 0.06859 0.07241 Eigenvalues --- 0.07501 0.08467 0.08696 0.09559 0.12823 Eigenvalues --- 0.15145 0.15617 0.15834 0.15937 0.15993 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16018 Eigenvalues --- 0.16032 0.16092 0.16156 0.17473 0.17974 Eigenvalues --- 0.19061 0.19511 0.21248 0.21920 0.22032 Eigenvalues --- 0.22603 0.23077 0.23325 0.23515 0.23771 Eigenvalues --- 0.24120 0.24580 0.24873 0.24961 0.25017 Eigenvalues --- 0.25181 0.25713 0.25947 0.26146 0.26654 Eigenvalues --- 0.28756 0.29499 0.29845 0.30321 0.32032 Eigenvalues --- 0.33293 0.33830 0.34017 0.34563 0.34693 Eigenvalues --- 0.34867 0.34933 0.35036 0.35480 0.35521 Eigenvalues --- 0.35541 0.35567 0.35595 0.35603 0.35734 Eigenvalues --- 0.35982 0.36069 0.36250 0.36318 0.36570 Eigenvalues --- 0.38435 0.40269 0.40907 0.42701 0.42971 Eigenvalues --- 0.43154 0.43723 0.46024 0.46132 0.46642 Eigenvalues --- 0.47017 0.47293 0.47407 0.47815 0.48469 Eigenvalues --- 0.48610 0.48915 0.50202 0.51490 0.52458 Eigenvalues --- 0.52970 0.53905 0.54038 0.55994 0.60020 Eigenvalues --- 0.64568 0.67237 1.30344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.03059803D-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= 2.89239777D-03 Quartic linear search produced a step of -0.46216. Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 -0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84753 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 -0.00000 0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 -0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 -0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 -0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 0.00000 1.91360 A26 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92300 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 -0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 -0.00000 0.00000 -0.00000 0.00000 2.14052 A41 2.15916 0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 0.00000 0.00000 -0.00000 0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 0.00000 0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 -0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 0.00000 0.00000 2.07647 A51 2.10773 0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 -0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 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2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 -0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 -0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 -0.00000 -0.00000 -0.00000 -3.11388 D5 1.25574 -0.00000 0.00000 -0.00000 -0.00000 1.25574 D6 -0.85315 0.00000 0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00000 -0.00000 -2.95112 D8 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11651 0.00000 0.00000 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-3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.802126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976563 7.926991 6.670881 2 9 0 -1.997753 10.815102 2.821756 3 9 0 2.359732 9.388038 -0.061920 4 8 0 1.085621 8.421228 4.461226 5 7 0 1.126784 11.192971 5.092109 6 7 0 2.133683 10.914632 5.950886 7 7 0 2.715848 12.606071 4.574911 8 7 0 -0.490485 7.381938 6.489618 9 7 0 3.766038 4.254112 11.994219 10 6 0 3.058719 11.785197 5.601515 11 6 0 1.495609 12.200609 4.282504 12 6 0 -0.102804 10.427990 5.112373 13 6 0 -0.055576 9.191724 4.175584 14 6 0 -1.349487 8.336416 4.371340 15 6 0 -1.363232 7.113835 3.443049 16 6 0 -1.475578 7.878468 5.801364 17 6 0 -2.192681 7.231290 8.033127 18 6 0 -0.873238 7.015041 7.765426 19 6 0 2.984009 4.723233 11.281819 20 6 0 0.122013 6.432876 8.683169 21 6 0 -0.114158 6.374108 10.060767 22 6 0 0.817833 5.812383 10.915237 23 6 0 2.013702 5.303885 10.399545 24 6 0 2.264851 5.364930 9.026427 25 6 0 1.323788 5.925825 8.179838 26 6 0 0.065310 9.651161 2.725979 27 6 0 1.174691 9.300934 1.960734 28 6 0 1.276521 9.742010 0.653127 29 6 0 0.310456 10.530611 0.055141 30 6 0 -0.801524 10.887494 0.807242 31 6 0 -0.900506 10.445499 2.113009 32 1 0 4.012350 11.835256 6.108002 33 1 0 0.851242 12.602833 3.514218 34 1 0 0.925569 7.985643 5.320488 35 1 0 -2.207850 8.969399 4.137418 36 1 0 -2.742840 7.006176 8.933910 37 1 0 -1.027347 6.785477 10.475276 38 1 0 0.628394 5.772791 11.981486 39 1 0 3.192741 4.971132 8.628309 40 1 0 1.513383 5.968256 7.114587 41 1 0 1.952433 8.686502 2.392883 42 1 0 0.429436 10.854622 -0.971496 43 1 0 -1.592425 11.502739 0.395407 44 1 0 -0.928558 11.082706 4.834576 45 1 0 -0.245202 10.104477 6.142788 46 1 0 -0.478109 6.499646 3.616336 47 1 0 -2.251531 6.506144 3.627324 48 1 0 -1.372664 7.422610 2.396450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910705 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797597 0.000000 5 N 5.476915 3.880724 5.598389 2.842932 0.000000 6 N 5.963137 5.183640 6.207691 3.087812 1.352338 7 N 7.660968 5.338460 5.655330 4.492602 2.188486 8 N 2.551573 5.245159 7.420972 2.771030 4.369503 9 N 9.342946 12.664990 13.178975 9.016400 10.136693 10 C 7.242507 5.851158 6.189463 4.063208 2.083890 11 C 6.630873 4.031996 5.247026 3.805752 1.344183 12 C 4.116118 2.997935 5.823993 2.421453 1.448273 13 C 4.044530 2.870585 4.881464 1.406266 2.498597 14 C 2.846558 2.994219 5.875203 2.438242 3.848550 15 C 3.699048 3.806311 5.596184 2.956830 5.055584 16 C 1.735330 4.215988 7.167043 2.941139 4.273319 17 C 1.718774 6.327725 9.534454 4.992163 5.946709 18 C 2.540405 6.335999 8.794917 4.090505 5.348066 19 C 8.188604 11.554285 12.281309 7.987461 9.144359 20 C 3.985330 7.619283 9.498261 4.765174 6.046799 21 C 4.700653 8.699061 10.847705 6.081532 7.031994 22 C 6.073184 9.922659 11.647349 6.966494 7.934418 23 C 6.759169 10.192555 11.235760 6.770731 7.977269 24 C 6.291675 9.293660 9.939440 5.618950 7.123210 25 C 4.977412 7.977889 8.999260 4.484622 6.108658 26 C 5.271433 2.370688 3.620220 2.358993 3.017031 27 C 6.426983 3.619180 2.345856 2.652221 3.658908 28 C 7.589228 4.071283 1.345338 4.035161 4.672501 29 C 7.832710 3.614266 2.349193 4.946106 5.145499 30 C 6.919367 2.344028 3.605184 4.795350 4.708692 31 C 5.605987 1.357526 4.059273 3.681915 3.680171 32 H 8.027220 6.925421 6.840173 4.788862 3.125869 33 H 6.817633 3.433986 5.039763 4.293900 2.133864 34 H 4.129605 4.774444 5.744027 0.976566 3.221738 35 H 2.845341 2.276342 6.218723 3.354444 4.120133 36 H 2.454348 7.240270 10.612938 6.055112 6.874785 37 H 4.424468 8.703789 11.370054 6.580965 7.283184 38 H 6.770437 10.780640 12.692957 7.986086 8.780105 39 H 7.115401 9.737005 9.783815 5.805833 7.448769 40 H 4.918651 7.365351 7.994590 3.638733 5.615828 41 H 6.570627 4.507643 2.585363 2.258269 3.774905 42 H 8.864411 4.503506 2.589255 5.988861 6.112944 43 H 7.354141 2.554271 4.505624 5.761816 5.435905 44 H 4.186272 2.294828 6.136809 3.358537 2.074346 45 H 3.532798 3.821737 6.767375 2.726182 2.042324 46 H 4.196407 4.643689 5.470441 2.617550 5.175025 47 H 3.436236 4.390953 6.571117 3.936944 5.960282 48 H 4.593218 3.475719 4.882343 3.362098 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433556 6.421701 0.000000 9 N 9.140513 11.220707 7.629018 0.000000 10 C 1.317434 1.358422 5.724880 9.903747 0.000000 11 C 2.200994 1.318668 5.659992 11.303637 2.087024 12 C 2.437581 3.602458 3.365342 10.022201 3.475125 13 C 3.303478 4.415657 2.969718 10.005788 4.296302 14 C 4.612444 5.899013 2.477098 10.046994 5.730593 15 C 5.741404 6.934311 3.180432 10.373521 6.784854 16 C 4.718836 6.436029 1.300248 8.886054 5.988515 17 C 6.051460 8.058610 2.302734 7.749850 7.363966 18 C 5.247947 7.370248 1.381593 6.857718 6.549594 19 C 8.214336 10.353437 6.488914 1.157220 9.063264 20 C 5.621239 7.855833 2.467294 5.384142 6.838725 21 C 6.523824 8.771598 3.729672 4.825820 7.696230 22 C 7.239419 9.484535 4.874556 3.504900 8.302513 23 C 7.161385 9.367032 5.086923 2.591465 8.131454 24 C 6.346286 8.511964 4.253892 3.506461 7.319841 25 C 5.523799 7.717449 2.875534 4.827910 6.632494 26 C 4.034173 4.378972 4.429814 11.345650 4.667259 27 C 4.409649 4.486983 5.192894 11.526331 4.793371 28 C 5.493270 5.065066 6.538874 12.842705 5.642462 29 C 6.183158 5.524650 7.208200 13.923975 6.315789 30 C 5.922268 5.433300 6.683941 13.784514 6.220322 31 C 4.914844 4.879247 5.358006 12.559785 5.444256 32 H 2.098004 2.150684 6.344540 9.601144 1.080948 33 H 3.229866 2.145189 6.157189 12.251841 3.146155 34 H 3.230467 5.010922 1.933012 8.156671 4.366453 35 H 5.091317 6.136741 3.316959 10.938491 6.148906 36 H 6.924950 8.953043 3.344976 7.700963 8.222042 37 H 6.892905 9.094236 4.065643 5.629524 8.089912 38 H 8.066756 10.291187 5.831111 3.485880 9.097226 39 H 6.604195 8.657353 4.894092 3.488859 7.457273 40 H 5.119142 7.208084 2.530725 5.641237 6.205985 41 H 4.202000 4.550503 4.944995 10.729441 4.595770 42 H 7.129337 6.249631 8.280943 14.926802 7.140278 43 H 6.715140 6.103017 7.438728 14.689729 6.986879 44 H 3.263697 3.958505 4.077592 10.951229 4.120687 45 H 2.520372 4.181391 2.755480 9.195437 3.746156 46 H 5.635928 6.957633 3.005718 9.656299 6.662367 47 H 6.638058 7.923502 3.472899 10.549299 7.743680 48 H 6.092840 6.951970 4.187352 11.338554 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562068 1.535127 0.000000 16 C 5.460384 2.976453 2.526699 1.506845 2.481720 17 C 7.236352 4.808043 4.826091 3.916754 4.665897 18 C 6.680741 4.390954 4.277089 3.673236 4.351183 19 C 10.349729 8.951800 8.927769 8.921266 9.276842 20 C 7.383723 5.363027 5.287826 4.937676 5.488945 21 C 8.362284 6.396928 6.525165 6.143800 6.775070 22 C 9.233740 7.471588 7.589843 7.341022 7.892047 23 C 9.233169 7.660955 7.624624 7.539664 7.941816 24 C 8.356018 6.823502 6.599956 6.600227 6.884458 25 C 7.388616 5.631518 5.348158 5.240420 5.573923 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728501 3.582607 2.535950 3.621159 3.663565 28 C 4.389200 4.717836 3.805916 4.764108 4.653951 29 C 4.697241 5.075127 4.347947 5.118543 5.094459 30 C 4.367899 4.385602 3.844191 4.417132 4.637186 31 C 3.678109 3.103678 2.557356 3.122479 3.617057 32 H 3.130481 4.461633 5.222119 6.633791 7.634833 33 H 1.080397 2.862560 3.591016 4.876493 5.919296 34 H 4.378161 2.658179 1.930824 2.489941 3.086007 35 H 4.917050 2.740300 2.164063 1.091867 2.153751 36 H 8.159789 5.769120 5.885548 4.952576 5.662549 37 H 8.604614 6.548542 6.813258 6.306125 7.047897 38 H 10.066937 8.330080 8.549212 8.270339 8.869604 39 H 8.604162 7.280090 6.942025 7.076634 7.227377 40 H 6.845673 5.148800 4.635743 4.618399 4.802859 41 H 4.016006 3.827847 2.732284 3.865169 3.817037 42 H 5.527470 6.121990 5.430737 6.168617 6.057670 43 H 5.013233 5.061998 4.689609 5.088483 5.348189 44 H 2.726000 1.089814 2.184533 2.816715 4.228147 45 H 3.299219 1.089354 2.176917 2.735601 4.181210 46 H 6.069623 4.220292 2.781830 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883320 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541635 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764202 10.295905 6.771165 27 C 4.878296 7.245452 6.566107 10.540948 7.384106 28 C 6.127901 8.532495 7.914709 11.877403 8.761554 29 C 6.575930 8.988853 8.556218 12.919436 9.553523 30 C 5.869398 8.216846 7.963502 12.729695 9.095426 31 C 4.530377 6.859201 6.612004 11.484810 7.766189 32 H 6.772558 7.962727 7.060489 8.854758 7.138061 33 H 5.741494 7.651110 7.229802 11.268204 8.081968 34 H 2.451170 4.201302 3.186769 7.100561 3.790041 35 H 2.120157 4.265888 4.331645 9.799377 5.703162 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183641 5.870717 4.631880 2.673226 3.401334 40 H 3.782506 4.021676 2.686133 4.591149 2.147611 41 H 4.901217 7.149263 6.296223 9.786973 6.927985 42 H 7.639254 10.054217 9.631882 13.937845 10.623508 43 H 6.509482 8.771565 8.658744 13.616879 9.865587 44 H 3.391320 5.163540 5.013865 9.864990 6.126687 45 H 2.566225 3.952374 3.545702 8.111426 4.479848 46 H 2.769556 4.794069 4.199608 8.596599 5.102685 47 H 2.685485 4.465467 4.391191 9.443566 5.585754 48 H 3.436835 5.699224 5.407535 10.257534 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075596 9.032090 7.931292 6.723575 27 C 8.708500 9.616676 9.375173 8.161163 7.077488 28 C 10.088629 10.998329 10.734665 9.499883 8.439009 29 C 10.842941 11.851616 11.714367 10.535079 9.393700 30 C 10.318472 11.425876 11.450522 10.366117 9.137302 31 C 8.964454 10.094437 10.178186 9.144781 7.885515 32 H 7.904211 8.342029 8.066644 7.309999 6.814855 33 H 9.087702 10.044223 10.101173 9.207062 8.159274 34 H 5.113544 6.002990 5.845740 4.732420 3.546451 35 H 6.797437 8.065999 8.394744 7.543186 6.170654 36 H 2.929042 4.246079 5.260282 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271301 9.065230 8.692094 7.425251 6.442467 42 H 11.919788 12.917796 12.752300 11.552660 10.432633 43 H 11.041165 12.200669 12.309050 11.271459 10.010176 44 H 7.081471 8.234114 8.545206 7.775760 6.546546 45 H 5.411413 6.506027 6.802081 6.089257 4.906367 46 H 6.455921 7.444847 7.324676 6.170939 4.939803 47 H 6.780486 7.938260 8.093245 7.130946 5.817651 48 H 7.837407 8.942082 8.944607 7.837229 6.554296 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638038 5.628049 6.451519 7.214100 7.222860 33 H 3.154581 3.663396 4.068293 4.068386 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092300 36 H 7.308902 8.320946 9.602677 10.028798 9.212821 37 H 8.334125 9.147344 10.513015 11.153249 10.504685 38 H 10.051030 10.637748 12.021084 12.844284 12.372088 39 H 8.156040 8.202211 9.488766 10.616712 10.588984 40 H 5.909363 6.146841 7.486506 8.491048 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982127 4.913690 4.968195 4.034063 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319652 3.649655 4.729932 5.436233 5.220040 47 H 4.008903 4.725185 5.635941 5.959917 5.408476 48 H 2.672601 3.194834 3.928991 4.239610 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996790 4.958486 0.000000 35 H 2.825996 7.126516 4.790435 3.490809 0.000000 36 H 7.857978 8.771451 8.579806 5.241507 5.210258 37 H 9.129039 8.364920 9.264289 5.641464 6.806727 38 H 11.025360 9.094088 10.880890 7.025234 8.932635 39 H 9.443119 7.357983 9.480475 5.016874 8.082117 40 H 7.133606 6.455985 7.577513 2.763000 5.631871 41 H 3.363282 5.287724 4.219913 3.180649 4.520110 42 H 3.383830 7.994887 4.832783 6.932983 6.050649 43 H 2.132291 8.009857 4.112019 6.554897 4.560615 44 H 2.795308 5.157569 2.687345 3.642210 2.566844 45 H 4.096930 4.596037 3.788582 2.556627 3.026863 46 H 4.243603 7.405495 6.247119 2.661322 3.059937 47 H 4.431358 8.590076 6.841755 3.892260 2.515895 48 H 3.072642 7.889578 5.747162 3.761499 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821455 10.108615 7.363618 5.465905 42 H 11.090128 12.235553 13.915615 11.593428 9.509798 43 H 9.718465 11.143412 13.114936 11.547310 9.242506 44 H 6.059229 7.091786 9.038673 8.290287 6.108938 45 H 4.860867 5.513435 7.322367 6.659467 4.598406 46 H 5.801911 6.886829 8.469261 6.397762 4.060316 47 H 5.352688 6.962119 8.867006 7.550245 5.159932 48 H 6.692471 8.111264 9.929705 8.104858 5.718848 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508144 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490947 6.390436 6.053679 4.763555 4.408176 47 H 4.893989 6.873572 5.987125 4.914533 4.827102 48 H 3.557205 5.135108 4.549716 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781678399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000018 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000011 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000273 -0.000000002 2 9 0.000000300 0.000000680 0.000000374 3 9 0.000000153 0.000000627 0.000000068 4 8 0.000000023 -0.000000040 0.000000017 5 7 0.000000252 0.000000058 0.000000357 6 7 0.000000404 -0.000000297 0.000000372 7 7 0.000000593 -0.000000206 0.000000457 8 7 -0.000000234 -0.000000134 -0.000000217 9 7 -0.000000514 -0.000001459 -0.000000764 10 6 0.000000288 -0.000000364 0.000000666 11 6 0.000000305 -0.000000012 0.000000705 12 6 0.000000318 0.000000023 0.000000327 13 6 0.000000047 0.000000348 0.000000183 14 6 -0.000000021 0.000000378 -0.000000025 15 6 -0.000000202 0.000000605 -0.000000162 16 6 0.000000036 0.000000130 -0.000000085 17 6 -0.000000183 -0.000000057 -0.000000205 18 6 -0.000000140 -0.000000256 -0.000000229 19 6 -0.000000328 -0.000001311 -0.000000516 20 6 -0.000000281 -0.000000468 -0.000000303 21 6 -0.000000266 -0.000000668 -0.000000399 22 6 -0.000000325 -0.000000925 -0.000000428 23 6 -0.000000402 -0.000000988 -0.000000501 24 6 -0.000000405 -0.000000778 -0.000000644 25 6 -0.000000218 -0.000000576 -0.000000438 26 6 0.000000107 0.000000543 0.000000173 27 6 0.000000149 0.000000446 0.000000052 28 6 0.000000003 0.000000664 0.000000335 29 6 0.000000207 0.000000902 0.000000254 30 6 0.000000298 0.000000861 0.000000360 31 6 0.000000189 0.000000673 0.000000367 32 1 0.000000415 -0.000000519 0.000000517 33 1 0.000000515 0.000000263 0.000000619 34 1 -0.000000094 -0.000000029 -0.000000115 35 1 0.000000016 0.000000508 0.000000021 36 1 -0.000000152 -0.000000192 -0.000000213 37 1 -0.000000166 -0.000000643 -0.000000253 38 1 -0.000000301 -0.000001077 -0.000000421 39 1 -0.000000394 -0.000000876 -0.000000593 40 1 -0.000000294 -0.000000414 -0.000000404 41 1 -0.000000015 0.000000328 0.000000014 42 1 0.000000237 0.000001015 0.000000382 43 1 0.000000305 0.000001038 0.000000501 44 1 0.000000275 0.000000226 0.000000344 45 1 0.000000151 0.000000040 0.000000267 46 1 -0.000000219 0.000000383 -0.000000312 47 1 -0.000000234 0.000000602 -0.000000319 48 1 -0.000000137 0.000000675 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001459 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000054 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 55 DE= 3.18D-12 DEPred=-1.80D-11 R=-1.77D-01 Trust test=-1.77D-01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00291 0.00361 0.00425 0.00786 Eigenvalues --- 0.00991 0.01060 0.01168 0.01545 0.01650 Eigenvalues --- 0.01824 0.01925 0.02010 0.02123 0.02126 Eigenvalues --- 0.02176 0.02191 0.02220 0.02224 0.02232 Eigenvalues --- 0.02237 0.02242 0.02257 0.02263 0.02273 Eigenvalues --- 0.02294 0.02299 0.02324 0.02347 0.02388 Eigenvalues --- 0.02511 0.02566 0.02769 0.03328 0.04440 Eigenvalues --- 0.04804 0.04945 0.05135 0.05413 0.05538 Eigenvalues --- 0.05609 0.05993 0.06666 0.06984 0.07194 Eigenvalues --- 0.07468 0.08479 0.08708 0.09568 0.12849 Eigenvalues --- 0.15081 0.15626 0.15794 0.15939 0.15992 Eigenvalues --- 0.16001 0.16003 0.16003 0.16010 0.16015 Eigenvalues --- 0.16034 0.16101 0.16169 0.17438 0.17891 Eigenvalues --- 0.18959 0.19372 0.21182 0.21955 0.22091 Eigenvalues --- 0.22713 0.23095 0.23306 0.23512 0.23768 Eigenvalues --- 0.24139 0.24612 0.24916 0.24958 0.25021 Eigenvalues --- 0.25127 0.25737 0.26081 0.26156 0.26754 Eigenvalues --- 0.28785 0.29553 0.29861 0.30311 0.31960 Eigenvalues --- 0.33254 0.33876 0.34032 0.34556 0.34693 Eigenvalues --- 0.34843 0.34964 0.35041 0.35484 0.35522 Eigenvalues --- 0.35555 0.35569 0.35595 0.35604 0.35703 Eigenvalues --- 0.35971 0.36060 0.36252 0.36334 0.36619 Eigenvalues --- 0.38419 0.40401 0.40898 0.42685 0.42954 Eigenvalues --- 0.43203 0.43716 0.46065 0.46144 0.46786 Eigenvalues --- 0.47051 0.47304 0.47525 0.47897 0.48487 Eigenvalues --- 0.48567 0.49020 0.50477 0.51406 0.52477 Eigenvalues --- 0.52936 0.53767 0.54034 0.56029 0.60045 Eigenvalues --- 0.64402 0.67339 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.81804052D-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= 2.47701386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.335082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927028 6.670897 2 9 0 -1.997761 10.815084 2.821740 3 9 0 2.359747 9.388041 -0.061910 4 8 0 1.085627 8.421247 4.461238 5 7 0 1.126768 11.192992 5.092106 6 7 0 2.133663 10.914667 5.950893 7 7 0 2.715828 12.606097 4.574906 8 7 0 -0.490481 7.381938 6.489621 9 7 0 3.766025 4.254051 11.994199 10 6 0 3.058696 11.785234 5.601521 11 6 0 1.495594 12.200625 4.282494 12 6 0 -0.102816 10.428004 5.112367 13 6 0 -0.055575 9.191732 4.175586 14 6 0 -1.349481 8.336416 4.371343 15 6 0 -1.363211 7.113829 3.443062 16 6 0 -1.475572 7.878478 5.801370 17 6 0 -2.192670 7.231322 8.033141 18 6 0 -0.873232 7.015052 7.765433 19 6 0 2.983999 4.723186 11.281804 20 6 0 0.122016 6.432874 8.683171 21 6 0 -0.114141 6.374125 10.060772 22 6 0 0.817845 5.812385 10.915237 23 6 0 2.013696 5.303854 10.399536 24 6 0 2.264832 5.364880 9.026415 25 6 0 1.323773 5.925790 8.179831 26 6 0 0.065313 9.651161 2.725979 27 6 0 1.174700 9.300939 1.960741 28 6 0 1.276531 9.742007 0.653131 29 6 0 0.310460 10.530596 0.055136 30 6 0 -0.801526 10.887473 0.807230 31 6 0 -0.900509 10.445486 2.113000 32 1 0 4.012322 11.835304 6.108016 33 1 0 0.851231 12.602839 3.514199 34 1 0 0.925572 7.985660 5.320498 35 1 0 -2.207848 8.969390 4.137413 36 1 0 -2.742826 7.006219 8.933928 37 1 0 -1.027316 6.785520 10.475287 38 1 0 0.628417 5.772808 11.981488 39 1 0 3.192708 4.971056 8.628290 40 1 0 1.513357 5.968207 7.114577 41 1 0 1.952447 8.686518 2.392896 42 1 0 0.429441 10.854600 -0.971504 43 1 0 -1.592431 11.502707 0.395388 44 1 0 -0.928572 11.082714 4.834560 45 1 0 -0.245219 10.104499 6.142784 46 1 0 -0.478084 6.499647 3.616357 47 1 0 -2.251506 6.506131 3.627337 48 1 0 -1.372641 7.422596 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476890 3.880729 5.598390 2.842931 0.000000 6 N 5.963109 5.183645 6.207697 3.087813 1.352338 7 N 7.660942 5.338468 5.655329 4.492599 2.188486 8 N 2.551573 5.245163 7.420971 2.771032 4.369517 9 N 9.342945 12.665006 13.178969 9.016405 10.136739 10 C 7.242480 5.851164 6.189468 4.063207 2.083890 11 C 6.630850 4.032004 5.247022 3.805748 1.344183 12 C 4.116096 2.997936 5.823992 2.421454 1.448273 13 C 4.044521 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994217 5.875204 2.438242 3.848550 15 C 3.699064 3.806309 5.596185 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273317 17 C 1.718774 6.327720 9.534453 4.992158 5.946696 18 C 2.540405 6.336001 8.794915 4.090503 5.348071 19 C 8.188603 11.554300 12.281304 7.987465 9.144401 20 C 3.985330 7.619291 9.498258 4.765175 6.046817 21 C 4.700654 8.699065 10.847696 6.081524 7.031997 22 C 6.073185 9.922668 11.647340 6.966489 7.934433 23 C 6.759168 10.192568 11.235755 6.770734 7.977306 24 C 6.291673 9.293676 9.939441 5.618963 7.123262 25 C 4.977410 7.977902 8.999262 4.484635 6.108705 26 C 5.271427 2.370688 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672503 29 C 7.832707 3.614266 2.349193 4.946106 5.145502 30 C 6.919361 2.344028 3.605184 4.795351 4.708696 31 C 5.605979 1.357526 4.059273 3.681915 3.680175 32 H 8.027191 6.925428 6.840182 4.788863 3.125869 33 H 6.817614 3.433994 5.039752 4.293895 2.133864 34 H 4.129598 4.774444 5.744027 0.976566 3.221742 35 H 2.845340 2.276339 6.218723 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055107 6.874768 37 H 4.424470 8.703788 11.370041 6.580951 7.283167 38 H 6.770438 10.780647 12.692945 7.986077 8.780111 39 H 7.115399 9.737025 9.783821 5.805853 7.448838 40 H 4.918648 7.365366 7.994599 3.638759 5.615890 41 H 6.570626 4.507643 2.585363 2.258270 3.774903 42 H 8.864409 4.503506 2.589255 5.988862 6.112948 43 H 7.354133 2.554271 4.505625 5.761816 5.435911 44 H 4.186252 2.294828 6.136805 3.358537 2.074346 45 H 3.532769 3.821736 6.767376 2.726184 2.042325 46 H 4.196423 4.643687 5.470444 2.617548 5.175023 47 H 3.436262 4.390951 6.571119 3.936942 5.960281 48 H 4.593232 3.475718 4.882344 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421712 0.000000 9 N 9.140567 11.220761 7.629017 0.000000 10 C 1.317434 1.358423 5.724892 9.903805 0.000000 11 C 2.200994 1.318668 5.660004 11.303685 2.087024 12 C 2.437581 3.602458 3.365358 10.022237 3.475125 13 C 3.303479 4.415656 2.969723 10.005799 4.296303 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741404 6.934309 3.180419 10.373492 6.784853 16 C 4.718832 6.436026 1.300248 8.886053 5.988511 17 C 6.051441 8.058595 2.302734 7.749849 7.363948 18 C 5.247949 7.370251 1.381593 6.857718 6.549596 19 C 8.214385 10.353486 6.488913 1.157220 9.063317 20 C 5.621257 7.855850 2.467293 5.384141 6.838743 21 C 6.523822 8.771598 3.729670 4.825820 7.696227 22 C 7.239431 9.484548 4.874555 3.504900 8.302524 23 C 7.161427 9.367073 5.086922 2.591465 8.131498 24 C 6.346351 8.512023 4.253892 3.506460 7.319908 25 C 5.523855 7.717499 2.875534 4.827909 6.632550 26 C 4.034177 4.378973 4.429817 11.345658 4.667263 27 C 4.409653 4.486982 5.192894 11.526332 4.793375 28 C 5.493276 5.065067 6.538874 12.842704 5.642468 29 C 6.183165 5.524656 7.208200 13.923978 6.315798 30 C 5.922275 5.433308 6.683943 13.784523 6.220331 31 C 4.914849 4.879253 5.358009 12.559796 5.444263 32 H 2.098004 2.150684 6.344551 9.601209 1.080948 33 H 3.229866 2.145189 6.157201 12.251885 3.146155 34 H 3.230474 5.010924 1.933012 8.156676 4.366457 35 H 5.091318 6.136743 3.316961 10.938494 6.148907 36 H 6.924927 8.953023 3.344976 7.700962 8.222018 37 H 6.892879 9.094214 4.065641 5.629525 8.089884 38 H 8.066756 10.291189 5.831109 3.485881 9.097225 39 H 6.604282 8.657435 4.894092 3.488858 7.457366 40 H 5.119219 7.208151 2.530726 5.641237 6.206063 41 H 4.202002 4.550497 4.944995 10.729438 4.595770 42 H 7.129344 6.249638 8.280943 14.926804 7.140288 43 H 6.715147 6.103027 7.438730 14.689741 6.986889 44 H 3.263697 3.958506 4.077609 10.951269 4.120687 45 H 2.520371 4.181391 2.755501 9.195481 3.746156 46 H 5.635927 6.957630 3.005700 9.656262 6.662365 47 H 6.638057 7.923502 3.472883 10.549262 7.743679 48 H 6.092841 6.951970 4.187341 11.338525 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562068 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481720 17 C 7.236340 4.808034 4.826087 3.916754 4.665901 18 C 6.680746 4.390961 4.277090 3.673235 4.351176 19 C 10.349772 8.951834 8.927780 8.921264 9.276815 20 C 7.383740 5.363045 5.287831 4.937674 5.488929 21 C 8.362287 6.396935 6.525163 6.143798 6.775060 22 C 9.233755 7.471603 7.589844 7.341020 7.892032 23 C 9.233205 7.660985 7.624633 7.539662 7.941791 24 C 8.356071 6.823543 6.599971 6.600225 6.884428 25 C 7.388661 5.631556 5.348173 5.240418 5.573895 26 C 3.311828 2.515273 1.525467 2.537207 2.998824 27 C 3.728497 3.582607 2.535950 3.621160 3.663567 28 C 4.389199 4.717836 3.805916 4.764108 4.653952 29 C 4.697244 5.075127 4.347948 5.118542 5.094459 30 C 4.367905 4.385603 3.844191 4.417131 4.637185 31 C 3.678114 3.103679 2.557357 3.122478 3.617057 32 H 3.130481 4.461633 5.222120 6.633791 7.634833 33 H 1.080397 2.862560 3.591013 4.876494 5.919294 34 H 4.378163 2.658184 1.930824 2.489938 3.085999 35 H 4.917053 2.740301 2.164064 1.091867 2.153751 36 H 8.159774 5.769108 5.885543 4.952577 5.662556 37 H 8.604599 6.548534 6.813249 6.306123 7.047893 38 H 10.066943 8.330089 8.549210 8.270337 8.869591 39 H 8.604232 7.280142 6.942047 7.076632 7.227341 40 H 6.845732 5.148849 4.635766 4.618396 4.802824 41 H 4.015999 3.827845 2.732284 3.865171 3.817039 42 H 5.527473 6.121990 5.430737 6.168616 6.057669 43 H 5.013241 5.061999 4.689609 5.088482 5.348188 44 H 2.726001 1.089814 2.184532 2.816716 4.228147 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069620 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295912 6.771168 27 C 4.878296 7.245450 6.566107 10.540949 7.384105 28 C 6.127901 8.532493 7.914708 11.877403 8.761553 29 C 6.575929 8.988851 8.556217 12.919439 9.553524 30 C 5.869397 8.216843 7.963502 12.729703 9.095429 31 C 4.530375 6.859198 6.612005 11.484820 7.766193 32 H 6.772554 7.962706 7.060489 8.854816 7.138078 33 H 5.741493 7.651102 7.229808 11.268244 8.081985 34 H 2.451167 4.201296 3.186767 7.100565 3.790042 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597066 2.932392 37 H 4.820891 2.742419 2.723919 4.581959 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296221 9.786970 6.927982 42 H 7.639254 10.054215 9.631882 13.937846 10.623507 43 H 6.509480 8.771561 8.658744 13.616889 9.865591 44 H 3.391321 5.163534 5.013876 9.865027 6.126708 45 H 2.566223 3.952362 3.545712 8.111468 4.479872 46 H 2.769556 4.794073 4.199597 8.596564 5.102664 47 H 2.685485 4.465476 4.391182 9.443531 5.585735 48 H 3.436835 5.699228 5.407528 10.257507 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035568 9.075596 9.032096 7.931303 6.723586 27 C 8.708494 9.616671 9.375173 8.161170 7.077495 28 C 10.088623 10.998324 10.734665 9.499887 8.439014 29 C 10.842938 11.851613 11.714370 10.535085 9.393706 30 C 10.318471 11.425878 11.450529 10.366126 9.137310 31 C 8.964454 10.094441 10.178195 9.144793 7.885526 32 H 7.904205 8.342039 8.066690 7.310072 6.814915 33 H 9.087708 10.044239 10.101206 9.207108 8.159313 34 H 5.113536 6.002985 5.845744 4.732433 3.546465 35 H 6.797440 8.066002 8.394747 7.543188 6.170655 36 H 2.929045 4.246081 5.260281 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271292 9.065222 8.692091 7.425256 6.442473 42 H 11.919784 12.917793 12.752302 11.552664 10.432637 43 H 11.041166 12.200673 12.309058 11.271469 10.010185 44 H 7.081483 8.234134 8.545240 7.775802 6.546584 45 H 5.411424 6.506048 6.802119 6.089307 4.906414 46 H 6.455904 7.444824 7.324644 6.170900 4.939766 47 H 6.780476 7.938242 8.093214 7.130905 5.817613 48 H 7.837397 8.942067 8.944583 7.837199 6.554270 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638043 5.628054 6.451528 7.214111 7.222870 33 H 3.154577 3.663387 4.068285 4.068383 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044227 4.092298 36 H 7.308899 8.320944 9.602675 10.028796 9.212818 37 H 8.334117 9.147333 10.513005 11.153241 10.504681 38 H 10.051027 10.637740 12.021076 12.844279 12.372089 39 H 8.156056 8.202223 9.488776 10.616723 10.588997 40 H 5.909380 6.146855 7.486517 8.491058 8.327093 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735555 3.982124 4.913687 4.968192 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319652 3.649657 4.729934 5.436234 5.220040 47 H 4.008904 4.725186 5.635941 5.959916 5.408474 48 H 2.672601 3.194835 3.928992 4.239610 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482873 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996796 4.958486 0.000000 35 H 2.825994 7.126517 4.790439 3.490807 0.000000 36 H 7.857974 8.771424 8.579794 5.241501 5.210259 37 H 9.129034 8.364887 9.264280 5.641450 6.806731 38 H 11.025361 9.094083 10.880898 7.025226 8.932639 39 H 9.443135 7.358087 9.480535 5.016894 8.082119 40 H 7.133621 6.456069 7.577564 2.763028 5.631871 41 H 3.363282 5.287727 4.219901 3.180648 4.520111 42 H 3.383830 7.994899 4.832781 6.932983 6.050648 43 H 2.132291 8.009869 4.112026 6.554897 4.560612 44 H 2.795306 5.157569 2.687346 3.642215 2.566846 45 H 4.096929 4.596036 3.788583 2.556635 3.026862 46 H 4.243603 7.405494 6.247116 2.661312 3.059937 47 H 4.431357 8.590075 6.841755 3.892252 2.515895 48 H 3.072641 7.889579 5.747161 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821440 10.108603 7.363629 5.465920 42 H 11.090126 12.235545 13.915610 11.593436 9.509806 43 H 9.718461 11.143409 13.114939 11.547324 9.242516 44 H 6.059221 7.091786 9.038689 8.290337 6.108983 45 H 4.860851 5.513427 7.322380 6.659528 4.598465 46 H 5.801917 6.886820 8.469241 6.397716 4.060272 47 H 5.352700 6.962120 8.866993 7.550196 5.159884 48 H 6.692478 8.111261 9.929692 8.104823 5.718816 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967127 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390437 6.053678 4.763555 4.408175 47 H 4.893991 6.873572 5.987123 4.914535 4.827102 48 H 3.557206 5.135108 4.549715 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776349733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000021 0.000013 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2940 2802. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2849 2394. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 0.000000197 -0.000000052 2 9 0.000000364 0.000000694 0.000000362 3 9 0.000000193 0.000000595 0.000000034 4 8 0.000000063 0.000000066 0.000000024 5 7 0.000000363 0.000000060 0.000000494 6 7 0.000000235 -0.000000247 0.000000210 7 7 0.000000724 -0.000000011 0.000000669 8 7 -0.000000360 0.000000062 -0.000000205 9 7 -0.000000440 -0.000001433 -0.000000674 10 6 0.000000361 -0.000000487 0.000000547 11 6 0.000000138 -0.000000244 0.000000715 12 6 0.000000368 0.000000043 0.000000247 13 6 -0.000000138 0.000000406 -0.000000010 14 6 0.000000036 0.000000486 -0.000000015 15 6 -0.000000176 0.000000576 -0.000000155 16 6 0.000000281 -0.000000062 0.000000035 17 6 -0.000000176 -0.000000148 -0.000000232 18 6 -0.000000017 -0.000000189 -0.000000365 19 6 -0.000000600 -0.000001204 -0.000000762 20 6 -0.000000260 -0.000000479 -0.000000326 21 6 -0.000000243 -0.000000767 -0.000000389 22 6 -0.000000159 -0.000001006 -0.000000509 23 6 -0.000000286 -0.000001012 -0.000000472 24 6 -0.000000389 -0.000000777 -0.000000348 25 6 -0.000000286 -0.000000502 -0.000000421 26 6 0.000000103 0.000000466 0.000000181 27 6 0.000000126 0.000000425 0.000000075 28 6 -0.000000072 0.000000692 0.000000386 29 6 0.000000286 0.000000876 0.000000232 30 6 0.000000298 0.000000894 0.000000401 31 6 0.000000123 0.000000711 0.000000432 32 1 0.000000439 -0.000000539 0.000000484 33 1 0.000000459 0.000000328 0.000000615 34 1 -0.000000043 -0.000000172 -0.000000056 35 1 0.000000021 0.000000530 0.000000065 36 1 -0.000000190 -0.000000176 -0.000000214 37 1 -0.000000204 -0.000000683 -0.000000257 38 1 -0.000000319 -0.000001095 -0.000000456 39 1 -0.000000418 -0.000000799 -0.000000585 40 1 -0.000000295 -0.000000380 -0.000000406 41 1 -0.000000018 0.000000284 -0.000000023 42 1 0.000000238 0.000001030 0.000000382 43 1 0.000000332 0.000001069 0.000000498 44 1 0.000000260 0.000000257 0.000000380 45 1 0.000000200 -0.000000009 0.000000275 46 1 -0.000000258 0.000000389 -0.000000321 47 1 -0.000000268 0.000000589 -0.000000308 48 1 -0.000000149 0.000000697 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000088 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 56 DE= -5.68D-11 DEPred=-1.34D-11 R= 4.26D+00 Trust test= 4.26D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00295 0.00425 0.00565 0.00796 Eigenvalues --- 0.01020 0.01052 0.01125 0.01582 0.01668 Eigenvalues --- 0.01825 0.01930 0.02061 0.02125 0.02136 Eigenvalues --- 0.02178 0.02193 0.02220 0.02226 0.02233 Eigenvalues --- 0.02238 0.02249 0.02263 0.02265 0.02273 Eigenvalues --- 0.02293 0.02300 0.02341 0.02354 0.02394 Eigenvalues --- 0.02514 0.02585 0.02768 0.03337 0.04436 Eigenvalues --- 0.04818 0.05048 0.05133 0.05440 0.05533 Eigenvalues --- 0.05614 0.06005 0.06672 0.07001 0.07469 Eigenvalues --- 0.07972 0.08469 0.08719 0.09588 0.12812 Eigenvalues --- 0.15220 0.15562 0.15843 0.15946 0.15991 Eigenvalues --- 0.16001 0.16003 0.16003 0.16010 0.16016 Eigenvalues --- 0.16037 0.16105 0.16217 0.17466 0.18130 Eigenvalues --- 0.19006 0.19388 0.21246 0.21932 0.22053 Eigenvalues --- 0.22699 0.23085 0.23400 0.23526 0.23784 Eigenvalues --- 0.24147 0.24597 0.24899 0.24958 0.25019 Eigenvalues --- 0.25076 0.25739 0.26015 0.26125 0.26746 Eigenvalues --- 0.28836 0.29601 0.29844 0.30327 0.32256 Eigenvalues --- 0.33302 0.33848 0.34168 0.34598 0.34705 Eigenvalues --- 0.34936 0.34951 0.35071 0.35495 0.35525 Eigenvalues --- 0.35567 0.35578 0.35597 0.35601 0.35730 Eigenvalues --- 0.35991 0.36131 0.36253 0.36336 0.36753 Eigenvalues --- 0.38426 0.40380 0.40903 0.42720 0.42935 Eigenvalues --- 0.43445 0.43718 0.46080 0.46134 0.46813 Eigenvalues --- 0.47159 0.47301 0.47664 0.47937 0.48504 Eigenvalues --- 0.48829 0.49040 0.50707 0.51677 0.52524 Eigenvalues --- 0.52987 0.53943 0.54175 0.56027 0.60167 Eigenvalues --- 0.64537 0.67480 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.78874619D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82181362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.611333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976564 7.926997 6.670883 2 9 0 -1.997744 10.815110 2.821765 3 9 0 2.359725 9.388029 -0.061926 4 8 0 1.085622 8.421219 4.461224 5 7 0 1.126790 11.192970 5.092102 6 7 0 2.133707 10.914621 5.950856 7 7 0 2.715841 12.606083 4.574895 8 7 0 -0.490487 7.381937 6.489621 9 7 0 3.766035 4.254117 11.994226 10 6 0 3.058733 11.785194 5.601480 11 6 0 1.495597 12.200622 4.282506 12 6 0 -0.102795 10.427985 5.112376 13 6 0 -0.055572 9.191720 4.175585 14 6 0 -1.349486 8.336416 4.371342 15 6 0 -1.363234 7.113835 3.443052 16 6 0 -1.475578 7.878469 5.801366 17 6 0 -2.192684 7.231292 8.033128 18 6 0 -0.873241 7.015039 7.765428 19 6 0 2.984005 4.723236 11.281825 20 6 0 0.122008 6.432874 8.683172 21 6 0 -0.114176 6.374078 10.060767 22 6 0 0.817814 5.812354 10.915237 23 6 0 2.013698 5.303886 10.399551 24 6 0 2.264861 5.364959 9.026436 25 6 0 1.323798 5.925852 8.179846 26 6 0 0.065313 9.651159 2.725981 27 6 0 1.174690 9.300927 1.960732 28 6 0 1.276518 9.742005 0.653126 29 6 0 0.310455 10.530612 0.055143 30 6 0 -0.801521 10.887499 0.807248 31 6 0 -0.900502 10.445502 2.113015 32 1 0 4.012374 11.835249 6.107951 33 1 0 0.851214 12.602856 3.514238 34 1 0 0.925570 7.985636 5.320486 35 1 0 -2.207847 8.969402 4.137420 36 1 0 -2.742844 7.006181 8.933911 37 1 0 -1.027378 6.785423 10.475273 38 1 0 0.628363 5.772741 11.981483 39 1 0 3.192762 4.971184 8.628322 40 1 0 1.513404 5.968303 7.114598 41 1 0 1.952430 8.686491 2.392877 42 1 0 0.429434 10.854624 -0.971494 43 1 0 -1.592420 11.502748 0.395416 44 1 0 -0.928552 11.082700 4.834585 45 1 0 -0.245186 10.104472 6.142792 46 1 0 -0.478112 6.499644 3.616340 47 1 0 -2.251534 6.506147 3.627326 48 1 0 -1.372664 7.422610 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910703 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650613 4.233874 4.797598 0.000000 5 N 5.476919 3.880712 5.598388 2.842939 0.000000 6 N 5.963154 5.183629 6.207666 3.087805 1.352338 7 N 7.660971 5.338439 5.655333 4.492618 2.188486 8 N 2.551573 5.245157 7.420975 2.771032 4.369510 9 N 9.342947 12.664984 13.178982 9.016400 10.136696 10 C 7.242521 5.851140 6.189442 4.063210 2.083890 11 C 6.630870 4.031977 5.247045 3.805772 1.344183 12 C 4.116119 2.997932 5.823994 2.421454 1.448272 13 C 4.044530 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994220 5.875202 2.438241 3.848550 15 C 3.699048 3.806316 5.596181 2.956826 5.055584 16 C 1.735331 4.215987 7.167043 2.941140 4.273323 17 C 1.718774 6.327722 9.534455 4.992165 5.946716 18 C 2.540405 6.335997 8.794920 4.090508 5.348075 19 C 8.188605 11.554280 12.281315 7.987462 9.144363 20 C 3.985330 7.619281 9.498266 4.765177 6.046807 21 C 4.700652 8.699066 10.847719 6.081545 7.032023 22 C 6.073184 9.922663 11.647362 6.966505 7.934444 23 C 6.759170 10.192551 11.235766 6.770732 7.977275 24 C 6.291677 9.293649 9.939438 5.618941 7.123195 25 C 4.977415 7.977877 8.999257 4.484611 6.108642 26 C 5.271432 2.370688 3.620220 2.358994 3.017026 27 C 6.426983 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035162 4.672498 29 C 7.832708 3.614266 2.349193 4.946107 5.145491 30 C 6.919364 2.344028 3.605184 4.795351 4.708681 31 C 5.605985 1.357526 4.059273 3.681915 3.680161 32 H 8.027240 6.925404 6.840140 4.788860 3.125870 33 H 6.817621 3.433966 5.039809 4.293928 2.133865 34 H 4.129607 4.774443 5.744029 0.976566 3.221745 35 H 2.845342 2.276342 6.218719 3.354444 4.120132 36 H 2.454348 7.240266 10.612940 6.055115 6.874792 37 H 4.424466 8.703803 11.370074 6.580986 7.283230 38 H 6.770435 10.780648 12.692975 7.986102 8.780141 39 H 7.115404 9.736988 9.783807 5.805815 7.448739 40 H 4.918656 7.365332 7.994578 3.638707 5.615790 41 H 6.570627 4.507643 2.585363 2.258270 3.774909 42 H 8.864409 4.503506 2.589255 5.988862 6.112936 43 H 7.354137 2.554271 4.505625 5.761816 5.435893 44 H 4.186264 2.294825 6.136814 3.358537 2.074345 45 H 3.532804 3.821739 6.767375 2.726180 2.042326 46 H 4.196407 4.643693 5.470441 2.617546 5.175027 47 H 3.436236 4.390958 6.571114 3.936941 5.960282 48 H 4.593218 3.475727 4.882338 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421714 0.000000 9 N 9.140522 11.220727 7.629018 0.000000 10 C 1.317434 1.358423 5.724896 9.903767 0.000000 11 C 2.200994 1.318668 5.660001 11.303648 2.087024 12 C 2.437582 3.602458 3.365341 10.022193 3.475126 13 C 3.303471 4.415660 2.969719 10.005786 4.296299 14 C 4.612444 5.899014 2.477098 10.046994 5.730594 15 C 5.741398 6.934313 3.180432 10.373522 6.784851 16 C 4.718846 6.436036 1.300248 8.886054 5.988525 17 C 6.051482 8.058621 2.302734 7.749851 7.363988 18 C 5.247967 7.370264 1.381593 6.857719 6.549616 19 C 8.214347 10.353459 6.488914 1.157220 9.063286 20 C 5.621258 7.855852 2.467294 5.384142 6.838750 21 C 6.523871 8.771641 3.729675 4.825820 7.696283 22 C 7.239460 9.484577 4.874559 3.504900 8.302563 23 C 7.161399 9.367054 5.086923 2.591465 8.131478 24 C 6.346271 8.511961 4.253889 3.506461 7.319835 25 C 5.523782 7.717444 2.875530 4.827910 6.632485 26 C 4.034156 4.378967 4.429816 11.345650 4.667244 27 C 4.409627 4.486986 5.192896 11.526334 4.793355 28 C 5.493246 5.065063 6.538876 12.842709 5.642440 29 C 6.183134 5.524637 7.208201 13.923977 6.315763 30 C 5.922247 5.433280 6.683941 13.784513 6.220297 31 C 4.914827 4.879231 5.358006 12.559783 5.444236 32 H 2.098004 2.150684 6.344558 9.601171 1.080948 33 H 3.229866 2.145189 6.157196 12.251850 3.146155 34 H 3.230467 5.010939 1.933014 8.156671 4.366462 35 H 5.091319 6.136737 3.316960 10.938491 6.148905 36 H 6.924975 8.953053 3.344976 7.700967 8.222065 37 H 6.892974 9.094297 4.065649 5.629523 8.089986 38 H 8.066812 10.291243 5.831114 3.485881 9.097292 39 H 6.604156 8.657333 4.894088 3.488859 7.457243 40 H 5.119095 7.208055 2.530718 5.641237 6.205947 41 H 4.201980 4.550516 4.944999 10.729445 4.595759 42 H 7.129312 6.249616 8.280945 14.926805 7.140250 43 H 6.715120 6.102991 7.438728 14.689727 6.986853 44 H 3.263701 3.958502 4.077584 10.951217 4.120688 45 H 2.520380 4.181392 2.755478 9.195424 3.746161 46 H 5.635920 6.957640 3.005717 9.656301 6.662364 47 H 6.638056 7.923505 3.472899 10.549303 7.743679 48 H 6.092829 6.951969 4.187352 11.338555 6.995829 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386893 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895167 3.919048 2.562067 1.535127 0.000000 16 C 5.460387 2.976453 2.526699 1.506846 2.481719 17 C 7.236354 4.808043 4.826092 3.916754 4.665896 18 C 6.680749 4.390954 4.277090 3.673237 4.351183 19 C 10.349740 8.951793 8.927768 8.921267 9.276843 20 C 7.383734 5.363024 5.287827 4.937676 5.488945 21 C 8.362314 6.396942 6.525175 6.143803 6.775067 22 C 9.233769 7.471598 7.589851 7.341025 7.892045 23 C 9.233181 7.660949 7.624623 7.539665 7.941817 24 C 8.356012 6.823481 6.599945 6.600225 6.884462 25 C 7.388607 5.631495 5.348146 5.240417 5.573927 26 C 3.311834 2.515273 1.525467 2.537206 2.998824 27 C 3.728517 3.582609 2.535950 3.621158 3.663564 28 C 4.389213 4.717837 3.805916 4.764106 4.653950 29 C 4.697243 5.075127 4.347948 5.118542 5.094460 30 C 4.367890 4.385602 3.844191 4.417132 4.637189 31 C 3.678101 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222113 6.633791 7.634827 33 H 1.080397 2.862559 3.591029 4.876497 5.919307 34 H 4.378178 2.658179 1.930824 2.489940 3.086004 35 H 4.917045 2.740301 2.164063 1.091867 2.153751 36 H 8.159790 5.769119 5.885548 4.952576 5.662548 37 H 8.604658 6.548570 6.813277 6.306132 7.047892 38 H 10.066976 8.330097 8.549224 8.270343 8.869600 39 H 8.604142 7.280058 6.942008 7.076630 7.227384 40 H 6.845645 5.148762 4.635720 4.618393 4.802868 41 H 4.016031 3.827848 2.732284 3.865168 3.817033 42 H 5.527471 6.121990 5.430737 6.168616 6.057671 43 H 5.013217 5.061997 4.689608 5.088483 5.348193 44 H 2.725993 1.089814 2.184532 2.816709 4.228143 45 H 3.299217 1.089354 2.176918 2.735605 4.181212 46 H 6.069634 4.220290 2.781829 2.168653 1.091192 47 H 6.848161 4.712035 3.512142 2.171897 1.091935 48 H 5.883325 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753844 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295905 6.771167 27 C 4.878296 7.245453 6.566110 10.540952 7.384109 28 C 6.127901 8.532495 7.914711 11.877407 8.761557 29 C 6.575930 8.988852 8.556219 12.919438 9.553526 30 C 5.869398 8.216844 7.963502 12.729695 9.095426 31 C 4.530376 6.859200 6.612004 11.484808 7.766188 32 H 6.772571 7.962755 7.060516 8.854787 7.138092 33 H 5.741494 7.651104 7.229804 11.268213 8.081974 34 H 2.451172 4.201306 3.186773 7.100561 3.790044 35 H 2.120158 4.265888 4.331645 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820896 2.742409 2.723920 4.581957 2.158009 38 H 6.859629 5.067069 4.644700 2.672083 3.401621 39 H 6.183639 5.870722 4.631880 2.673226 3.401334 40 H 3.782503 4.021682 2.686134 4.591149 2.147611 41 H 4.901218 7.149266 6.296227 9.786978 6.927990 42 H 7.639254 10.054216 9.631884 13.937848 10.623510 43 H 6.509481 8.771562 8.658743 13.616878 9.865586 44 H 3.391312 5.163531 5.013858 9.864978 6.126678 45 H 2.566228 3.952377 3.545701 8.111414 4.479843 46 H 2.769555 4.794067 4.199606 8.596601 5.102684 47 H 2.685484 4.465466 4.391190 9.443569 5.585754 48 H 3.436835 5.699223 5.407535 10.257535 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035581 9.075605 9.032090 7.931284 6.723566 27 C 8.708513 9.616687 9.375176 8.161158 7.077482 28 C 10.088641 10.998341 10.734669 9.499878 8.439004 29 C 10.842952 11.851625 11.714370 10.535074 9.393694 30 C 10.318480 11.425883 11.450523 10.366109 9.137294 31 C 8.964462 10.094444 10.178185 9.144771 7.885505 32 H 7.904275 8.342091 8.066674 7.309995 6.814849 33 H 9.087723 10.044244 10.101181 9.207057 8.159266 34 H 5.113556 6.003000 5.845742 4.732411 3.546440 35 H 6.797441 8.066002 8.394744 7.543183 6.170650 36 H 2.929036 4.246076 5.260285 5.270605 4.274728 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065243 8.692099 7.425247 6.442462 42 H 11.919798 12.917806 12.752304 11.552655 10.432628 43 H 11.041172 12.200674 12.309049 11.271450 10.010167 44 H 7.081477 8.234117 8.545196 7.775736 6.546521 45 H 5.411426 6.506034 6.802071 6.089230 4.906339 46 H 6.455916 7.444843 7.324677 6.170944 4.939808 47 H 6.780479 7.938255 8.093248 7.130955 5.817661 48 H 7.837405 8.942081 8.944608 7.837231 6.554299 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638019 5.628024 6.451488 7.214067 7.222830 33 H 3.154601 3.663435 4.068331 4.068409 3.605799 34 H 3.200854 3.616628 4.999225 5.880401 5.636752 35 H 2.761197 4.036017 4.987787 5.044225 4.092297 36 H 7.308902 8.320947 9.602677 10.028797 9.212818 37 H 8.334143 9.147364 10.513034 11.153266 10.504701 38 H 10.051043 10.637764 12.021100 12.844298 12.372100 39 H 8.156024 8.202198 9.488755 10.616701 10.588970 40 H 5.909345 6.146824 7.486492 8.491033 8.327066 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982131 4.913695 4.968199 4.034066 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649655 4.729934 5.436237 5.220045 47 H 4.008904 4.725182 5.635939 5.959917 5.408478 48 H 2.672602 3.194830 3.928988 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482843 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996797 4.958507 0.000000 35 H 2.825994 7.126516 4.790429 3.490809 0.000000 36 H 7.857976 8.771483 8.579795 5.241511 5.210258 37 H 9.129055 8.365007 9.264321 5.641484 6.806736 38 H 11.025371 9.094170 10.880918 7.025248 8.932640 39 H 9.443103 7.357950 9.480460 5.016857 8.082112 40 H 7.133589 6.455946 7.577492 2.762972 5.631864 41 H 3.363282 5.287704 4.219958 3.180650 4.520108 42 H 3.383830 7.994850 4.832806 6.932984 6.050646 43 H 2.132291 8.009827 4.112012 6.554897 4.560612 44 H 2.795309 5.157571 2.687333 3.642208 2.566840 45 H 4.096931 4.596043 3.788577 2.556623 3.026870 46 H 4.243607 7.405489 6.247139 2.661317 3.059937 47 H 4.431360 8.590074 6.841762 3.892258 2.515895 48 H 3.072646 7.889565 5.747176 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282199 4.950987 4.296781 0.000000 40 H 4.743706 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821476 10.108633 7.363606 5.465888 42 H 11.090127 12.235570 13.915629 11.593417 9.509785 43 H 9.718461 11.143426 13.114946 11.547296 9.242490 44 H 6.059219 7.091806 9.038684 8.290253 6.108900 45 H 4.860870 5.513466 7.322384 6.659429 4.598362 46 H 5.801909 6.886822 8.469256 6.397770 4.060328 47 H 5.352687 6.962106 8.866997 7.550260 5.159952 48 H 6.692471 8.111261 9.929702 8.104862 5.718854 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472562 5.967135 4.508146 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490945 6.390440 6.053684 4.763551 4.408174 47 H 4.893985 6.873572 5.987128 4.914529 4.827105 48 H 3.557199 5.135109 4.549722 4.420179 4.743274 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724398 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780752000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 -0.000018 0.000022 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2586 2501. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000000202 -0.000000131 2 9 0.000000195 0.000000712 0.000000387 3 9 0.000000018 0.000000665 0.000000159 4 8 -0.000000091 0.000000068 -0.000000032 5 7 0.000000273 -0.000000059 0.000000433 6 7 0.000000291 -0.000000218 0.000000417 7 7 0.000000427 -0.000000090 0.000000679 8 7 -0.000000011 -0.000000132 -0.000000081 9 7 -0.000000458 -0.000001501 -0.000000685 10 6 0.000000435 -0.000000439 0.000000518 11 6 0.000000577 0.000000057 0.000000470 12 6 0.000000102 0.000000059 0.000000359 13 6 0.000000271 0.000000349 0.000000107 14 6 -0.000000093 0.000000208 0.000000021 15 6 -0.000000121 0.000000535 -0.000000234 16 6 -0.000000353 0.000000372 -0.000000200 17 6 -0.000000135 -0.000000098 -0.000000195 18 6 -0.000000211 -0.000000233 -0.000000205 19 6 -0.000000473 -0.000001198 -0.000000685 20 6 -0.000000210 -0.000000506 -0.000000345 21 6 -0.000000200 -0.000000638 -0.000000314 22 6 -0.000000200 -0.000000970 -0.000000442 23 6 -0.000000433 -0.000000976 -0.000000514 24 6 -0.000000380 -0.000000813 -0.000000513 25 6 -0.000000281 -0.000000633 -0.000000393 26 6 0.000000112 0.000000458 0.000000224 27 6 0.000000022 0.000000497 0.000000145 28 6 0.000000204 0.000000626 0.000000160 29 6 0.000000180 0.000000877 0.000000341 30 6 0.000000249 0.000000894 0.000000348 31 6 0.000000326 0.000000639 0.000000336 32 1 0.000000385 -0.000000527 0.000000510 33 1 0.000000476 0.000000209 0.000000634 34 1 -0.000000052 -0.000000011 -0.000000108 35 1 0.000000031 0.000000503 0.000000095 36 1 -0.000000145 -0.000000213 -0.000000227 37 1 -0.000000202 -0.000000603 -0.000000273 38 1 -0.000000291 -0.000001066 -0.000000470 39 1 -0.000000431 -0.000000879 -0.000000590 40 1 -0.000000317 -0.000000417 -0.000000439 41 1 0.000000009 0.000000306 0.000000020 42 1 0.000000240 0.000001020 0.000000373 43 1 0.000000325 0.000001044 0.000000472 44 1 0.000000352 0.000000253 0.000000426 45 1 0.000000210 -0.000000032 0.000000239 46 1 -0.000000285 0.000000398 -0.000000334 47 1 -0.000000267 0.000000603 -0.000000312 48 1 -0.000000152 0.000000696 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000049 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 57 DE= 5.37D-11 DEPred=-4.61D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00259 0.00293 0.00312 0.00405 0.00791 Eigenvalues --- 0.00992 0.01089 0.01125 0.01552 0.01661 Eigenvalues --- 0.01824 0.01921 0.02026 0.02122 0.02126 Eigenvalues --- 0.02176 0.02191 0.02220 0.02223 0.02232 Eigenvalues --- 0.02237 0.02246 0.02258 0.02263 0.02273 Eigenvalues --- 0.02292 0.02299 0.02327 0.02345 0.02416 Eigenvalues --- 0.02514 0.02580 0.02781 0.03337 0.04447 Eigenvalues --- 0.04785 0.04952 0.05138 0.05436 0.05516 Eigenvalues --- 0.05613 0.06003 0.06676 0.06901 0.07368 Eigenvalues --- 0.07475 0.08474 0.08688 0.09553 0.12678 Eigenvalues --- 0.14961 0.15618 0.15824 0.15945 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16016 Eigenvalues --- 0.16035 0.16099 0.16203 0.17386 0.17908 Eigenvalues --- 0.18938 0.19345 0.21060 0.21984 0.22165 Eigenvalues --- 0.22704 0.23083 0.23348 0.23515 0.23780 Eigenvalues --- 0.24155 0.24561 0.24862 0.24951 0.25015 Eigenvalues --- 0.25093 0.25711 0.25945 0.26095 0.27001 Eigenvalues --- 0.28852 0.29600 0.29886 0.30349 0.32097 Eigenvalues --- 0.33377 0.33942 0.34160 0.34588 0.34703 Eigenvalues --- 0.34885 0.34982 0.35077 0.35499 0.35525 Eigenvalues --- 0.35567 0.35579 0.35595 0.35602 0.35735 Eigenvalues --- 0.36003 0.36085 0.36246 0.36400 0.36855 Eigenvalues --- 0.38468 0.40484 0.40935 0.42784 0.42965 Eigenvalues --- 0.43318 0.43811 0.46126 0.46189 0.46823 Eigenvalues --- 0.47025 0.47317 0.47670 0.48019 0.48531 Eigenvalues --- 0.48851 0.49089 0.50860 0.51549 0.52298 Eigenvalues --- 0.53014 0.53963 0.54287 0.56096 0.60144 Eigenvalues --- 0.64635 0.67379 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.85540743D-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: 0.61185 0.38815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 0.00000 -0.00000 2.84753 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 0.00000 -0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 -0.00000 0.00000 1.86513 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 -0.00000 0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.836379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.926999 6.670884 2 9 0 -1.997751 10.815103 2.821757 3 9 0 2.359731 9.388034 -0.061921 4 8 0 1.085622 8.421229 4.461228 5 7 0 1.126783 11.192974 5.092107 6 7 0 2.133687 10.914633 5.950878 7 7 0 2.715845 12.606076 4.574904 8 7 0 -0.490485 7.381938 6.489620 9 7 0 3.766036 4.254106 11.994217 10 6 0 3.058720 11.785199 5.601505 11 6 0 1.495605 12.200614 4.282502 12 6 0 -0.102803 10.427991 5.112373 13 6 0 -0.055575 9.191725 4.175585 14 6 0 -1.349486 8.336416 4.371341 15 6 0 -1.363229 7.113834 3.443053 16 6 0 -1.475577 7.878471 5.801366 17 6 0 -2.192681 7.231294 8.033129 18 6 0 -0.873239 7.015041 7.765428 19 6 0 2.984007 4.723229 11.281818 20 6 0 0.122011 6.432875 8.683170 21 6 0 -0.114163 6.374098 10.060768 22 6 0 0.817828 5.812372 10.915236 23 6 0 2.013700 5.303882 10.399545 24 6 0 2.264852 5.364935 9.026428 25 6 0 1.323789 5.925831 8.179840 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174691 9.300932 1.960734 28 6 0 1.276521 9.742007 0.653127 29 6 0 0.310456 10.530609 0.055141 30 6 0 -0.801524 10.887493 0.807242 31 6 0 -0.900505 10.445499 2.113010 32 1 0 4.012354 11.835258 6.107988 33 1 0 0.851235 12.602840 3.514219 34 1 0 0.925569 7.985644 5.320490 35 1 0 -2.207849 8.969398 4.137418 36 1 0 -2.742840 7.006183 8.933913 37 1 0 -1.027355 6.785461 10.475276 38 1 0 0.628386 5.772774 11.981485 39 1 0 3.192744 4.971142 8.628310 40 1 0 1.513387 5.968268 7.114589 41 1 0 1.952434 8.686500 2.392883 42 1 0 0.429435 10.854620 -0.971497 43 1 0 -1.592425 11.502738 0.395408 44 1 0 -0.928558 11.082707 4.834574 45 1 0 -0.245201 10.104481 6.142788 46 1 0 -0.478105 6.499646 3.616343 47 1 0 -2.251528 6.506143 3.627327 48 1 0 -1.372659 7.422607 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910703 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797598 0.000000 5 N 5.476913 3.880720 5.598390 2.842934 0.000000 6 N 5.963138 5.183637 6.207685 3.087809 1.352338 7 N 7.660966 5.338454 5.655330 4.492604 2.188486 8 N 2.551573 5.245159 7.420973 2.771031 4.369507 9 N 9.342946 12.664989 13.178975 9.016399 10.136699 10 C 7.242508 5.851153 6.189457 4.063206 2.083890 11 C 6.630870 4.031991 5.247030 3.805756 1.344183 12 C 4.116116 2.997933 5.823994 2.421454 1.448272 13 C 4.044529 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699051 3.806313 5.596182 2.956828 5.055583 16 C 1.735330 4.215987 7.167043 2.941139 4.273320 17 C 1.718774 6.327724 9.534454 4.992163 5.946710 18 C 2.540405 6.335999 8.794918 4.090505 5.348070 19 C 8.188604 11.554284 12.281309 7.987460 9.144365 20 C 3.985330 7.619284 9.498262 4.765175 6.046805 21 C 4.700653 8.699064 10.847709 6.081535 7.032006 22 C 6.073184 9.922662 11.647352 6.966497 7.934430 23 C 6.759169 10.192555 11.235760 6.770731 7.977276 24 C 6.291675 9.293657 9.939438 5.618948 7.123210 25 C 4.977413 7.977886 8.999258 4.484619 6.108658 26 C 5.271432 2.370688 3.620220 2.358994 3.017030 27 C 6.426983 3.619180 2.345856 2.652222 3.658909 28 C 7.589227 4.071283 1.345338 4.035161 4.672501 29 C 7.832709 3.614266 2.349193 4.946107 5.145497 30 C 6.919365 2.344028 3.605184 4.795351 4.708689 31 C 5.605985 1.357526 4.059273 3.681915 3.680168 32 H 8.027222 6.925416 6.840165 4.788860 3.125870 33 H 6.817628 3.433981 5.039773 4.293906 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221740 35 H 2.845342 2.276342 6.218721 3.354444 4.120133 36 H 2.454348 7.240268 10.612939 6.055112 6.874786 37 H 4.424468 8.703795 11.370060 6.580971 7.283199 38 H 6.770437 10.780644 12.692962 7.986090 8.780119 39 H 7.115402 9.737001 9.783811 5.805828 7.448766 40 H 4.918652 7.365346 7.994585 3.638726 5.615822 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864410 4.503506 2.589255 5.988862 6.112943 43 H 7.354138 2.554271 4.505625 5.761816 5.435902 44 H 4.186269 2.294824 6.136809 3.358537 2.074346 45 H 3.532795 3.821736 6.767377 2.726183 2.042325 46 H 4.196409 4.643691 5.470441 2.617547 5.175025 47 H 3.436240 4.390956 6.571115 3.936942 5.960281 48 H 4.593220 3.475723 4.882340 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433561 6.421706 0.000000 9 N 9.140521 11.220718 7.629017 0.000000 10 C 1.317434 1.358423 5.724886 9.903758 0.000000 11 C 2.200994 1.318668 5.659996 11.303645 2.087024 12 C 2.437581 3.602458 3.365345 10.022203 3.475125 13 C 3.303476 4.415656 2.969719 10.005788 4.296300 14 C 4.612444 5.899012 2.477098 10.046992 5.730592 15 C 5.741401 6.934309 3.180429 10.373515 6.784851 16 C 4.718838 6.436030 1.300248 8.886053 5.988516 17 C 6.051464 8.058612 2.302734 7.749850 7.363970 18 C 5.247953 7.370253 1.381593 6.857718 6.549601 19 C 8.214345 10.353448 6.488914 1.157220 9.063276 20 C 5.621247 7.855841 2.467293 5.384142 6.838735 21 C 6.523839 8.771613 3.729673 4.825820 7.696248 22 C 7.239435 9.484551 4.874557 3.504900 8.302530 23 C 7.161394 9.367043 5.086922 2.591465 8.131466 24 C 6.346288 8.511967 4.253890 3.506461 7.319845 25 C 5.523799 7.717451 2.875532 4.827909 6.632495 26 C 4.034168 4.378969 4.429815 11.345650 4.667254 27 C 4.409643 4.486982 5.192895 11.526330 4.793366 28 C 5.493264 5.065064 6.538875 12.842704 5.642456 29 C 6.183152 5.524646 7.208201 13.923974 6.315782 30 C 5.922262 5.433294 6.683941 13.784514 6.220315 31 C 4.914839 4.879242 5.358006 12.559785 5.444250 32 H 2.098004 2.150684 6.344546 9.601158 1.080948 33 H 3.229866 2.145189 6.157194 12.251848 3.146155 34 H 3.230467 5.010925 1.933013 8.156670 4.366454 35 H 5.091318 6.136741 3.316960 10.938491 6.148906 36 H 6.924955 8.953045 3.344976 7.700965 8.222046 37 H 6.892926 9.094256 4.065645 5.629524 8.089934 38 H 8.066775 10.291207 5.831111 3.485880 9.097248 39 H 6.604190 8.657352 4.894090 3.488859 7.457271 40 H 5.119134 7.208079 2.530722 5.641236 6.205979 41 H 4.201995 4.550504 4.944996 10.729440 4.595766 42 H 7.129330 6.249626 8.280944 14.926802 7.140271 43 H 6.715134 6.103010 7.438728 14.689729 6.986872 44 H 3.263699 3.958505 4.077594 10.951232 4.120688 45 H 2.520375 4.181392 2.755485 9.195441 3.746158 46 H 5.635923 6.957632 3.005714 9.656291 6.662363 47 H 6.638056 7.923502 3.472896 10.549293 7.743678 48 H 6.092836 6.951968 4.187350 11.338547 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976453 2.526699 1.506845 2.481719 17 C 7.236352 4.808043 4.826091 3.916754 4.665896 18 C 6.680745 4.390956 4.277090 3.673236 4.351181 19 C 10.349737 8.951803 8.927769 8.921265 9.276836 20 C 7.383729 5.363030 5.287827 4.937676 5.488941 21 C 8.362296 6.396936 6.525169 6.143801 6.775067 22 C 9.233752 7.471595 7.589846 7.341023 7.892043 23 C 9.233177 7.660958 7.624625 7.539664 7.941811 24 C 8.356021 6.823501 6.599953 6.600225 6.884453 25 C 7.388617 5.631516 5.348155 5.240418 5.573918 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728504 3.582608 2.535950 3.621158 3.663564 28 C 4.389203 4.717836 3.805916 4.764107 4.653950 29 C 4.697241 5.075126 4.347948 5.118542 5.094460 30 C 4.367896 4.385602 3.844190 4.417132 4.637188 31 C 3.678106 3.103677 2.557356 3.122479 3.617059 32 H 3.130481 4.461633 5.222116 6.633790 7.634829 33 H 1.080397 2.862560 3.591019 4.876494 5.919298 34 H 4.378165 2.658180 1.930824 2.489940 3.086004 35 H 4.917049 2.740301 2.164063 1.091867 2.153751 36 H 8.159789 5.769119 5.885548 4.952576 5.662549 37 H 8.604630 6.548553 6.813264 6.306128 7.047894 38 H 10.066952 8.330089 8.549216 8.270340 8.869599 39 H 8.604161 7.280086 6.942021 7.076631 7.227372 40 H 6.845668 5.148794 4.635737 4.618396 4.802855 41 H 4.016011 3.827848 2.732284 3.865169 3.817034 42 H 5.527470 6.121990 5.430737 6.168616 6.057670 43 H 5.013228 5.061997 4.689608 5.088483 5.348191 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181211 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452703 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295905 6.771166 27 C 4.878296 7.245452 6.566108 10.540948 7.384107 28 C 6.127901 8.532495 7.914709 11.877403 8.761554 29 C 6.575930 8.988852 8.556218 12.919436 9.553524 30 C 5.869398 8.216845 7.963502 12.729695 9.095426 31 C 4.530376 6.859201 6.612005 11.484810 7.766189 32 H 6.772560 7.962732 7.060497 8.854772 7.138072 33 H 5.741494 7.651109 7.229804 11.268211 8.081973 34 H 2.451170 4.201302 3.186770 7.100560 3.790042 35 H 2.120158 4.265888 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742414 2.723919 4.581958 2.158009 38 H 6.859627 5.067071 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591148 2.147611 41 H 4.901217 7.149264 6.296224 9.786973 6.927986 42 H 7.639254 10.054216 9.631883 13.937845 10.623508 43 H 6.509482 8.771563 8.658744 13.616879 9.865587 44 H 3.391319 5.163539 5.013867 9.864992 6.126689 45 H 2.566226 3.952375 3.545705 8.111430 4.479852 46 H 2.769555 4.794068 4.199604 8.596592 5.102680 47 H 2.685484 4.465467 4.391188 9.443560 5.585750 48 H 3.436835 5.699224 5.407533 10.257528 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075599 9.032090 7.931290 6.723573 27 C 8.708504 9.616679 9.375173 8.161161 7.077486 28 C 10.088633 10.998332 10.734666 9.499880 8.439007 29 C 10.842945 11.851619 11.714368 10.535077 9.393698 30 C 10.318475 11.425879 11.450523 10.366114 9.137299 31 C 8.964457 10.094440 10.178187 9.144778 7.885512 32 H 7.904231 8.342050 8.066657 7.310003 6.814858 33 H 9.087712 10.044233 10.101179 9.207064 8.159275 34 H 5.113547 6.002992 5.845741 4.732418 3.546448 35 H 6.797440 8.066001 8.394744 7.543185 6.170652 36 H 2.929041 4.246079 5.260283 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065233 8.692094 7.425249 6.442465 42 H 11.919792 12.917799 12.752301 11.552658 10.432631 43 H 11.041168 12.200671 12.309050 11.271456 10.010174 44 H 7.081478 8.234121 8.545209 7.775759 6.546544 45 H 5.411422 6.506035 6.802085 6.089257 4.906366 46 H 6.455915 7.444840 7.324669 6.170933 4.939797 47 H 6.780481 7.938254 8.093240 7.130942 5.817647 48 H 7.837404 8.942078 8.944602 7.837223 6.554291 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628042 6.451511 7.214092 7.222852 33 H 3.154585 3.663405 4.068302 4.068391 3.605794 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308902 8.320946 9.602677 10.028798 9.212820 37 H 8.334131 9.147351 10.513021 11.153255 10.504691 38 H 10.051035 10.637753 12.021088 12.844288 12.372093 39 H 8.156035 8.202206 9.488762 10.616708 10.588979 40 H 5.909358 6.146835 7.486501 8.491043 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913690 4.968194 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319653 3.649655 4.729933 5.436235 5.220043 47 H 4.008903 4.725183 5.635939 5.959917 5.408477 48 H 2.672601 3.194832 3.928989 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996791 4.958491 0.000000 35 H 2.825995 7.126516 4.790435 3.490809 0.000000 36 H 7.857977 8.771457 8.579803 5.241507 5.210259 37 H 9.129045 8.364946 9.264303 5.641469 6.806732 38 H 11.025364 9.094114 10.880903 7.025238 8.932638 39 H 9.443114 7.357980 9.480475 5.016870 8.082115 40 H 7.133601 6.455979 7.577510 2.762993 5.631868 41 H 3.363282 5.287718 4.219923 3.180650 4.520109 42 H 3.383830 7.994878 4.832788 6.932984 6.050647 43 H 2.132291 8.009849 4.112016 6.554897 4.560613 44 H 2.795306 5.157570 2.687342 3.642211 2.566843 45 H 4.096929 4.596039 3.788581 2.556628 3.026865 46 H 4.243605 7.405490 6.247123 2.661317 3.059937 47 H 4.431359 8.590074 6.841757 3.892257 2.515895 48 H 3.072644 7.889572 5.747166 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108619 7.363614 5.465900 42 H 11.090128 12.235559 13.915619 11.593424 9.509793 43 H 9.718463 11.143417 13.114940 11.547305 9.242501 44 H 6.059228 7.091798 9.038683 8.290282 6.108932 45 H 4.860867 5.513448 7.322378 6.659464 4.598401 46 H 5.801910 6.886823 8.469254 6.397755 4.060312 47 H 5.352689 6.962113 8.866999 7.550242 5.159931 48 H 6.692472 8.111262 9.929701 8.104852 5.718843 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490946 6.390438 6.053682 4.763554 4.408175 47 H 4.893986 6.873572 5.987127 4.914533 4.827103 48 H 3.557201 5.135109 4.549720 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781688647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000007 0.000005 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000210 -0.000000067 2 9 0.000000272 0.000000699 0.000000375 3 9 0.000000055 0.000000642 0.000000131 4 8 -0.000000032 0.000000086 -0.000000040 5 7 0.000000367 -0.000000056 0.000000376 6 7 0.000000329 -0.000000366 0.000000299 7 7 0.000000424 -0.000000134 0.000000651 8 7 -0.000000141 -0.000000102 -0.000000113 9 7 -0.000000593 -0.000001392 -0.000000804 10 6 0.000000403 -0.000000385 0.000000511 11 6 0.000000420 0.000000168 0.000000685 12 6 0.000000230 0.000000086 0.000000301 13 6 0.000000109 0.000000277 0.000000135 14 6 -0.000000034 0.000000324 -0.000000027 15 6 -0.000000158 0.000000550 -0.000000206 16 6 -0.000000067 0.000000181 -0.000000054 17 6 -0.000000139 -0.000000096 -0.000000172 18 6 -0.000000114 -0.000000221 -0.000000353 19 6 -0.000000069 -0.000001469 -0.000000308 20 6 -0.000000249 -0.000000499 -0.000000291 21 6 -0.000000266 -0.000000683 -0.000000428 22 6 -0.000000501 -0.000000893 -0.000000397 23 6 -0.000000447 -0.000000947 -0.000000604 24 6 -0.000000323 -0.000000742 -0.000000720 25 6 -0.000000345 -0.000000508 -0.000000440 26 6 0.000000108 0.000000473 0.000000199 27 6 0.000000108 0.000000446 0.000000074 28 6 0.000000134 0.000000645 0.000000200 29 6 0.000000203 0.000000876 0.000000321 30 6 0.000000283 0.000000891 0.000000369 31 6 0.000000166 0.000000716 0.000000328 32 1 0.000000421 -0.000000562 0.000000491 33 1 0.000000466 0.000000269 0.000000684 34 1 -0.000000077 -0.000000065 -0.000000073 35 1 0.000000030 0.000000527 0.000000072 36 1 -0.000000160 -0.000000190 -0.000000229 37 1 -0.000000190 -0.000000695 -0.000000277 38 1 -0.000000303 -0.000001140 -0.000000405 39 1 -0.000000353 -0.000000830 -0.000000571 40 1 -0.000000279 -0.000000367 -0.000000395 41 1 -0.000000001 0.000000288 0.000000018 42 1 0.000000247 0.000001022 0.000000379 43 1 0.000000337 0.000001054 0.000000497 44 1 0.000000302 0.000000250 0.000000410 45 1 0.000000193 -0.000000032 0.000000275 46 1 -0.000000261 0.000000392 -0.000000324 47 1 -0.000000262 0.000000602 -0.000000310 48 1 -0.000000149 0.000000700 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000076 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 58 DE= -1.18D-11 DEPred=-1.84D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00292 0.00408 0.00698 0.00822 Eigenvalues --- 0.01038 0.01096 0.01167 0.01590 0.01666 Eigenvalues --- 0.01824 0.01934 0.02056 0.02124 0.02130 Eigenvalues --- 0.02177 0.02192 0.02219 0.02223 0.02233 Eigenvalues --- 0.02238 0.02246 0.02261 0.02263 0.02275 Eigenvalues --- 0.02293 0.02300 0.02335 0.02392 0.02423 Eigenvalues --- 0.02513 0.02622 0.02781 0.03340 0.04458 Eigenvalues --- 0.04795 0.05105 0.05194 0.05457 0.05534 Eigenvalues --- 0.05617 0.06009 0.06676 0.06961 0.07470 Eigenvalues --- 0.08191 0.08479 0.08801 0.09602 0.12744 Eigenvalues --- 0.15218 0.15716 0.15865 0.15953 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16011 0.16015 Eigenvalues --- 0.16036 0.16124 0.16251 0.17500 0.18010 Eigenvalues --- 0.18974 0.19328 0.21319 0.21991 0.22207 Eigenvalues --- 0.22814 0.23109 0.23417 0.23523 0.23776 Eigenvalues --- 0.24157 0.24595 0.24915 0.24969 0.25017 Eigenvalues --- 0.25142 0.25727 0.25994 0.26113 0.27028 Eigenvalues --- 0.28832 0.29605 0.29910 0.30330 0.32247 Eigenvalues --- 0.33321 0.33890 0.34190 0.34606 0.34718 Eigenvalues --- 0.34939 0.34962 0.35059 0.35500 0.35527 Eigenvalues --- 0.35569 0.35591 0.35601 0.35605 0.35762 Eigenvalues --- 0.35999 0.36152 0.36246 0.36365 0.37005 Eigenvalues --- 0.38568 0.40402 0.41060 0.42807 0.42994 Eigenvalues --- 0.43421 0.43867 0.46123 0.46278 0.46871 Eigenvalues --- 0.47014 0.47318 0.47749 0.48014 0.48543 Eigenvalues --- 0.48993 0.49176 0.50983 0.51640 0.52203 Eigenvalues --- 0.53023 0.53944 0.54702 0.56026 0.60315 Eigenvalues --- 0.64606 0.67378 1.30540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.29424421D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67250207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84753 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 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2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 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0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.972902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927007 6.670888 2 9 0 -1.997743 10.815109 2.821764 3 9 0 2.359726 9.388024 -0.061926 4 8 0 1.085624 8.421219 4.461225 5 7 0 1.126792 11.192974 5.092096 6 7 0 2.133716 10.914625 5.950841 7 7 0 2.715832 12.606098 4.574887 8 7 0 -0.490485 7.381938 6.489623 9 7 0 3.766027 4.254100 11.994226 10 6 0 3.058735 11.785205 5.601465 11 6 0 1.495589 12.200634 4.282504 12 6 0 -0.102791 10.427986 5.112375 13 6 0 -0.055570 9.191721 4.175585 14 6 0 -1.349484 8.336418 4.371344 15 6 0 -1.363233 7.113835 3.443056 16 6 0 -1.475576 7.878473 5.801369 17 6 0 -2.192682 7.231301 8.033133 18 6 0 -0.873240 7.015043 7.765432 19 6 0 2.984000 4.723223 11.281826 20 6 0 0.122008 6.432874 8.683175 21 6 0 -0.114183 6.374063 10.060768 22 6 0 0.817806 5.812336 10.915238 23 6 0 2.013694 5.303878 10.399552 24 6 0 2.264863 5.364964 9.026440 25 6 0 1.323802 5.925861 8.179850 26 6 0 0.065314 9.651158 2.725981 27 6 0 1.174691 9.300926 1.960732 28 6 0 1.276519 9.742001 0.653125 29 6 0 0.310455 10.530606 0.055141 30 6 0 -0.801521 10.887494 0.807246 31 6 0 -0.900501 10.445500 2.113014 32 1 0 4.012379 11.835261 6.107929 33 1 0 0.851198 12.602870 3.514244 34 1 0 0.925572 7.985637 5.320487 35 1 0 -2.207845 8.969403 4.137421 36 1 0 -2.742842 7.006193 8.933916 37 1 0 -1.027388 6.785400 10.475273 38 1 0 0.628350 5.772711 11.981482 39 1 0 3.192768 4.971197 8.628325 40 1 0 1.513413 5.968323 7.114603 41 1 0 1.952433 8.686490 2.392878 42 1 0 0.429433 10.854616 -0.971497 43 1 0 -1.592421 11.502742 0.395414 44 1 0 -0.928550 11.082699 4.834586 45 1 0 -0.245178 10.104474 6.142792 46 1 0 -0.478111 6.499643 3.616345 47 1 0 -2.251534 6.506148 3.627332 48 1 0 -1.372663 7.422608 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650612 4.233874 4.797598 0.000000 5 N 5.476918 3.880710 5.598386 2.842942 0.000000 6 N 5.963158 5.183627 6.207654 3.087803 1.352338 7 N 7.660969 5.338434 5.655338 4.492629 2.188486 8 N 2.551573 5.245158 7.420976 2.771034 4.369516 9 N 9.342947 12.664989 13.178986 9.016405 10.136712 10 C 7.242524 5.851137 6.189434 4.063215 2.083890 11 C 6.630865 4.031973 5.247055 3.805783 1.344183 12 C 4.116116 2.997934 5.823994 2.421454 1.448272 13 C 4.044529 2.870585 4.881464 1.406266 2.498598 14 C 2.846558 2.994219 5.875202 2.438241 3.848551 15 C 3.699050 3.806315 5.596182 2.956826 5.055584 16 C 1.735331 4.215986 7.167044 2.941140 4.273325 17 C 1.718774 6.327721 9.534456 4.992166 5.946719 18 C 2.540405 6.335997 8.794922 4.090509 5.348081 19 C 8.188605 11.554284 12.281320 7.987466 9.144378 20 C 3.985330 7.619283 9.498268 4.765180 6.046817 21 C 4.700652 8.699073 10.847725 6.081552 7.032042 22 C 6.073183 9.922670 11.647369 6.966512 7.934464 23 C 6.759170 10.192555 11.235770 6.770736 7.977289 24 C 6.291678 9.293648 9.939437 5.618940 7.123199 25 C 4.977415 7.977875 8.999255 4.484609 6.108643 26 C 5.271431 2.370688 3.620220 2.358994 3.017024 27 C 6.426983 3.619180 2.345856 2.652222 3.658905 28 C 7.589226 4.071283 1.345338 4.035161 4.672495 29 C 7.832707 3.614266 2.349193 4.946107 5.145489 30 C 6.919362 2.344028 3.605184 4.795351 4.708679 31 C 5.605983 1.357526 4.059273 3.681915 3.680159 32 H 8.027244 6.925400 6.840128 4.788863 3.125869 33 H 6.817612 3.433960 5.039830 4.293941 2.133864 34 H 4.129607 4.774443 5.744029 0.976566 3.221749 35 H 2.845341 2.276341 6.218719 3.354444 4.120131 36 H 2.454347 7.240264 10.612940 6.055116 6.874794 37 H 4.424465 8.703813 11.370082 6.580996 7.283255 38 H 6.770434 10.780658 12.692984 7.986111 8.780167 39 H 7.115405 9.736985 9.783803 5.805811 7.448737 40 H 4.918657 7.365325 7.994572 3.638698 5.615781 41 H 6.570628 4.507643 2.585363 2.258270 3.774907 42 H 8.864408 4.503506 2.589255 5.988862 6.112934 43 H 7.354135 2.554271 4.505625 5.761816 5.435891 44 H 4.186256 2.294827 6.136817 3.358538 2.074345 45 H 3.532803 3.821742 6.767374 2.726178 2.042326 46 H 4.196408 4.643693 5.470443 2.617545 5.175028 47 H 3.436238 4.390956 6.571115 3.936940 5.960283 48 H 4.593219 3.475726 4.882339 3.362092 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433576 6.421724 0.000000 9 N 9.140543 11.220757 7.629018 0.000000 10 C 1.317434 1.358423 5.724906 9.903797 0.000000 11 C 2.200994 1.318668 5.660008 11.303670 2.087024 12 C 2.437582 3.602458 3.365343 10.022200 3.475126 13 C 3.303469 4.415664 2.969720 10.005791 4.296300 14 C 4.612445 5.899017 2.477098 10.046995 5.730596 15 C 5.741397 6.934318 3.180431 10.373519 6.784853 16 C 4.718850 6.436039 1.300248 8.886054 5.988530 17 C 6.051490 8.058624 2.302734 7.749852 7.363996 18 C 5.247978 7.370273 1.381593 6.857719 6.549628 19 C 8.214368 10.353486 6.488915 1.157220 9.063315 20 C 5.621273 7.855868 2.467294 5.384143 6.838768 21 C 6.523898 8.771667 3.729677 4.825820 7.696314 22 C 7.239490 9.484607 4.874560 3.504900 8.302597 23 C 7.161419 9.367078 5.086924 2.591465 8.131503 24 C 6.346277 8.511975 4.253888 3.506461 7.319848 25 C 5.523785 7.717453 2.875528 4.827910 6.632494 26 C 4.034149 4.378969 4.429817 11.345655 4.667241 27 C 4.409617 4.486991 5.192898 11.526338 4.793350 28 C 5.493235 5.065066 6.538877 12.842713 5.642433 29 C 6.183125 5.524636 7.208202 13.923981 6.315756 30 C 5.922240 5.433277 6.683942 13.784518 6.220290 31 C 4.914822 4.879228 5.358007 12.559788 5.444231 32 H 2.098004 2.150684 6.344570 9.601208 1.080948 33 H 3.229866 2.145189 6.157202 12.251869 3.146155 34 H 3.230469 5.010950 1.933016 8.156675 4.366469 35 H 5.091320 6.136736 3.316960 10.938493 6.148905 36 H 6.924984 8.953056 3.344976 7.700967 8.222073 37 H 6.893009 9.094327 4.065652 5.629523 8.090022 38 H 8.066848 10.291279 5.831116 3.485881 9.097333 39 H 6.604154 8.657341 4.894086 3.488860 7.457248 40 H 5.119084 7.208053 2.530715 5.641237 6.205942 41 H 4.201970 4.550524 4.945000 10.729450 4.595755 42 H 7.129302 6.249615 8.280946 14.926810 7.140242 43 H 6.715114 6.102986 7.438728 14.689732 6.986846 44 H 3.263702 3.958499 4.077583 10.951223 4.120687 45 H 2.520382 4.181391 2.755480 9.195430 3.746162 46 H 5.635919 6.957648 3.005716 9.656297 6.662368 47 H 6.638056 7.923508 3.472897 10.549298 7.743682 48 H 6.092826 6.951973 4.187351 11.338552 6.995829 11 12 13 14 15 11 C 0.000000 12 C 2.527010 0.000000 13 C 3.386898 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895172 3.919048 2.562067 1.535127 0.000000 16 C 5.460388 2.976452 2.526699 1.506846 2.481720 17 C 7.236354 4.808042 4.826092 3.916754 4.665896 18 C 6.680755 4.390955 4.277091 3.673237 4.351182 19 C 10.349761 8.951800 8.927772 8.921268 9.276841 20 C 7.383744 5.363028 5.287829 4.937677 5.488943 21 C 8.362333 6.396953 6.525182 6.143805 6.775064 22 C 9.233791 7.471609 7.589858 7.341027 7.892042 23 C 9.233198 7.660955 7.624627 7.539665 7.941814 24 C 8.356021 6.823480 6.599944 6.600224 6.884461 25 C 7.388612 5.631492 5.348144 5.240416 5.573926 26 C 3.311838 2.515273 1.525467 2.537206 2.998825 27 C 3.728526 3.582608 2.535950 3.621158 3.663565 28 C 4.389221 4.717837 3.805916 4.764106 4.653951 29 C 4.697247 5.075127 4.347948 5.118542 5.094460 30 C 4.367891 4.385603 3.844191 4.417131 4.637188 31 C 3.678101 3.103678 2.557357 3.122478 3.617060 32 H 3.130481 4.461633 5.222113 6.633793 7.634829 33 H 1.080397 2.862558 3.591036 4.876499 5.919314 34 H 4.378188 2.658179 1.930823 2.489940 3.086003 35 H 4.917044 2.740302 2.164063 1.091867 2.153751 36 H 8.159788 5.769118 5.885548 4.952576 5.662548 37 H 8.604682 6.548587 6.813287 6.306136 7.047889 38 H 10.067003 8.330113 8.549234 8.270346 8.869596 39 H 8.604146 7.280052 6.942004 7.076627 7.227383 40 H 6.845641 5.148750 4.635712 4.618390 4.802869 41 H 4.016042 3.827847 2.732284 3.865169 3.817035 42 H 5.527475 6.121991 5.430737 6.168616 6.057670 43 H 5.013215 5.061998 4.689609 5.088482 5.348192 44 H 2.725990 1.089814 2.184532 2.816707 4.228142 45 H 3.299216 1.089354 2.176918 2.735606 4.181213 46 H 6.069642 4.220290 2.781829 2.168653 1.091192 47 H 6.848164 4.712035 3.512142 2.171897 1.091935 48 H 5.883330 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738141 6.606246 5.700506 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717957 3.027593 2.501118 3.716852 1.398931 22 C 5.973288 4.402616 3.771925 2.452131 2.418947 23 C 6.320351 5.196970 4.266271 1.434245 2.792680 24 C 5.541632 4.933516 3.763056 2.452704 2.418696 25 C 4.160094 3.753845 2.486977 3.718178 1.398108 26 C 3.869724 6.254607 5.764205 10.295909 6.771169 27 C 4.878297 7.245454 6.566112 10.540956 7.384111 28 C 6.127902 8.532496 7.914713 11.877412 8.761559 29 C 6.575930 8.988852 8.556220 12.919442 9.553527 30 C 5.869397 8.216844 7.963503 12.729699 9.095428 31 C 4.530376 6.859199 6.612005 11.484812 7.766190 32 H 6.772577 7.962766 7.060531 8.854821 7.138114 33 H 5.741493 7.651099 7.229807 11.268230 8.081981 34 H 2.451172 4.201306 3.186775 7.100565 3.790047 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204733 6.597071 2.932394 37 H 4.820898 2.742405 2.723920 4.581957 2.158009 38 H 6.859631 5.067067 4.644700 2.672084 3.401621 39 H 6.183637 5.870723 4.631880 2.673227 3.401334 40 H 3.782501 4.021685 2.686134 4.591149 2.147611 41 H 4.901219 7.149267 6.296229 9.786982 6.927992 42 H 7.639254 10.054216 9.631885 13.937852 10.623512 43 H 6.509480 8.771561 8.658743 13.616882 9.865587 44 H 3.391308 5.163526 5.013856 9.864983 6.126678 45 H 2.566228 3.952377 3.545703 8.111419 4.479846 46 H 2.769555 4.794068 4.199605 8.596597 5.102682 47 H 2.685484 4.465466 4.391189 9.443565 5.585751 48 H 3.436835 5.699223 5.407534 10.257533 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035588 9.075612 9.032094 7.931283 6.723564 27 C 8.708519 9.616694 9.375180 8.161157 7.077480 28 C 10.088647 10.998347 10.734673 9.499877 8.439002 29 C 10.842958 11.851632 11.714374 10.535073 9.393692 30 C 10.318487 11.425890 11.450526 10.366108 9.137291 31 C 8.964468 10.094451 10.178189 9.144771 7.885503 32 H 7.904311 8.342131 8.066705 7.310010 6.814860 33 H 9.087738 10.044261 10.101196 9.207064 8.159270 34 H 5.113562 6.003006 5.845745 4.732410 3.546437 35 H 6.797444 8.066005 8.394745 7.543182 6.170649 36 H 2.929033 4.246074 5.260286 5.270608 4.274731 37 H 1.083954 2.131939 3.383611 3.867257 3.396449 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271321 9.065250 8.692103 7.425247 6.442461 42 H 11.919804 12.917813 12.752307 11.552654 10.432625 43 H 11.041178 12.200681 12.309052 11.271449 10.010165 44 H 7.081485 8.234125 8.545199 7.775733 6.546515 45 H 5.411438 6.506045 6.802076 6.089227 4.906333 46 H 6.455912 7.444839 7.324674 6.170942 4.939807 47 H 6.780473 7.938249 8.093243 7.130954 5.817661 48 H 7.837403 8.942078 8.944606 7.837230 6.554298 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638014 5.628016 6.451477 7.214056 7.222821 33 H 3.154612 3.663452 4.068350 4.068423 3.605806 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036017 4.987787 5.044224 4.092296 36 H 7.308902 8.320947 9.602678 10.028796 9.212817 37 H 8.334153 9.147373 10.513043 11.153275 10.504711 38 H 10.051053 10.637773 12.021109 12.844307 12.372109 39 H 8.156021 8.202194 9.488751 10.616697 10.588966 40 H 5.909337 6.146817 7.486485 8.491027 8.327059 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735561 3.982133 4.913698 4.968203 4.034069 45 H 3.460708 4.489025 5.708186 6.127790 5.421318 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635939 5.959916 5.408476 48 H 2.672602 3.194831 3.928989 4.239610 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482837 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996804 4.958517 0.000000 35 H 2.825993 7.126516 4.790426 3.490809 0.000000 36 H 7.857975 8.771495 8.579789 5.241512 5.210257 37 H 9.129065 8.365049 9.264339 5.641493 6.806741 38 H 11.025380 9.094217 10.880940 7.025257 8.932644 39 H 9.443100 7.357957 9.480465 5.016853 8.082110 40 H 7.133582 6.455942 7.577489 2.762963 5.631861 41 H 3.363282 5.287697 4.219977 3.180650 4.520108 42 H 3.383830 7.994838 4.832820 6.932984 6.050645 43 H 2.132291 8.009818 4.112014 6.554897 4.560611 44 H 2.795312 5.157571 2.687328 3.642207 2.566838 45 H 4.096933 4.596045 3.788574 2.556621 3.026873 46 H 4.243607 7.405492 6.247149 2.661316 3.059937 47 H 4.431359 8.590077 6.841766 3.892257 2.515895 48 H 3.072645 7.889563 5.747184 3.761495 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316746 0.000000 38 H 4.708935 2.456760 0.000000 39 H 6.282202 4.950987 4.296781 0.000000 40 H 4.743710 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821485 10.108642 7.363603 5.465881 42 H 11.090126 12.235579 13.915638 11.593413 9.509778 43 H 9.718459 11.143435 13.114956 11.547292 9.242484 44 H 6.059213 7.091819 9.038696 8.290246 6.108888 45 H 4.860869 5.513484 7.322399 6.659421 4.598348 46 H 5.801910 6.886818 8.469251 6.397769 4.060330 47 H 5.352688 6.962099 8.866989 7.550261 5.159956 48 H 6.692471 8.111259 9.929699 8.104861 5.718854 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967139 4.508150 0.000000 45 H 4.571873 7.185466 6.066512 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763550 4.408174 47 H 4.893987 6.873572 5.987126 4.914527 4.827106 48 H 3.557200 5.135108 4.549721 4.420179 4.743275 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776283176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000022 -0.000005 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2612 2494. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000197 -0.000000144 2 9 0.000000280 0.000000695 0.000000358 3 9 0.000000102 0.000000641 0.000000090 4 8 -0.000000010 0.000000019 0.000000036 5 7 0.000000222 0.000000012 0.000000479 6 7 0.000000220 -0.000000051 0.000000387 7 7 0.000000593 0.000000035 0.000000791 8 7 -0.000000131 -0.000000043 -0.000000126 9 7 -0.000000495 -0.000001452 -0.000000729 10 6 0.000000472 -0.000000590 0.000000453 11 6 0.000000448 -0.000000234 0.000000520 12 6 0.000000199 -0.000000041 0.000000319 13 6 0.000000093 0.000000528 0.000000020 14 6 -0.000000053 0.000000263 0.000000068 15 6 -0.000000139 0.000000582 -0.000000179 16 6 -0.000000199 0.000000248 -0.000000148 17 6 -0.000000225 -0.000000112 -0.000000227 18 6 -0.000000112 -0.000000213 -0.000000288 19 6 -0.000000448 -0.000001247 -0.000000646 20 6 -0.000000214 -0.000000515 -0.000000271 21 6 -0.000000206 -0.000000660 -0.000000358 22 6 -0.000000109 -0.000000993 -0.000000487 23 6 -0.000000480 -0.000000935 -0.000000530 24 6 -0.000000422 -0.000000809 -0.000000471 25 6 -0.000000241 -0.000000651 -0.000000393 26 6 0.000000099 0.000000444 0.000000201 27 6 0.000000059 0.000000472 0.000000130 28 6 0.000000076 0.000000639 0.000000327 29 6 0.000000225 0.000000893 0.000000252 30 6 0.000000277 0.000000882 0.000000373 31 6 0.000000251 0.000000651 0.000000444 32 1 0.000000397 -0.000000499 0.000000497 33 1 0.000000454 0.000000271 0.000000569 34 1 -0.000000018 -0.000000061 -0.000000098 35 1 0.000000007 0.000000513 0.000000082 36 1 -0.000000131 -0.000000218 -0.000000214 37 1 -0.000000200 -0.000000595 -0.000000261 38 1 -0.000000287 -0.000001060 -0.000000456 39 1 -0.000000428 -0.000000876 -0.000000584 40 1 -0.000000321 -0.000000414 -0.000000443 41 1 -0.000000006 0.000000317 -0.000000004 42 1 0.000000230 0.000001026 0.000000378 43 1 0.000000314 0.000001057 0.000000472 44 1 0.000000318 0.000000268 0.000000391 45 1 0.000000218 -0.000000036 0.000000238 46 1 -0.000000281 0.000000389 -0.000000339 47 1 -0.000000268 0.000000584 -0.000000317 48 1 -0.000000145 0.000000679 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000055 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 59 DE= 3.18D-12 DEPred=-2.97D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00259 0.00295 0.00368 0.00403 0.00792 Eigenvalues --- 0.00994 0.01087 0.01093 0.01551 0.01653 Eigenvalues --- 0.01823 0.01918 0.02013 0.02114 0.02125 Eigenvalues --- 0.02176 0.02191 0.02218 0.02223 0.02233 Eigenvalues --- 0.02237 0.02243 0.02258 0.02263 0.02274 Eigenvalues --- 0.02292 0.02300 0.02329 0.02349 0.02405 Eigenvalues --- 0.02507 0.02572 0.02758 0.03334 0.04458 Eigenvalues --- 0.04755 0.04963 0.05151 0.05436 0.05534 Eigenvalues --- 0.05612 0.06004 0.06673 0.06916 0.07246 Eigenvalues --- 0.07492 0.08469 0.08706 0.09565 0.12687 Eigenvalues --- 0.15102 0.15623 0.15812 0.15937 0.15985 Eigenvalues --- 0.16000 0.16003 0.16003 0.16010 0.16014 Eigenvalues --- 0.16037 0.16110 0.16217 0.17427 0.17835 Eigenvalues --- 0.18977 0.19308 0.21305 0.21970 0.22117 Eigenvalues --- 0.22713 0.23104 0.23338 0.23376 0.23749 Eigenvalues --- 0.24145 0.24586 0.24899 0.24972 0.25016 Eigenvalues --- 0.25098 0.25718 0.26044 0.26147 0.26900 Eigenvalues --- 0.28809 0.29594 0.29878 0.30330 0.31571 Eigenvalues --- 0.33266 0.33855 0.34117 0.34574 0.34705 Eigenvalues --- 0.34839 0.34946 0.35042 0.35492 0.35528 Eigenvalues --- 0.35571 0.35582 0.35601 0.35602 0.35753 Eigenvalues --- 0.35974 0.36066 0.36253 0.36354 0.37010 Eigenvalues --- 0.38373 0.40417 0.41142 0.42758 0.42973 Eigenvalues --- 0.43329 0.43720 0.46106 0.46247 0.46796 Eigenvalues --- 0.46948 0.47312 0.47647 0.47993 0.48529 Eigenvalues --- 0.48704 0.49069 0.50622 0.51498 0.52097 Eigenvalues --- 0.53019 0.53953 0.54336 0.56078 0.60047 Eigenvalues --- 0.64482 0.67298 1.30526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.52910970D-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: 0.59930 0.40070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.341290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976563 7.926996 6.670883 2 9 0 -1.997745 10.815110 2.821763 3 9 0 2.359725 9.388027 -0.061926 4 8 0 1.085622 8.421222 4.461225 5 7 0 1.126791 11.192971 5.092102 6 7 0 2.133705 10.914623 5.950859 7 7 0 2.715844 12.606082 4.574896 8 7 0 -0.490486 7.381939 6.489622 9 7 0 3.766034 4.254113 11.994225 10 6 0 3.058733 11.785195 5.601484 11 6 0 1.495601 12.200621 4.282504 12 6 0 -0.102795 10.427987 5.112375 13 6 0 -0.055573 9.191722 4.175585 14 6 0 -1.349486 8.336418 4.371343 15 6 0 -1.363234 7.113836 3.443053 16 6 0 -1.475577 7.878471 5.801367 17 6 0 -2.192684 7.231291 8.033128 18 6 0 -0.873241 7.015040 7.765429 19 6 0 2.984005 4.723234 11.281824 20 6 0 0.122009 6.432875 8.683172 21 6 0 -0.114177 6.374076 10.060767 22 6 0 0.817814 5.812351 10.915237 23 6 0 2.013698 5.303885 10.399550 24 6 0 2.264862 5.364960 9.026436 25 6 0 1.323799 5.925854 8.179846 26 6 0 0.065312 9.651160 2.725981 27 6 0 1.174689 9.300928 1.960732 28 6 0 1.276518 9.742004 0.653125 29 6 0 0.310454 10.530610 0.055142 30 6 0 -0.801523 10.887496 0.807246 31 6 0 -0.900503 10.445502 2.113013 32 1 0 4.012372 11.835250 6.107957 33 1 0 0.851220 12.602854 3.514234 34 1 0 0.925570 7.985639 5.320487 35 1 0 -2.207848 8.969402 4.137420 36 1 0 -2.742844 7.006179 8.933911 37 1 0 -1.027378 6.785420 10.475273 38 1 0 0.628362 5.772736 11.981483 39 1 0 3.192763 4.971186 8.628321 40 1 0 1.513406 5.968307 7.114598 41 1 0 1.952430 8.686492 2.392878 42 1 0 0.429432 10.854620 -0.971496 43 1 0 -1.592422 11.502745 0.395414 44 1 0 -0.928552 11.082703 4.834582 45 1 0 -0.245188 10.104475 6.142791 46 1 0 -0.478112 6.499644 3.616342 47 1 0 -2.251535 6.506147 3.627328 48 1 0 -1.372664 7.422610 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910704 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650613 4.233874 4.797597 0.000000 5 N 5.476920 3.880715 5.598389 2.842938 0.000000 6 N 5.963153 5.183631 6.207669 3.087805 1.352338 7 N 7.660973 5.338444 5.655335 4.492616 2.188487 8 N 2.551573 5.245158 7.420975 2.771032 4.369509 9 N 9.342947 12.664987 13.178981 9.016401 10.136698 10 C 7.242521 5.851144 6.189446 4.063210 2.083890 11 C 6.630872 4.031981 5.247043 3.805769 1.344183 12 C 4.116120 2.997933 5.823994 2.421454 1.448272 13 C 4.044531 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994220 5.875202 2.438241 3.848550 15 C 3.699047 3.806315 5.596181 2.956827 5.055584 16 C 1.735330 4.215987 7.167043 2.941139 4.273323 17 C 1.718774 6.327723 9.534455 4.992165 5.946718 18 C 2.540405 6.335998 8.794920 4.090508 5.348075 19 C 8.188605 11.554282 12.281315 7.987462 9.144365 20 C 3.985330 7.619282 9.498265 4.765177 6.046808 21 C 4.700652 8.699068 10.847719 6.081545 7.032025 22 C 6.073184 9.922665 11.647362 6.966505 7.934446 23 C 6.759170 10.192553 11.235766 6.770733 7.977276 24 C 6.291677 9.293649 9.939436 5.618941 7.123195 25 C 4.977414 7.977878 8.999255 4.484611 6.108641 26 C 5.271433 2.370688 3.620220 2.358994 3.017027 27 C 6.426983 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672498 29 C 7.832708 3.614266 2.349193 4.946107 5.145493 30 C 6.919365 2.344028 3.605184 4.795351 4.708684 31 C 5.605986 1.357526 4.059273 3.681915 3.680163 32 H 8.027238 6.925407 6.840146 4.788860 3.125869 33 H 6.817625 3.433970 5.039803 4.293924 2.133865 34 H 4.129607 4.774443 5.744029 0.976566 3.221743 35 H 2.845341 2.276342 6.218720 3.354444 4.120132 36 H 2.454348 7.240268 10.612940 6.055115 6.874794 37 H 4.424466 8.703805 11.370074 6.580987 7.283232 38 H 6.770435 10.780651 12.692976 7.986103 8.780144 39 H 7.115404 9.736988 9.783805 5.805815 7.448738 40 H 4.918655 7.365332 7.994575 3.638706 5.615788 41 H 6.570627 4.507643 2.585363 2.258270 3.774908 42 H 8.864409 4.503506 2.589255 5.988862 6.112938 43 H 7.354138 2.554271 4.505625 5.761816 5.435896 44 H 4.186268 2.294825 6.136813 3.358537 2.074345 45 H 3.532805 3.821738 6.767376 2.726181 2.042326 46 H 4.196405 4.643693 5.470441 2.617547 5.175026 47 H 3.436234 4.390956 6.571114 3.936941 5.960282 48 H 4.593217 3.475726 4.882338 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421712 0.000000 9 N 9.140523 11.220727 7.629018 0.000000 10 C 1.317434 1.358423 5.724893 9.903767 0.000000 11 C 2.200994 1.318668 5.660000 11.303649 2.087024 12 C 2.437582 3.602458 3.365341 10.022196 3.475126 13 C 3.303472 4.415660 2.969719 10.005788 4.296299 14 C 4.612444 5.899014 2.477098 10.046994 5.730594 15 C 5.741398 6.934314 3.180432 10.373521 6.784851 16 C 4.718844 6.436035 1.300248 8.886054 5.988523 17 C 6.051481 8.058622 2.302734 7.749851 7.363987 18 C 5.247965 7.370263 1.381593 6.857719 6.549614 19 C 8.214348 10.353458 6.488914 1.157220 9.063285 20 C 5.621257 7.855851 2.467294 5.384142 6.838748 21 C 6.523870 8.771641 3.729675 4.825820 7.696282 22 C 7.239461 9.484578 4.874559 3.504900 8.302562 23 C 7.161399 9.367053 5.086923 2.591465 8.131476 24 C 6.346270 8.511959 4.253889 3.506461 7.319832 25 C 5.523781 7.717441 2.875530 4.827910 6.632482 26 C 4.034158 4.378969 4.429816 11.345651 4.667247 27 C 4.409630 4.486987 5.192896 11.526334 4.793357 28 C 5.493249 5.065066 6.538876 12.842709 5.642444 29 C 6.183138 5.524641 7.208201 13.923977 6.315769 30 C 5.922251 5.433285 6.683941 13.784515 6.220302 31 C 4.914830 4.879235 5.358006 12.559785 5.444240 32 H 2.098004 2.150684 6.344555 9.601170 1.080948 33 H 3.229866 2.145189 6.157196 12.251851 3.146155 34 H 3.230465 5.010936 1.933014 8.156671 4.366459 35 H 5.091319 6.136739 3.316960 10.938491 6.148905 36 H 6.924974 8.953055 3.344976 7.700966 8.222065 37 H 6.892974 9.094298 4.065649 5.629523 8.089986 38 H 8.066814 10.291244 5.831114 3.485881 9.097293 39 H 6.604154 8.657329 4.894088 3.488859 7.457240 40 H 5.119092 7.208051 2.530718 5.641237 6.205943 41 H 4.201982 4.550515 4.944998 10.729445 4.595760 42 H 7.129316 6.249621 8.280944 14.926805 7.140256 43 H 6.715124 6.102998 7.438728 14.689729 6.986858 44 H 3.263701 3.958502 4.077586 10.951222 4.120688 45 H 2.520379 4.181392 2.755479 9.195429 3.746161 46 H 5.635920 6.957640 3.005717 9.656299 6.662365 47 H 6.638056 7.923505 3.472899 10.549301 7.743679 48 H 6.092830 6.951970 4.187352 11.338554 6.995830 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386893 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895166 3.919048 2.562067 1.535127 0.000000 16 C 5.460386 2.976453 2.526699 1.506845 2.481719 17 C 7.236356 4.808045 4.826093 3.916754 4.665894 18 C 6.680750 4.390955 4.277091 3.673237 4.351182 19 C 10.349741 8.951796 8.927769 8.921267 9.276842 20 C 7.383734 5.363027 5.287827 4.937676 5.488944 21 C 8.362316 6.396945 6.525177 6.143804 6.775066 22 C 9.233771 7.471601 7.589852 7.341025 7.892044 23 C 9.233181 7.660952 7.624625 7.539665 7.941816 24 C 8.356010 6.823483 6.599946 6.600225 6.884461 25 C 7.388605 5.631497 5.348146 5.240417 5.573926 26 C 3.311834 2.515273 1.525467 2.537206 2.998824 27 C 3.728516 3.582608 2.535950 3.621158 3.663564 28 C 4.389212 4.717837 3.805916 4.764106 4.653950 29 C 4.697244 5.075127 4.347948 5.118542 5.094459 30 C 4.367893 4.385602 3.844190 4.417132 4.637188 31 C 3.678103 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222114 6.633790 7.634828 33 H 1.080397 2.862559 3.591028 4.876497 5.919307 34 H 4.378175 2.658178 1.930824 2.489941 3.086005 35 H 4.917047 2.740301 2.164063 1.091867 2.153751 36 H 8.159793 5.769122 5.885549 4.952576 5.662546 37 H 8.604662 6.548574 6.813278 6.306133 7.047891 38 H 10.066979 8.330102 8.549226 8.270343 8.869599 39 H 8.604139 7.280060 6.942008 7.076629 7.227383 40 H 6.845641 5.148762 4.635720 4.618392 4.802867 41 H 4.016028 3.827848 2.732284 3.865168 3.817033 42 H 5.527473 6.121991 5.430737 6.168616 6.057670 43 H 5.013221 5.061997 4.689608 5.088483 5.348192 44 H 2.725994 1.089814 2.184532 2.816711 4.228144 45 H 3.299217 1.089354 2.176918 2.735604 4.181212 46 H 6.069633 4.220291 2.781829 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883325 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027594 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160094 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254608 5.764204 10.295906 6.771167 27 C 4.878296 7.245453 6.566110 10.540952 7.384109 28 C 6.127901 8.532495 7.914711 11.877408 8.761557 29 C 6.575930 8.988852 8.556219 12.919439 9.553526 30 C 5.869398 8.216845 7.963502 12.729696 9.095427 31 C 4.530376 6.859201 6.612005 11.484809 7.766189 32 H 6.772569 7.962753 7.060513 8.854785 7.138089 33 H 5.741494 7.651107 7.229805 11.268214 8.081975 34 H 2.451171 4.201306 3.186773 7.100562 3.790044 35 H 2.120158 4.265888 4.331645 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820896 2.742409 2.723920 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672083 3.401621 39 H 6.183638 5.870721 4.631880 2.673227 3.401334 40 H 3.782502 4.021682 2.686134 4.591149 2.147611 41 H 4.901217 7.149266 6.296227 9.786978 6.927989 42 H 7.639254 10.054216 9.631884 13.937848 10.623510 43 H 6.509481 8.771563 8.658743 13.616879 9.865587 44 H 3.391314 5.163535 5.013861 9.864983 6.126682 45 H 2.566228 3.952379 3.545704 8.111419 4.479846 46 H 2.769555 4.794066 4.199605 8.596599 5.102683 47 H 2.685484 4.465464 4.391189 9.443568 5.585753 48 H 3.436835 5.699222 5.407534 10.257534 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035582 9.075606 9.032091 7.931284 6.723566 27 C 8.708513 9.616688 9.375176 8.161157 7.077481 28 C 10.088641 10.998341 10.734669 9.499877 8.439003 29 C 10.842952 11.851626 11.714370 10.535073 9.393693 30 C 10.318482 11.425884 11.450523 10.366109 9.137293 31 C 8.964463 10.094445 10.178186 9.144772 7.885505 32 H 7.904273 8.342089 8.066672 7.309991 6.814845 33 H 9.087726 10.044246 10.101182 9.207055 8.159265 34 H 5.113556 6.003000 5.845742 4.732411 3.546440 35 H 6.797442 8.066002 8.394744 7.543183 6.170650 36 H 2.929036 4.246076 5.260285 5.270605 4.274728 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065244 8.692099 7.425246 6.442461 42 H 11.919799 12.917807 12.752304 11.552654 10.432627 43 H 11.041173 12.200676 12.309050 11.271450 10.010167 44 H 7.081482 8.234122 8.545200 7.775739 6.546523 45 H 5.411431 6.506039 6.802075 6.089234 4.906342 46 H 6.455915 7.444842 7.324676 6.170943 4.939807 47 H 6.780478 7.938253 8.093246 7.130954 5.817660 48 H 7.837404 8.942080 8.944607 7.837230 6.554298 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638022 5.628028 6.451493 7.214073 7.222836 33 H 3.154599 3.663430 4.068327 4.068408 3.605800 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308903 8.320947 9.602677 10.028798 9.212819 37 H 8.334144 9.147365 10.513035 11.153267 10.504703 38 H 10.051045 10.637765 12.021101 12.844300 12.372102 39 H 8.156024 8.202197 9.488754 10.616699 10.588969 40 H 5.909343 6.146822 7.486490 8.491032 8.327065 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913694 4.968198 4.034065 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649655 4.729933 5.436236 5.220044 47 H 4.008903 4.725183 5.635938 5.959916 5.408476 48 H 2.672601 3.194831 3.928988 4.239610 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482847 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996795 4.958503 0.000000 35 H 2.825994 7.126516 4.790431 3.490809 0.000000 36 H 7.857977 8.771482 8.579800 5.241511 5.210258 37 H 9.129057 8.365005 9.264326 5.641484 6.806736 38 H 11.025373 9.094168 10.880922 7.025249 8.932641 39 H 9.443103 7.357946 9.480457 5.016857 8.082112 40 H 7.133588 6.455941 7.577488 2.762971 5.631864 41 H 3.363282 5.287707 4.219952 3.180650 4.520109 42 H 3.383830 7.994857 4.832805 6.932984 6.050646 43 H 2.132291 8.009833 4.112015 6.554897 4.560613 44 H 2.795308 5.157571 2.687334 3.642208 2.566841 45 H 4.096931 4.596043 3.788577 2.556624 3.026869 46 H 4.243607 7.405490 6.247137 2.661319 3.059937 47 H 4.431360 8.590074 6.841762 3.892259 2.515895 48 H 3.072645 7.889566 5.747175 3.761497 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282198 4.950987 4.296781 0.000000 40 H 4.743705 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821476 10.108633 7.363605 5.465886 42 H 11.090127 12.235571 13.915631 11.593416 9.509783 43 H 9.718462 11.143428 13.114949 11.547295 9.242489 44 H 6.059225 7.091812 9.038690 8.290255 6.108901 45 H 4.860872 5.513470 7.322389 6.659432 4.598364 46 H 5.801907 6.886821 8.469254 6.397769 4.060328 47 H 5.352685 6.962104 8.866995 7.550259 5.159951 48 H 6.692469 8.111260 9.929701 8.104861 5.718853 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967134 4.508145 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490946 6.390439 6.053683 4.763552 4.408175 47 H 4.893985 6.873571 5.987127 4.914530 4.827105 48 H 3.557199 5.135108 4.549721 4.420179 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724398 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779949536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000013 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000218 -0.000000070 2 9 0.000000262 0.000000693 0.000000376 3 9 0.000000046 0.000000657 0.000000147 4 8 -0.000000025 0.000000068 -0.000000021 5 7 0.000000342 0.000000023 0.000000286 6 7 0.000000398 -0.000000377 0.000000463 7 7 0.000000304 -0.000000204 0.000000608 8 7 -0.000000108 -0.000000136 -0.000000140 9 7 -0.000000463 -0.000001494 -0.000000688 10 6 0.000000380 -0.000000355 0.000000521 11 6 0.000000536 0.000000216 0.000000608 12 6 0.000000181 0.000000013 0.000000305 13 6 0.000000124 0.000000275 0.000000145 14 6 -0.000000040 0.000000315 -0.000000011 15 6 -0.000000159 0.000000559 -0.000000203 16 6 -0.000000131 0.000000202 -0.000000080 17 6 -0.000000189 -0.000000076 -0.000000167 18 6 -0.000000141 -0.000000200 -0.000000354 19 6 -0.000000527 -0.000001180 -0.000000727 20 6 -0.000000240 -0.000000497 -0.000000274 21 6 -0.000000239 -0.000000670 -0.000000344 22 6 -0.000000220 -0.000000990 -0.000000475 23 6 -0.000000337 -0.000001022 -0.000000480 24 6 -0.000000366 -0.000000802 -0.000000448 25 6 -0.000000264 -0.000000581 -0.000000439 26 6 0.000000093 0.000000472 0.000000219 27 6 0.000000140 0.000000448 0.000000067 28 6 0.000000147 0.000000652 0.000000177 29 6 0.000000191 0.000000878 0.000000327 30 6 0.000000288 0.000000873 0.000000362 31 6 0.000000156 0.000000734 0.000000308 32 1 0.000000408 -0.000000551 0.000000509 33 1 0.000000491 0.000000234 0.000000695 34 1 -0.000000074 -0.000000046 -0.000000096 35 1 0.000000028 0.000000529 0.000000070 36 1 -0.000000145 -0.000000190 -0.000000222 37 1 -0.000000191 -0.000000645 -0.000000281 38 1 -0.000000307 -0.000001099 -0.000000451 39 1 -0.000000416 -0.000000842 -0.000000585 40 1 -0.000000303 -0.000000383 -0.000000425 41 1 0.000000007 0.000000302 0.000000028 42 1 0.000000243 0.000001017 0.000000386 43 1 0.000000332 0.000001038 0.000000496 44 1 0.000000297 0.000000268 0.000000403 45 1 0.000000199 -0.000000035 0.000000289 46 1 -0.000000257 0.000000392 -0.000000325 47 1 -0.000000259 0.000000603 -0.000000310 48 1 -0.000000147 0.000000697 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000030 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 60 DE= -5.46D-12 DEPred=-1.34D-11 R= 4.07D-01 Trust test= 4.07D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00292 0.00401 0.00428 0.00784 Eigenvalues --- 0.00979 0.01031 0.01098 0.01553 0.01654 Eigenvalues --- 0.01824 0.01913 0.02014 0.02115 0.02125 Eigenvalues --- 0.02176 0.02192 0.02219 0.02224 0.02232 Eigenvalues --- 0.02238 0.02243 0.02258 0.02263 0.02275 Eigenvalues --- 0.02292 0.02301 0.02328 0.02353 0.02433 Eigenvalues --- 0.02512 0.02564 0.02759 0.03324 0.04435 Eigenvalues --- 0.04764 0.04979 0.05156 0.05432 0.05530 Eigenvalues --- 0.05614 0.05998 0.06676 0.06914 0.07444 Eigenvalues --- 0.07820 0.08463 0.08662 0.09568 0.12735 Eigenvalues --- 0.15117 0.15327 0.15827 0.15939 0.15984 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16014 Eigenvalues --- 0.16037 0.16092 0.16224 0.17464 0.17905 Eigenvalues --- 0.19017 0.19328 0.21324 0.21801 0.22023 Eigenvalues --- 0.22694 0.23088 0.23319 0.23378 0.23746 Eigenvalues --- 0.24148 0.24592 0.24889 0.24980 0.25029 Eigenvalues --- 0.25115 0.25739 0.26072 0.26228 0.26615 Eigenvalues --- 0.28762 0.29585 0.29892 0.30323 0.31757 Eigenvalues --- 0.33268 0.33809 0.34127 0.34575 0.34703 Eigenvalues --- 0.34878 0.34931 0.35037 0.35486 0.35510 Eigenvalues --- 0.35548 0.35572 0.35596 0.35603 0.35735 Eigenvalues --- 0.35956 0.36032 0.36232 0.36346 0.36547 Eigenvalues --- 0.38346 0.40331 0.41032 0.42679 0.43000 Eigenvalues --- 0.43213 0.43681 0.45935 0.46129 0.46836 Eigenvalues --- 0.46964 0.47301 0.47545 0.47967 0.48381 Eigenvalues --- 0.48647 0.49011 0.50166 0.51506 0.52093 Eigenvalues --- 0.53019 0.53841 0.54026 0.56105 0.59914 Eigenvalues --- 0.64615 0.67391 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.35109094D-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= 2.49231463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85572 -0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 -0.00000 0.00000 0.00000 0.00000 2.14052 A41 2.15916 0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 -0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 -0.00000 0.00000 0.00000 0.00000 1.25574 D6 -0.85315 0.00000 0.00000 0.00000 0.00000 -0.85315 D7 -2.95112 0.00000 0.00000 0.00000 0.00000 -2.95112 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 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0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.284972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927019 6.670892 2 9 0 -1.997742 10.815105 2.821762 3 9 0 2.359729 9.388024 -0.061925 4 8 0 1.085627 8.421222 4.461228 5 7 0 1.126788 11.192982 5.092094 6 7 0 2.133718 10.914633 5.950833 7 7 0 2.715822 12.606111 4.574879 8 7 0 -0.490484 7.381938 6.489625 9 7 0 3.766020 4.254080 11.994222 10 6 0 3.058733 11.785215 5.601454 11 6 0 1.495578 12.200643 4.282502 12 6 0 -0.102792 10.427988 5.112375 13 6 0 -0.055568 9.191722 4.175587 14 6 0 -1.349481 8.336418 4.371346 15 6 0 -1.363225 7.113833 3.443061 16 6 0 -1.475573 7.878477 5.801372 17 6 0 -2.192679 7.231311 8.033137 18 6 0 -0.873239 7.015046 7.765435 19 6 0 2.983994 4.723208 11.281824 20 6 0 0.122008 6.432874 8.683177 21 6 0 -0.114183 6.374062 10.060770 22 6 0 0.817804 5.812329 10.915238 23 6 0 2.013690 5.303868 10.399551 24 6 0 2.264859 5.364956 9.026439 25 6 0 1.323799 5.925857 8.179851 26 6 0 0.065317 9.651158 2.725982 27 6 0 1.174695 9.300927 1.960734 28 6 0 1.276521 9.742000 0.653126 29 6 0 0.310456 10.530603 0.055141 30 6 0 -0.801521 10.887489 0.807244 31 6 0 -0.900499 10.445497 2.113013 32 1 0 4.012379 11.835273 6.107912 33 1 0 0.851183 12.602881 3.514245 34 1 0 0.925575 7.985639 5.320490 35 1 0 -2.207843 8.969401 4.137420 36 1 0 -2.742839 7.006207 8.933922 37 1 0 -1.027386 6.785401 10.475276 38 1 0 0.628348 5.772704 11.981483 39 1 0 3.192762 4.971185 8.628324 40 1 0 1.513411 5.968320 7.114603 41 1 0 1.952437 8.686494 2.392881 42 1 0 0.429433 10.854611 -0.971498 43 1 0 -1.592422 11.502735 0.395412 44 1 0 -0.928554 11.082698 4.834584 45 1 0 -0.245177 10.104478 6.142792 46 1 0 -0.478104 6.499642 3.616354 47 1 0 -2.251526 6.506144 3.627336 48 1 0 -1.372654 7.422602 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797599 0.000000 5 N 5.476911 3.880707 5.598386 2.842945 0.000000 6 N 5.963155 5.183623 6.207646 3.087801 1.352338 7 N 7.660962 5.338428 5.655337 4.492632 2.188486 8 N 2.551573 5.245158 7.420978 2.771035 4.369522 9 N 9.342947 12.664992 13.178988 9.016406 10.136729 10 C 7.242519 5.851131 6.189425 4.063214 2.083890 11 C 6.630856 4.031968 5.247059 3.805789 1.344183 12 C 4.116108 2.997933 5.823995 2.421455 1.448273 13 C 4.044527 2.870584 4.881465 1.406267 2.498598 14 C 2.846558 2.994218 5.875202 2.438241 3.848551 15 C 3.699054 3.806316 5.596183 2.956824 5.055584 16 C 1.735331 4.215984 7.167044 2.941140 4.273325 17 C 1.718774 6.327717 9.534456 4.992165 5.946716 18 C 2.540405 6.335996 8.794922 4.090510 5.348084 19 C 8.188605 11.554287 12.281321 7.987467 9.144394 20 C 3.985330 7.619283 9.498269 4.765180 6.046825 21 C 4.700652 8.699074 10.847726 6.081552 7.032051 22 C 6.073183 9.922672 11.647370 6.966513 7.934475 23 C 6.759170 10.192557 11.235771 6.770737 7.977303 24 C 6.291677 9.293649 9.939438 5.618942 7.123213 25 C 4.977415 7.977875 8.999256 4.484610 6.108654 26 C 5.271429 2.370688 3.620220 2.358994 3.017023 27 C 6.426982 3.619180 2.345856 2.652222 3.658905 28 C 7.589225 4.071283 1.345338 4.035162 4.672494 29 C 7.832705 3.614266 2.349193 4.946107 5.145487 30 C 6.919359 2.344028 3.605184 4.795351 4.708676 31 C 5.605979 1.357526 4.059273 3.681915 3.680156 32 H 8.027242 6.925394 6.840115 4.788861 3.125870 33 H 6.817601 3.433955 5.039842 4.293950 2.133865 34 H 4.129606 4.774443 5.744029 0.976566 3.221754 35 H 2.845340 2.276339 6.218718 3.354444 4.120131 36 H 2.454348 7.240260 10.612941 6.055115 6.874790 37 H 4.424465 8.703814 11.370084 6.580997 7.283261 38 H 6.770434 10.780660 12.692986 7.986112 8.780178 39 H 7.115405 9.736986 9.783805 5.805813 7.448753 40 H 4.918657 7.365324 7.994572 3.638699 5.615791 41 H 6.570629 4.507643 2.585363 2.258271 3.774908 42 H 8.864405 4.503506 2.589255 5.988863 6.112932 43 H 7.354130 2.554271 4.505625 5.761816 5.435888 44 H 4.186246 2.294825 6.136817 3.358538 2.074344 45 H 3.532796 3.821742 6.767374 2.726179 2.042327 46 H 4.196412 4.643694 5.470446 2.617544 5.175029 47 H 3.436246 4.390957 6.571115 3.936939 5.960283 48 H 4.593224 3.475729 4.882338 3.362090 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433584 6.421731 0.000000 9 N 9.140565 11.220783 7.629018 0.000000 10 C 1.317434 1.358423 5.724914 9.903825 0.000000 11 C 2.200994 1.318668 5.660014 11.303690 2.087024 12 C 2.437583 3.602458 3.365345 10.022209 3.475126 13 C 3.303466 4.415663 2.969722 10.005794 4.296297 14 C 4.612444 5.899016 2.477098 10.046993 5.730595 15 C 5.741394 6.934317 3.180426 10.373510 6.784850 16 C 4.718852 6.436039 1.300247 8.886054 5.988531 17 C 6.051492 8.058623 2.302734 7.749852 7.363997 18 C 5.247984 7.370278 1.381593 6.857719 6.549635 19 C 8.214388 10.353510 6.488914 1.157220 9.063340 20 C 5.621285 7.855879 2.467294 5.384142 6.838781 21 C 6.523911 8.771679 3.729677 4.825820 7.696328 22 C 7.239506 9.484624 4.874560 3.504900 8.302616 23 C 7.161437 9.367099 5.086923 2.591465 8.131526 24 C 6.346295 8.511996 4.253888 3.506461 7.319870 25 C 5.523800 7.717469 2.875528 4.827910 6.632511 26 C 4.034143 4.378966 4.429818 11.345657 4.667234 27 C 4.409610 4.486989 5.192899 11.526340 4.793342 28 C 5.493228 5.065063 6.538878 12.842715 5.642424 29 C 6.183118 5.524631 7.208203 13.923984 6.315747 30 C 5.922235 5.433271 6.683942 13.784521 6.220282 31 C 4.914816 4.879223 5.358007 12.559790 5.444224 32 H 2.098004 2.150684 6.344579 9.601241 1.080948 33 H 3.229866 2.145188 6.157207 12.251888 3.146155 34 H 3.230471 5.010956 1.933017 8.156676 4.366473 35 H 5.091320 6.136734 3.316961 10.938493 6.148904 36 H 6.924985 8.953053 3.344976 7.700967 8.222074 37 H 6.893020 9.094336 4.065653 5.629523 8.090034 38 H 8.066865 10.291296 5.831116 3.485881 9.097353 39 H 6.604173 8.657365 4.894085 3.488859 7.457272 40 H 5.119097 7.208069 2.530713 5.641236 6.205958 41 H 4.201963 4.550524 4.945002 10.729452 4.595749 42 H 7.129295 6.249610 8.280946 14.926812 7.140233 43 H 6.715109 6.102979 7.438728 14.689735 6.986838 44 H 3.263704 3.958498 4.077584 10.951231 4.120688 45 H 2.520385 4.181392 2.755484 9.195439 3.746164 46 H 5.635916 6.957650 3.005710 9.656284 6.662366 47 H 6.638055 7.923508 3.472892 10.549286 7.743680 48 H 6.092822 6.951971 4.187347 11.338542 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527010 0.000000 13 C 3.386900 1.551823 0.000000 14 C 4.799426 2.545196 1.563355 0.000000 15 C 5.895172 3.919047 2.562067 1.535127 0.000000 16 C 5.460387 2.976450 2.526699 1.506845 2.481719 17 C 7.236350 4.808038 4.826091 3.916753 4.665897 18 C 6.680758 4.390955 4.277091 3.673236 4.351179 19 C 10.349779 8.951808 8.927775 8.921266 9.276831 20 C 7.383753 5.363031 5.287830 4.937676 5.488937 21 C 8.362342 6.396957 6.525184 6.143805 6.775060 22 C 9.233803 7.471615 7.589860 7.341026 7.892036 23 C 9.233214 7.660962 7.624629 7.539664 7.941806 24 C 8.356037 6.823487 6.599946 6.600222 6.884452 25 C 7.388625 5.631497 5.348145 5.240414 5.573918 26 C 3.311839 2.515273 1.525467 2.537206 2.998825 27 C 3.728529 3.582608 2.535951 3.621159 3.663566 28 C 4.389223 4.717837 3.805916 4.764106 4.653951 29 C 4.697247 5.075128 4.347948 5.118541 5.094461 30 C 4.367888 4.385603 3.844190 4.417131 4.637189 31 C 3.678098 3.103677 2.557356 3.122478 3.617061 32 H 3.130480 4.461634 5.222110 6.633792 7.634825 33 H 1.080397 2.862558 3.591040 4.876499 5.919317 34 H 4.378194 2.658180 1.930824 2.489939 3.085999 35 H 4.917042 2.740302 2.164064 1.091867 2.153751 36 H 8.159783 5.769113 5.885547 4.952576 5.662550 37 H 8.604688 6.548590 6.813289 6.306137 7.047887 38 H 10.067015 8.330119 8.549236 8.270346 8.869590 39 H 8.604166 7.280060 6.942006 7.076625 7.227372 40 H 6.845653 5.148754 4.635713 4.618386 4.802859 41 H 4.016047 3.827848 2.732285 3.865170 3.817036 42 H 5.527475 6.121991 5.430737 6.168615 6.057671 43 H 5.013211 5.061998 4.689608 5.088481 5.348192 44 H 2.725988 1.089814 2.184530 2.816705 4.228140 45 H 3.299215 1.089354 2.176918 2.735607 4.181212 46 H 6.069645 4.220289 2.781829 2.168653 1.091192 47 H 6.848164 4.712034 3.512142 2.171897 1.091935 48 H 5.883331 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700506 0.000000 20 C 3.598171 2.533344 1.473666 4.226924 0.000000 21 C 4.717957 3.027593 2.501118 3.716852 1.398931 22 C 5.973288 4.402616 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266271 1.434245 2.792679 24 C 5.541631 4.933516 3.763056 2.452704 2.418696 25 C 4.160093 3.753846 2.486977 3.718178 1.398108 26 C 3.869724 6.254606 5.764204 10.295912 6.771169 27 C 4.878297 7.245453 6.566112 10.540958 7.384112 28 C 6.127901 8.532495 7.914713 11.877413 8.761560 29 C 6.575929 8.988851 8.556220 12.919445 9.553528 30 C 5.869396 8.216841 7.963502 12.729701 9.095428 31 C 4.530374 6.859197 6.612004 11.484815 7.766190 32 H 6.772579 7.962770 7.060540 8.854852 7.138130 33 H 5.741492 7.651094 7.229808 11.268247 8.081988 34 H 2.451172 4.201306 3.186775 7.100566 3.790048 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597071 2.932394 37 H 4.820899 2.742405 2.723920 4.581957 2.158009 38 H 6.859631 5.067067 4.644700 2.672083 3.401621 39 H 6.183636 5.870724 4.631880 2.673226 3.401334 40 H 3.782499 4.021685 2.686134 4.591149 2.147611 41 H 4.901220 7.149268 6.296230 9.786984 6.927994 42 H 7.639253 10.054214 9.631884 13.937854 10.623512 43 H 6.509478 8.771557 8.658742 13.616884 9.865587 44 H 3.391304 5.163520 5.013854 9.864991 6.126680 45 H 2.566228 3.952373 3.545704 8.111428 4.479850 46 H 2.769555 4.794068 4.199601 8.596585 5.102675 47 H 2.685485 4.465469 4.391186 9.443554 5.585746 48 H 3.436835 5.699224 5.407532 10.257523 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035589 9.075613 9.032096 7.931284 6.723565 27 C 8.708520 9.616695 9.375182 8.161159 7.077481 28 C 10.088648 10.998349 10.734674 9.499879 8.439003 29 C 10.842959 11.851633 11.714375 10.535074 9.393692 30 C 10.318488 11.425891 11.450528 10.366109 9.137292 31 C 8.964469 10.094452 10.178190 9.144772 7.885503 32 H 7.904329 8.342154 8.066732 7.310036 6.814880 33 H 9.087744 10.044271 10.101210 9.207079 8.159282 34 H 5.113563 6.003007 5.845747 4.732412 3.546439 35 H 6.797446 8.066006 8.394746 7.543182 6.170648 36 H 2.929032 4.246073 5.260285 5.270608 4.274731 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271323 9.065252 8.692105 7.425249 6.442462 42 H 11.919806 12.917814 12.752309 11.552655 10.432626 43 H 11.041179 12.200682 12.309054 11.271450 10.010165 44 H 7.081488 8.234130 8.545205 7.775739 6.546519 45 H 5.411443 6.506052 6.802083 6.089234 4.906340 46 H 6.455905 7.444830 7.324663 6.170930 4.939797 47 H 6.780468 7.938242 8.093234 7.130944 5.817652 48 H 7.837399 8.942072 8.944597 7.837220 6.554289 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638006 5.628006 6.451465 7.214045 7.222811 33 H 3.154617 3.663463 4.068360 4.068430 3.605808 34 H 3.200854 3.616629 4.999225 5.880401 5.636752 35 H 2.761196 4.036017 4.987786 5.044223 4.092294 36 H 7.308900 8.320947 9.602677 10.028795 9.212815 37 H 8.334154 9.147375 10.513044 11.153277 10.504712 38 H 10.051055 10.637775 12.021111 12.844309 12.372112 39 H 8.156022 8.202196 9.488753 10.616698 10.588967 40 H 5.909337 6.146818 7.486485 8.491027 8.327059 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735560 3.982133 4.913697 4.968203 4.034069 45 H 3.460708 4.489025 5.708186 6.127790 5.421318 46 H 3.319656 3.649659 4.729938 5.436240 5.220047 47 H 4.008904 4.725184 5.635939 5.959916 5.408476 48 H 2.672602 3.194831 3.928988 4.239611 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482829 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996807 4.958525 0.000000 35 H 2.825992 7.126516 4.790424 3.490809 0.000000 36 H 7.857972 8.771498 8.579781 5.241511 5.210258 37 H 9.129066 8.365065 9.264342 5.641494 6.806743 38 H 11.025382 9.094242 10.880950 7.025258 8.932646 39 H 9.443101 7.357985 9.480483 5.016855 8.082109 40 H 7.133581 6.455959 7.577501 2.762964 5.631859 41 H 3.363282 5.287687 4.219989 3.180651 4.520109 42 H 3.383830 7.994826 4.832827 6.932984 6.050643 43 H 2.132291 8.009809 4.112013 6.554897 4.560609 44 H 2.795311 5.157572 2.687324 3.642207 2.566836 45 H 4.096933 4.596048 3.788572 2.556623 3.026875 46 H 4.243609 7.405488 6.247155 2.661312 3.059937 47 H 4.431360 8.590075 6.841768 3.892255 2.515895 48 H 3.072648 7.889557 5.747188 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316745 0.000000 38 H 4.708934 2.456760 0.000000 39 H 6.282203 4.950987 4.296781 0.000000 40 H 4.743711 4.291549 4.950567 2.471002 0.000000 41 H 8.225218 8.821486 10.108643 7.363605 5.465883 42 H 11.090125 12.235581 13.915640 11.593414 9.509778 43 H 9.718456 11.143436 13.114958 11.547293 9.242482 44 H 6.059206 7.091822 9.038702 8.290253 6.108890 45 H 4.860864 5.513487 7.322405 6.659429 4.598353 46 H 5.801911 6.886813 8.469242 6.397756 4.060318 47 H 5.352691 6.962096 8.866982 7.550249 5.159945 48 H 6.692473 8.111258 9.929694 8.104850 5.718844 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967139 4.508149 0.000000 45 H 4.571873 7.185466 6.066512 1.770685 0.000000 46 H 3.490950 6.390443 6.053685 4.763549 4.408173 47 H 4.893988 6.873571 5.987126 4.914525 4.827107 48 H 3.557199 5.135109 4.549723 4.420178 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776056313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000024 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2941 2765. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2849 2394. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000123 -0.000000181 2 9 0.000000183 0.000000754 0.000000389 3 9 -0.000000036 0.000000671 0.000000213 4 8 -0.000000098 0.000000224 -0.000000080 5 7 0.000000491 -0.000000266 0.000000633 6 7 -0.000000113 -0.000000046 0.000000295 7 7 0.000000581 -0.000000084 0.000000648 8 7 0.000000053 -0.000000027 -0.000000086 9 7 -0.000000424 -0.000001454 -0.000000650 10 6 0.000000504 -0.000000361 0.000000545 11 6 0.000000459 -0.000000086 0.000000388 12 6 0.000000254 0.000000448 0.000000423 13 6 0.000000141 0.000000031 0.000000097 14 6 -0.000000098 0.000000484 -0.000000057 15 6 -0.000000177 0.000000410 -0.000000281 16 6 -0.000000317 0.000000259 -0.000000133 17 6 -0.000000095 -0.000000212 -0.000000170 18 6 -0.000000209 -0.000000199 -0.000000245 19 6 -0.000000405 -0.000001294 -0.000000624 20 6 -0.000000229 -0.000000526 -0.000000362 21 6 -0.000000236 -0.000000666 -0.000000262 22 6 -0.000000419 -0.000000819 -0.000000341 23 6 -0.000000325 -0.000000992 -0.000000588 24 6 -0.000000300 -0.000000885 -0.000000598 25 6 -0.000000381 -0.000000568 -0.000000442 26 6 0.000000202 0.000000436 0.000000140 27 6 -0.000000141 0.000000507 0.000000284 28 6 0.000000350 0.000000621 -0.000000040 29 6 0.000000171 0.000000855 0.000000435 30 6 0.000000150 0.000000925 0.000000453 31 6 0.000000364 0.000000623 0.000000223 32 1 0.000000399 -0.000000547 0.000000552 33 1 0.000000498 0.000000190 0.000000603 34 1 -0.000000067 -0.000000039 -0.000000092 35 1 0.000000095 0.000000459 0.000000126 36 1 -0.000000178 -0.000000198 -0.000000249 37 1 -0.000000144 -0.000000611 -0.000000293 38 1 -0.000000264 -0.000001045 -0.000000441 39 1 -0.000000419 -0.000000877 -0.000000589 40 1 -0.000000320 -0.000000455 -0.000000413 41 1 0.000000021 0.000000260 0.000000032 42 1 0.000000267 0.000001034 0.000000339 43 1 0.000000359 0.000001059 0.000000476 44 1 0.000000342 0.000000219 0.000000500 45 1 0.000000202 -0.000000094 0.000000180 46 1 -0.000000264 0.000000399 -0.000000315 47 1 -0.000000246 0.000000630 -0.000000311 48 1 -0.000000164 0.000000728 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001454 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000088 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 61 DE= 3.23D-11 DEPred=-6.28D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00273 0.00317 0.00383 0.00456 0.00788 Eigenvalues --- 0.00992 0.01069 0.01173 0.01536 0.01652 Eigenvalues --- 0.01824 0.01914 0.01980 0.02120 0.02126 Eigenvalues --- 0.02176 0.02191 0.02222 0.02224 0.02232 Eigenvalues --- 0.02237 0.02242 0.02257 0.02263 0.02273 Eigenvalues --- 0.02294 0.02299 0.02330 0.02351 0.02418 Eigenvalues --- 0.02503 0.02569 0.02794 0.03320 0.04447 Eigenvalues --- 0.04704 0.04952 0.05135 0.05404 0.05519 Eigenvalues --- 0.05608 0.05979 0.06660 0.06896 0.07241 Eigenvalues --- 0.07459 0.08464 0.08707 0.09530 0.12562 Eigenvalues --- 0.14801 0.15441 0.15817 0.15933 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16012 Eigenvalues --- 0.16038 0.16091 0.16228 0.17422 0.17841 Eigenvalues --- 0.18888 0.19254 0.21066 0.21954 0.22066 Eigenvalues --- 0.22612 0.23081 0.23313 0.23415 0.23759 Eigenvalues --- 0.24126 0.24567 0.24825 0.24969 0.25024 Eigenvalues --- 0.25145 0.25729 0.25958 0.26057 0.26960 Eigenvalues --- 0.28677 0.29563 0.29854 0.30339 0.31684 Eigenvalues --- 0.33304 0.33777 0.34045 0.34576 0.34685 Eigenvalues --- 0.34850 0.34967 0.35023 0.35442 0.35512 Eigenvalues --- 0.35558 0.35571 0.35594 0.35606 0.35711 Eigenvalues --- 0.35942 0.36043 0.36241 0.36250 0.36470 Eigenvalues --- 0.38361 0.40518 0.41028 0.42722 0.42993 Eigenvalues --- 0.43272 0.43702 0.46067 0.46136 0.46775 Eigenvalues --- 0.46857 0.47309 0.47619 0.47988 0.48282 Eigenvalues --- 0.48641 0.49014 0.50271 0.51513 0.52317 Eigenvalues --- 0.53057 0.53765 0.54041 0.56197 0.59916 Eigenvalues --- 0.64538 0.67321 1.30256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.77349404D-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= 2.73442230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04270 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.968838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927018 6.670891 2 9 0 -1.997758 10.815089 2.821747 3 9 0 2.359745 9.388046 -0.061911 4 8 0 1.085625 8.421243 4.461238 5 7 0 1.126764 11.192987 5.092113 6 7 0 2.133658 10.914656 5.950901 7 7 0 2.715836 12.606076 4.574907 8 7 0 -0.490485 7.381933 6.489617 9 7 0 3.766036 4.254078 11.994199 10 6 0 3.058697 11.785215 5.601526 11 6 0 1.495598 12.200614 4.282498 12 6 0 -0.102819 10.427999 5.112369 13 6 0 -0.055576 9.191730 4.175587 14 6 0 -1.349482 8.336413 4.371340 15 6 0 -1.363211 7.113828 3.443057 16 6 0 -1.475575 7.878471 5.801366 17 6 0 -2.192675 7.231313 8.033135 18 6 0 -0.873236 7.015047 7.765429 19 6 0 2.984006 4.723206 11.281805 20 6 0 0.122013 6.432874 8.683168 21 6 0 -0.114139 6.374135 10.060770 22 6 0 0.817851 5.812402 10.915236 23 6 0 2.013700 5.303867 10.399536 24 6 0 2.264830 5.364882 9.026413 25 6 0 1.323769 5.925786 8.179828 26 6 0 0.065313 9.651162 2.725981 27 6 0 1.174699 9.300940 1.960741 28 6 0 1.276529 9.742013 0.653133 29 6 0 0.310462 10.530607 0.055141 30 6 0 -0.801523 10.887483 0.807237 31 6 0 -0.900507 10.445491 2.113006 32 1 0 4.012325 11.835281 6.108019 33 1 0 0.851238 12.602831 3.514202 34 1 0 0.925571 7.985654 5.320497 35 1 0 -2.207849 8.969388 4.137410 36 1 0 -2.742830 7.006209 8.933923 37 1 0 -1.027312 6.785534 10.475285 38 1 0 0.628426 5.772834 11.981488 39 1 0 3.192705 4.971054 8.628288 40 1 0 1.513349 5.968195 7.114573 41 1 0 1.952445 8.686515 2.392893 42 1 0 0.429442 10.854615 -0.971497 43 1 0 -1.592428 11.502721 0.395399 44 1 0 -0.928574 11.082709 4.834557 45 1 0 -0.245227 10.104494 6.142785 46 1 0 -0.478084 6.499646 3.616353 47 1 0 -2.251506 6.506130 3.627329 48 1 0 -1.372638 7.422596 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416619 0.000000 4 O 4.650606 4.233873 4.797600 0.000000 5 N 5.476890 3.880722 5.598395 2.842932 0.000000 6 N 5.963107 5.183639 6.207701 3.087811 1.352339 7 N 7.660943 5.338461 5.655316 4.492587 2.188486 8 N 2.551573 5.245160 7.420972 2.771030 4.369513 9 N 9.342946 12.664994 13.178963 9.016394 10.136716 10 C 7.242478 5.851158 6.189464 4.063198 2.083890 11 C 6.630851 4.031997 5.247016 3.805742 1.344182 12 C 4.116097 2.997929 5.823994 2.421454 1.448273 13 C 4.044522 2.870583 4.881465 1.406267 2.498596 14 C 2.846560 2.994217 5.875204 2.438242 3.848549 15 C 3.699064 3.806312 5.596183 2.956827 5.055582 16 C 1.735331 4.215985 7.167043 2.941137 4.273316 17 C 1.718774 6.327718 9.534453 4.992157 5.946692 18 C 2.540405 6.335997 8.794915 4.090501 5.348065 19 C 8.188604 11.554289 12.281300 7.987456 9.144381 20 C 3.985330 7.619285 9.498257 4.765171 6.046807 21 C 4.700655 8.699055 10.847693 6.081517 7.031979 22 C 6.073186 9.922656 11.647335 6.966480 7.934411 23 C 6.759169 10.192558 11.235752 6.770726 7.977288 24 C 6.291673 9.293669 9.939441 5.618958 7.123252 25 C 4.977410 7.977898 8.999264 4.484632 6.108699 26 C 5.271427 2.370687 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652223 3.658912 28 C 7.589225 4.071282 1.345339 4.035163 4.672505 29 C 7.832707 3.614266 2.349193 4.946108 5.145502 30 C 6.919361 2.344028 3.605183 4.795351 4.708693 31 C 5.605979 1.357526 4.059273 3.681915 3.680171 32 H 8.027191 6.925422 6.840176 4.788853 3.125870 33 H 6.817618 3.433990 5.039744 4.293890 2.133865 34 H 4.129599 4.774443 5.744030 0.976566 3.221742 35 H 2.845341 2.276339 6.218721 3.354445 4.120133 36 H 2.454350 7.240263 10.612938 6.055106 6.874764 37 H 4.424472 8.703776 11.370036 6.580943 7.283147 38 H 6.770439 10.780633 12.692938 7.986067 8.780085 39 H 7.115399 9.737020 9.783823 5.805850 7.448832 40 H 4.918647 7.365366 7.994603 3.638760 5.615892 41 H 6.570627 4.507643 2.585363 2.258273 3.774910 42 H 8.864408 4.503506 2.589255 5.988864 6.112948 43 H 7.354132 2.554270 4.505625 5.761816 5.435906 44 H 4.186256 2.294816 6.136801 3.358537 2.074346 45 H 3.532768 3.821728 6.767380 2.726188 2.042325 46 H 4.196421 4.643690 5.470443 2.617547 5.175023 47 H 3.436261 4.390955 6.571116 3.936942 5.960280 48 H 4.593233 3.475725 4.882340 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421704 0.000000 9 N 9.140537 11.220726 7.629015 0.000000 10 C 1.317434 1.358423 5.724883 9.903768 0.000000 11 C 2.200994 1.318668 5.659998 11.303656 2.087024 12 C 2.437581 3.602458 3.365354 10.022221 3.475125 13 C 3.303477 4.415648 2.969722 10.005790 4.296296 14 C 4.612441 5.899006 2.477096 10.046988 5.730588 15 C 5.741400 6.934299 3.180419 10.373494 6.784845 16 C 4.718829 6.436022 1.300247 8.886051 5.988506 17 C 6.051436 8.058592 2.302734 7.749851 7.363943 18 C 5.247940 7.370243 1.381593 6.857718 6.549586 19 C 8.214358 10.353455 6.488912 1.157220 9.063284 20 C 5.621243 7.855836 2.467293 5.384141 6.838727 21 C 6.523799 8.771576 3.729669 4.825821 7.696203 22 C 7.239404 9.484521 4.874553 3.504901 8.302494 23 C 7.161403 9.367046 5.086921 2.591465 8.131469 24 C 6.346335 8.512003 4.253891 3.506460 7.319887 25 C 5.523845 7.717486 2.875534 4.827909 6.632536 26 C 4.034176 4.378963 4.429815 11.345648 4.667257 27 C 4.409655 4.486970 5.192894 11.526324 4.793369 28 C 5.493278 5.065054 6.538873 12.842696 5.642463 29 C 6.183165 5.524644 7.208200 13.923969 6.315792 30 C 5.922272 5.433297 6.683941 13.784512 6.220324 31 C 4.914846 4.879244 5.358006 12.559785 5.444256 32 H 2.098005 2.150684 6.344542 9.601168 1.080948 33 H 3.229866 2.145188 6.157198 12.251860 3.146155 34 H 3.230470 5.010914 1.933012 8.156666 4.366448 35 H 5.091317 6.136740 3.316961 10.938491 6.148904 36 H 6.924921 8.953020 3.344975 7.700964 8.222012 37 H 6.892854 9.094192 4.065639 5.629525 8.089858 38 H 8.066725 10.291158 5.831107 3.485882 9.097190 39 H 6.604270 8.657417 4.894092 3.488857 7.457348 40 H 5.119218 7.208144 2.530727 5.641237 6.206056 41 H 4.202008 4.550485 4.944996 10.729431 4.595766 42 H 7.129344 6.249625 8.280943 14.926796 7.140282 43 H 6.715143 6.103017 7.438728 14.689729 6.986882 44 H 3.263699 3.958508 4.077608 10.951257 4.120689 45 H 2.520373 4.181394 2.755500 9.195469 3.746158 46 H 5.635923 6.957618 3.005700 9.656264 6.662355 47 H 6.638054 7.923493 3.472884 10.549269 7.743672 48 H 6.092839 6.951960 4.187341 11.338526 6.995831 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386879 1.551823 0.000000 14 C 4.799419 2.545196 1.563355 0.000000 15 C 5.895154 3.919046 2.562067 1.535127 0.000000 16 C 5.460379 2.976452 2.526698 1.506845 2.481718 17 C 7.236337 4.808032 4.826086 3.916754 4.665902 18 C 6.680739 4.390957 4.277088 3.673235 4.351176 19 C 10.349747 8.951820 8.927771 8.921261 9.276818 20 C 7.383729 5.363038 5.287827 4.937673 5.488931 21 C 8.362268 6.396922 6.525156 6.143795 6.775062 22 C 9.233731 7.471588 7.589836 7.341017 7.892034 23 C 9.233184 7.660973 7.624626 7.539659 7.941794 24 C 8.356056 6.823536 6.599967 6.600223 6.884429 25 C 7.388651 5.631552 5.348171 5.240417 5.573895 26 C 3.311822 2.515271 1.525466 2.537207 2.998824 27 C 3.728491 3.582608 2.535951 3.621159 3.663565 28 C 4.389191 4.717835 3.805916 4.764107 4.653951 29 C 4.697236 5.075125 4.347948 5.118543 5.094461 30 C 4.367896 4.385599 3.844190 4.417132 4.637188 31 C 3.678107 3.103674 2.557355 3.122478 3.617059 32 H 3.130480 4.461634 5.222114 6.633785 7.634824 33 H 1.080397 2.862562 3.591010 4.876492 5.919291 34 H 4.378157 2.658186 1.930826 2.489939 3.085999 35 H 4.917051 2.740299 2.164064 1.091868 2.153751 36 H 8.159771 5.769105 5.885542 4.952577 5.662557 37 H 8.604578 6.548519 6.813241 6.306121 7.047896 38 H 10.066915 8.330071 8.549199 8.270333 8.869594 39 H 8.604219 7.280138 6.942045 7.076631 7.227342 40 H 6.845729 5.148851 4.635768 4.618396 4.802823 41 H 4.015994 3.827849 2.732286 3.865171 3.817036 42 H 5.527465 6.121988 5.430737 6.168616 6.057671 43 H 5.013232 5.061993 4.689607 5.088481 5.348191 44 H 2.726002 1.089815 2.184530 2.816714 4.228145 45 H 3.299220 1.089354 2.176919 2.735600 4.181209 46 H 6.069613 4.220289 2.781829 2.168652 1.091192 47 H 6.848152 4.712033 3.512143 2.171897 1.091935 48 H 5.883314 4.245124 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606246 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717951 3.027601 2.501118 3.716853 1.398930 22 C 5.973284 4.402622 3.771925 2.452131 2.418946 23 C 6.320348 5.196969 4.266269 1.434246 2.792678 24 C 5.541632 4.933509 3.763055 2.452704 2.418695 25 C 4.160095 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254603 5.764200 10.295904 6.771164 27 C 4.878296 7.245450 6.566106 10.540943 7.384103 28 C 6.127900 8.532492 7.914707 11.877397 8.761550 29 C 6.575930 8.988850 8.556217 12.919432 9.553522 30 C 5.869397 8.216842 7.963500 12.729694 9.095425 31 C 4.530375 6.859196 6.612003 11.484810 7.766188 32 H 6.772549 7.962701 7.060480 8.854779 7.138061 33 H 5.741494 7.651102 7.229804 11.268223 8.081977 34 H 2.451168 4.201296 3.186765 7.100557 3.790038 35 H 2.120158 4.265889 4.331646 9.799377 5.703164 36 H 3.489942 1.079241 2.204731 6.597068 2.932391 37 H 4.820889 2.742423 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644700 2.672084 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782504 4.021671 2.686131 4.591149 2.147611 41 H 4.901218 7.149263 6.296222 9.786965 6.927982 42 H 7.639253 10.054214 9.631881 13.937840 10.623506 43 H 6.509479 8.771559 8.658741 13.616880 9.865586 44 H 3.391323 5.163536 5.013876 9.865017 6.126705 45 H 2.566223 3.952359 3.545709 8.111457 4.479867 46 H 2.769554 4.794072 4.199597 8.596567 5.102665 47 H 2.685485 4.465477 4.391184 9.443538 5.585739 48 H 3.436834 5.699229 5.407529 10.257509 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397232 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035561 9.075587 9.032088 7.931299 6.723584 27 C 8.708489 9.616664 9.375168 8.161168 7.077495 28 C 10.088617 10.998317 10.734660 9.499885 8.439014 29 C 10.842932 11.851606 11.714364 10.535084 9.393706 30 C 10.318463 11.425868 11.450521 10.366122 9.137308 31 C 8.964445 10.094430 10.178186 9.144788 7.885523 32 H 7.904180 8.342007 8.066659 7.310050 6.814900 33 H 9.087693 10.044219 10.101189 9.207096 8.159307 34 H 5.113529 6.002977 5.845737 4.732427 3.546462 35 H 6.797438 8.065999 8.394745 7.543187 6.170655 36 H 2.929047 4.246083 5.260282 5.270595 4.274716 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271289 9.065217 8.692088 7.425255 6.442474 42 H 11.919778 12.917786 12.752297 11.552663 10.432638 43 H 11.041157 12.200662 12.309050 11.271464 10.010182 44 H 7.081475 8.234124 8.545231 7.775798 6.546583 45 H 5.411411 6.506034 6.802110 6.089303 4.906414 46 H 6.455906 7.444827 7.324646 6.170901 4.939767 47 H 6.780482 7.938249 8.093220 7.130908 5.817615 48 H 7.837398 8.942068 8.944584 7.837199 6.554269 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402498 1.383745 0.000000 29 C 2.822572 2.426994 1.383027 0.000000 30 C 2.441613 2.784447 2.377846 1.389072 0.000000 31 C 1.392662 2.374797 2.713963 2.389246 1.382095 32 H 5.638036 5.628048 6.451521 7.214104 7.222862 33 H 3.154571 3.663381 4.068276 4.068373 3.605787 34 H 3.200855 3.616629 4.999225 5.880402 5.636753 35 H 2.761198 4.036019 4.987788 5.044226 4.092297 36 H 7.308898 8.320944 9.602674 10.028796 9.212817 37 H 8.334108 9.147327 10.512997 11.153233 10.504671 38 H 10.051016 10.637731 12.021067 12.844270 12.372077 39 H 8.156054 8.202222 9.488776 10.616723 10.588995 40 H 5.909381 6.146858 7.486520 8.491061 8.327095 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163740 1.083355 44 H 2.735549 3.982120 4.913680 4.968184 4.034050 45 H 3.460707 4.489030 5.708188 6.127787 5.421311 46 H 3.319653 3.649656 4.729934 5.436238 5.220044 47 H 4.008904 4.725184 5.635939 5.959918 5.408477 48 H 2.672602 3.194832 3.928989 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112246 4.160467 0.000000 34 H 4.435466 4.996786 4.958483 0.000000 35 H 2.825993 7.126514 4.790439 3.490809 0.000000 36 H 7.857973 8.771419 8.579795 5.241500 5.210261 37 H 9.129024 8.364861 9.264263 5.641443 6.806728 38 H 11.025349 9.094046 10.880875 7.025217 8.932636 39 H 9.443132 7.358067 9.480525 5.016890 8.082119 40 H 7.133622 6.456061 7.577563 2.763029 5.631871 41 H 3.363282 5.287721 4.219896 3.180651 4.520111 42 H 3.383830 7.994892 4.832771 6.932985 6.050646 43 H 2.132291 8.009861 4.112017 6.554897 4.560611 44 H 2.795295 5.157572 2.687347 3.642216 2.566844 45 H 4.096925 4.596040 3.788584 2.556640 3.026860 46 H 4.243606 7.405483 6.247111 2.661311 3.059937 47 H 4.431359 8.590068 6.841753 3.892253 2.515896 48 H 3.072646 7.889570 5.747158 3.761492 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.708953 2.456762 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821436 10.108596 7.363630 5.465924 42 H 11.090126 12.235537 13.915600 11.593437 9.509810 43 H 9.718459 11.143398 13.114926 11.547321 9.242518 44 H 6.059223 7.091775 9.038675 8.290335 6.108987 45 H 4.860848 5.513411 7.322363 6.659527 4.598471 46 H 5.801917 6.886823 8.469245 6.397717 4.060270 47 H 5.352703 6.962128 8.867002 7.550198 5.159882 48 H 6.692480 8.111263 9.929694 8.104823 5.718814 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967119 4.508131 0.000000 45 H 4.571884 7.185463 6.066502 1.770686 0.000000 46 H 3.490948 6.390440 6.053682 4.763553 4.408175 47 H 4.893988 6.873573 5.987126 4.914533 4.827101 48 H 3.557201 5.135110 4.549721 4.420177 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772064 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4786702715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000038 0.000014 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2363 79. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000182 -0.000000146 2 9 -0.000000042 0.000000822 0.000000421 3 9 -0.000000226 0.000000719 0.000000393 4 8 -0.000000270 0.000000580 -0.000000328 5 7 0.000000738 -0.000000913 0.000000898 6 7 -0.000000284 -0.000000237 0.000000173 7 7 0.000000329 0.000000018 0.000001146 8 7 0.000000322 -0.000000279 -0.000000010 9 7 -0.000000171 -0.000001682 -0.000000375 10 6 0.000000728 -0.000000155 0.000000089 11 6 0.000000649 0.000000442 0.000000024 12 6 0.000000184 0.000001130 0.000000551 13 6 0.000000426 -0.000000752 0.000000292 14 6 -0.000000247 0.000000541 -0.000000284 15 6 -0.000000197 0.000000194 -0.000000474 16 6 -0.000000536 0.000000516 -0.000000108 17 6 0.000000242 -0.000000176 -0.000000111 18 6 -0.000000400 -0.000000201 -0.000000118 19 6 -0.000000896 -0.000000921 -0.000001108 20 6 -0.000000231 -0.000000460 -0.000000642 21 6 -0.000000194 -0.000000696 -0.000000028 22 6 -0.000000619 -0.000000834 -0.000000203 23 6 -0.000000031 -0.000001178 -0.000000562 24 6 -0.000000109 -0.000000931 -0.000000439 25 6 -0.000000466 -0.000000444 -0.000000452 26 6 0.000000340 0.000000446 0.000000058 27 6 -0.000000356 0.000000611 0.000000409 28 6 0.000000723 0.000000629 -0.000000528 29 6 0.000000061 0.000000741 0.000000705 30 6 0.000000007 0.000000986 0.000000462 31 6 0.000000565 0.000000599 -0.000000090 32 1 0.000000317 -0.000000680 0.000000560 33 1 0.000000442 0.000000115 0.000000713 34 1 -0.000000197 -0.000000050 -0.000000068 35 1 0.000000213 0.000000367 0.000000204 36 1 -0.000000272 -0.000000147 -0.000000288 37 1 -0.000000158 -0.000000703 -0.000000325 38 1 -0.000000305 -0.000001104 -0.000000509 39 1 -0.000000444 -0.000000806 -0.000000602 40 1 -0.000000280 -0.000000428 -0.000000364 41 1 0.000000072 0.000000191 0.000000097 42 1 0.000000312 0.000001025 0.000000294 43 1 0.000000404 0.000001037 0.000000478 44 1 0.000000388 0.000000100 0.000000692 45 1 0.000000170 -0.000000107 0.000000162 46 1 -0.000000232 0.000000400 -0.000000275 47 1 -0.000000201 0.000000713 -0.000000302 48 1 -0.000000195 0.000000779 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000135 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 34 52 62 DE= -2.14D-11 DEPred=-6.97D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00261 0.00298 0.00382 0.00415 0.00787 Eigenvalues --- 0.00986 0.01083 0.01109 0.01546 0.01652 Eigenvalues --- 0.01825 0.01909 0.01997 0.02115 0.02125 Eigenvalues --- 0.02176 0.02191 0.02220 0.02224 0.02232 Eigenvalues --- 0.02238 0.02245 0.02259 0.02263 0.02274 Eigenvalues --- 0.02293 0.02300 0.02335 0.02348 0.02432 Eigenvalues --- 0.02513 0.02573 0.02802 0.03318 0.04432 Eigenvalues --- 0.04770 0.04984 0.05137 0.05419 0.05544 Eigenvalues --- 0.05612 0.06004 0.06668 0.06877 0.07362 Eigenvalues --- 0.07468 0.08469 0.08723 0.09559 0.12639 Eigenvalues --- 0.15108 0.15636 0.15830 0.15941 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16012 Eigenvalues --- 0.16039 0.16092 0.16224 0.17475 0.17902 Eigenvalues --- 0.18993 0.19382 0.21153 0.21989 0.22133 Eigenvalues --- 0.22749 0.23107 0.23275 0.23418 0.23741 Eigenvalues --- 0.24139 0.24578 0.24846 0.24974 0.25016 Eigenvalues --- 0.25117 0.25724 0.25961 0.26105 0.26857 Eigenvalues --- 0.28581 0.29514 0.29791 0.30389 0.31554 Eigenvalues --- 0.33218 0.33769 0.34051 0.34574 0.34697 Eigenvalues --- 0.34867 0.34968 0.35032 0.35474 0.35503 Eigenvalues --- 0.35551 0.35570 0.35594 0.35603 0.35690 Eigenvalues --- 0.35927 0.36052 0.36227 0.36290 0.36606 Eigenvalues --- 0.38355 0.40415 0.40994 0.42750 0.43007 Eigenvalues --- 0.43318 0.43702 0.46115 0.46234 0.46687 Eigenvalues --- 0.46870 0.47325 0.47534 0.47945 0.48294 Eigenvalues --- 0.48607 0.49228 0.50508 0.51425 0.52270 Eigenvalues --- 0.52978 0.53721 0.53975 0.56123 0.59908 Eigenvalues --- 0.64925 0.67212 1.30417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.64880297D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80427 0.19573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 -0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04270 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 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-0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 -0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 -0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.023806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976561 7.927002 6.670885 2 9 0 -1.997754 10.815099 2.821752 3 9 0 2.359735 9.388037 -0.061918 4 8 0 1.085622 8.421234 4.461231 5 7 0 1.126779 11.192976 5.092110 6 7 0 2.133675 10.914640 5.950891 7 7 0 2.715846 12.606073 4.574911 8 7 0 -0.490485 7.381938 6.489619 9 7 0 3.766038 4.254101 11.994211 10 6 0 3.058712 11.785202 5.601520 11 6 0 1.495608 12.200610 4.282502 12 6 0 -0.102809 10.427994 5.112371 13 6 0 -0.055577 9.191727 4.175585 14 6 0 -1.349486 8.336416 4.371341 15 6 0 -1.363226 7.113833 3.443053 16 6 0 -1.475577 7.878471 5.801365 17 6 0 -2.192679 7.231298 8.033130 18 6 0 -0.873238 7.015043 7.765427 19 6 0 2.984009 4.723224 11.281813 20 6 0 0.122013 6.432875 8.683169 21 6 0 -0.114154 6.374111 10.060768 22 6 0 0.817837 5.812383 10.915236 23 6 0 2.013702 5.303879 10.399541 24 6 0 2.264846 5.364920 9.026422 25 6 0 1.323783 5.925817 8.179835 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174693 9.300934 1.960736 28 6 0 1.276523 9.742008 0.653129 29 6 0 0.310457 10.530607 0.055140 30 6 0 -0.801524 10.887489 0.807239 31 6 0 -0.900507 10.445496 2.113007 32 1 0 4.012341 11.835264 6.108011 33 1 0 0.851245 12.602832 3.514211 34 1 0 0.925568 7.985648 5.320492 35 1 0 -2.207851 8.969396 4.137416 36 1 0 -2.742837 7.006187 8.933915 37 1 0 -1.027340 6.785486 10.475278 38 1 0 0.628401 5.772795 11.981485 39 1 0 3.192733 4.971116 8.628302 40 1 0 1.513375 5.968245 7.114583 41 1 0 1.952436 8.686504 2.392886 42 1 0 0.429437 10.854617 -0.971498 43 1 0 -1.592426 11.502732 0.395403 44 1 0 -0.928562 11.082710 4.834568 45 1 0 -0.245212 10.104486 6.142786 46 1 0 -0.478101 6.499647 3.616344 47 1 0 -2.251523 6.506140 3.627328 48 1 0 -1.372656 7.422605 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910702 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476908 3.880725 5.598392 2.842931 0.000000 6 N 5.963127 5.183641 6.207696 3.087811 1.352338 7 N 7.660960 5.338463 5.655330 4.492597 2.188486 8 N 2.551573 5.245160 7.420971 2.771030 4.369506 9 N 9.342946 12.664992 13.178969 9.016398 10.136700 10 C 7.242498 5.851160 6.189467 4.063205 2.083890 11 C 6.630867 4.031999 5.247024 3.805748 1.344183 12 C 4.116112 2.997933 5.823993 2.421454 1.448272 13 C 4.044528 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848549 15 C 3.699053 3.806312 5.596182 2.956828 5.055583 16 C 1.735330 4.215987 7.167043 2.941138 4.273318 17 C 1.718774 6.327724 9.534453 4.992161 5.946705 18 C 2.540405 6.336000 8.794916 4.090504 5.348067 19 C 8.188604 11.554287 12.281304 7.987459 9.144365 20 C 3.985330 7.619285 9.498259 4.765173 6.046802 21 C 4.700654 8.699062 10.847702 6.081529 7.031994 22 C 6.073185 9.922661 11.647345 6.966491 7.934420 23 C 6.759169 10.192557 11.235756 6.770729 7.977275 24 C 6.291674 9.293662 9.939437 5.618950 7.123219 25 C 4.977412 7.977891 8.999258 4.484623 6.108667 26 C 5.271431 2.370688 3.620220 2.358994 3.017032 27 C 6.426982 3.619180 2.345856 2.652222 3.658910 28 C 7.589227 4.071283 1.345338 4.035162 4.672503 29 C 7.832710 3.614266 2.349193 4.946107 5.145501 30 C 6.919365 2.344028 3.605184 4.795351 4.708693 31 C 5.605985 1.357526 4.059273 3.681915 3.680172 32 H 8.027210 6.925423 6.840180 4.788860 3.125870 33 H 6.817630 3.433989 5.039757 4.293896 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221738 35 H 2.845342 2.276342 6.218722 3.354444 4.120134 36 H 2.454349 7.240269 10.612938 6.055110 6.874780 37 H 4.424469 8.703790 11.370051 6.580961 7.283179 38 H 6.770437 10.780642 12.692953 7.986082 8.780104 39 H 7.115401 9.737008 9.783813 5.805835 7.448783 40 H 4.918650 7.365353 7.994590 3.638737 5.615841 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864411 4.503506 2.589255 5.988862 6.112947 43 H 7.354139 2.554271 4.505625 5.761816 5.435907 44 H 4.186270 2.294824 6.136806 3.358537 2.074346 45 H 3.532788 3.821733 6.767378 2.726185 2.042325 46 H 4.196411 4.643690 5.470440 2.617548 5.175023 47 H 3.436244 4.390955 6.571116 3.936942 5.960281 48 H 4.593223 3.475722 4.882341 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421702 0.000000 9 N 9.140520 11.220711 7.629017 0.000000 10 C 1.317434 1.358423 5.724881 9.903752 0.000000 11 C 2.200994 1.318668 5.659994 11.303642 2.087024 12 C 2.437581 3.602458 3.365348 10.022209 3.475125 13 C 3.303478 4.415655 2.969719 10.005789 4.296301 14 C 4.612443 5.899012 2.477097 10.046992 5.730592 15 C 5.741402 6.934308 3.180427 10.373510 6.784851 16 C 4.718833 6.436027 1.300248 8.886053 5.988512 17 C 6.051452 8.058605 2.302734 7.749850 7.363958 18 C 5.247944 7.370246 1.381593 6.857718 6.549591 19 C 8.214342 10.353441 6.488913 1.157220 9.063269 20 C 5.621240 7.855834 2.467293 5.384142 6.838725 21 C 6.523820 8.771595 3.729671 4.825820 7.696225 22 C 7.239418 9.484533 4.874556 3.504900 8.302509 23 C 7.161391 9.367036 5.086922 2.591465 8.131458 24 C 6.346297 8.511971 4.253891 3.506461 7.319850 25 C 5.523809 7.717456 2.875533 4.827909 6.632502 26 C 4.034175 4.378971 4.429815 11.345649 4.667260 27 C 4.409652 4.486982 5.192893 11.526327 4.793374 28 C 5.493275 5.065066 6.538873 12.842701 5.642466 29 C 6.183162 5.524652 7.208200 13.923972 6.315794 30 C 5.922271 5.433303 6.683941 13.784513 6.220325 31 C 4.914846 4.879249 5.358006 12.559785 5.444258 32 H 2.098004 2.150684 6.344540 9.601148 1.080948 33 H 3.229866 2.145189 6.157193 12.251846 3.146155 34 H 3.230467 5.010919 1.933011 8.156669 4.366451 35 H 5.091317 6.136743 3.316960 10.938491 6.148906 36 H 6.924941 8.953036 3.344975 7.700964 8.222032 37 H 6.892896 9.094230 4.065643 5.629524 8.089902 38 H 8.066752 10.291183 5.831110 3.485881 9.097220 39 H 6.604211 8.657365 4.894091 3.488859 7.457288 40 H 5.119157 7.208094 2.530724 5.641237 6.205998 41 H 4.202004 4.550500 4.944995 10.729436 4.595771 42 H 7.129341 6.249634 8.280943 14.926799 7.140284 43 H 6.715142 6.103021 7.438729 14.689729 6.986883 44 H 3.263698 3.958506 4.077599 10.951240 4.120688 45 H 2.520372 4.181392 2.755489 9.195450 3.746157 46 H 5.635925 6.957628 3.005711 9.656285 6.662362 47 H 6.638056 7.923500 3.472893 10.549287 7.743677 48 H 6.092839 6.951968 4.187348 11.338542 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976454 2.526699 1.506845 2.481719 17 C 7.236349 4.808041 4.826090 3.916754 4.665897 18 C 6.680742 4.390957 4.277089 3.673236 4.351180 19 C 10.349734 8.951808 8.927770 8.921265 9.276832 20 C 7.383725 5.363033 5.287827 4.937675 5.488939 21 C 8.362284 6.396932 6.525164 6.143799 6.775066 22 C 9.233741 7.471593 7.589842 7.341021 7.892041 23 C 9.233174 7.660962 7.624625 7.539663 7.941807 24 C 8.356026 6.823512 6.599958 6.600225 6.884447 25 C 7.388623 5.631527 5.348160 5.240418 5.573913 26 C 3.311827 2.515273 1.525467 2.537207 2.998824 27 C 3.728499 3.582608 2.535950 3.621159 3.663564 28 C 4.389199 4.717836 3.805916 4.764107 4.653951 29 C 4.697242 5.075126 4.347948 5.118543 5.094459 30 C 4.367900 4.385601 3.844190 4.417132 4.637187 31 C 3.678110 3.103677 2.557356 3.122479 3.617058 32 H 3.130481 4.461633 5.222118 6.633789 7.634830 33 H 1.080397 2.862560 3.591014 4.876494 5.919295 34 H 4.378159 2.658182 1.930824 2.489939 3.086003 35 H 4.917052 2.740301 2.164063 1.091867 2.153751 36 H 8.159785 5.769117 5.885546 4.952577 5.662550 37 H 8.604611 6.548542 6.813256 6.306125 7.047895 38 H 10.066936 8.330083 8.549210 8.270338 8.869598 39 H 8.604173 7.280102 6.942028 7.076632 7.227365 40 H 6.845683 5.148812 4.635747 4.618397 4.802846 41 H 4.016003 3.827848 2.732284 3.865169 3.817035 42 H 5.527471 6.121989 5.430737 6.168617 6.057670 43 H 5.013235 5.061996 4.689608 5.088483 5.348190 44 H 2.726001 1.089814 2.184532 2.816715 4.228147 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069619 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764202 10.295904 6.771165 27 C 4.878296 7.245451 6.566107 10.540946 7.384105 28 C 6.127901 8.532494 7.914708 11.877400 8.761552 29 C 6.575930 8.988852 8.556218 12.919434 9.553523 30 C 5.869398 8.216845 7.963502 12.729694 9.095426 31 C 4.530376 6.859201 6.612005 11.484810 7.766189 32 H 6.772554 7.962717 7.060484 8.854761 7.138060 33 H 5.741495 7.651110 7.229804 11.268209 8.081972 34 H 2.451169 4.201300 3.186768 7.100559 3.790040 35 H 2.120158 4.265889 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296222 9.786969 6.927983 42 H 7.639254 10.054216 9.631882 13.937842 10.623507 43 H 6.509482 8.771564 8.658744 13.616880 9.865587 44 H 3.391323 5.163542 5.013872 9.865001 6.126695 45 H 2.566225 3.952371 3.545707 8.111439 4.479857 46 H 2.769555 4.794068 4.199602 8.596586 5.102676 47 H 2.685484 4.465469 4.391187 9.443555 5.585747 48 H 3.436835 5.699225 5.407532 10.257524 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035570 9.075595 9.032089 7.931292 6.723576 27 C 8.708498 9.616673 9.375170 8.161162 7.077488 28 C 10.088627 10.998327 10.734663 9.499881 8.439008 29 C 10.842940 11.851614 11.714366 10.535078 9.393700 30 C 10.318472 11.425875 11.450522 10.366117 9.137302 31 C 8.964454 10.094437 10.178187 9.144781 7.885516 32 H 7.904204 8.342024 8.066646 7.310008 6.814863 33 H 9.087704 10.044226 10.101178 9.207069 8.159281 34 H 5.113540 6.002987 5.845739 4.732421 3.546452 35 H 6.797439 8.066000 8.394744 7.543186 6.170654 36 H 2.929043 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271298 9.065226 8.692090 7.425249 6.442467 42 H 11.919787 12.917794 12.752299 11.552658 10.432632 43 H 11.041165 12.200669 12.309050 11.271459 10.010177 44 H 7.081478 8.234123 8.545217 7.775772 6.546557 45 H 5.411419 6.506035 6.802093 6.089272 4.906382 46 H 6.455913 7.444837 7.324664 6.170924 4.939789 47 H 6.780482 7.938254 8.093235 7.130933 5.817639 48 H 7.837403 8.942076 8.944598 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638040 5.628052 6.451524 7.214106 7.222864 33 H 3.154578 3.663391 4.068288 4.068383 3.605793 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092299 36 H 7.308901 8.320945 9.602676 10.028798 9.212820 37 H 8.334123 9.147342 10.513013 11.153247 10.504685 38 H 10.051029 10.637745 12.021081 12.844282 12.372088 39 H 8.156041 8.202210 9.488765 10.616712 10.588984 40 H 5.909365 6.146842 7.486506 8.491048 8.327083 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913687 4.968191 4.034058 45 H 3.460707 4.489028 5.708188 6.127788 5.421314 46 H 3.319652 3.649654 4.729932 5.436234 5.220042 47 H 4.008903 4.725183 5.635939 5.959917 5.408476 48 H 2.672601 3.194832 3.928990 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482869 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996789 4.958484 0.000000 35 H 2.825995 7.126516 4.790439 3.490808 0.000000 36 H 7.857977 8.771440 8.579805 5.241505 5.210259 37 H 9.129038 8.364907 9.264289 5.641460 6.806730 38 H 11.025359 9.094079 10.880891 7.025230 8.932637 39 H 9.443120 7.357999 9.480484 5.016876 8.082116 40 H 7.133608 6.455999 7.577522 2.763005 5.631870 41 H 3.363282 5.287727 4.219907 3.180649 4.520110 42 H 3.383830 7.994894 4.832780 6.932984 6.050648 43 H 2.132291 8.009862 4.112020 6.554897 4.560614 44 H 2.795303 5.157569 2.687345 3.642213 2.566845 45 H 4.096928 4.596037 3.788583 2.556632 3.026862 46 H 4.243604 7.405490 6.247116 2.661317 3.059937 47 H 4.431359 8.590073 6.841756 3.892257 2.515895 48 H 3.072643 7.889576 5.747161 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821451 10.108610 7.363617 5.465906 42 H 11.090128 12.235551 13.915613 11.593427 9.509798 43 H 9.718464 11.143412 13.114936 11.547311 9.242507 44 H 6.059231 7.091792 9.038681 8.290300 6.108951 45 H 4.860863 5.513436 7.322373 6.659485 4.598424 46 H 5.801911 6.886824 8.469253 6.397745 4.060300 47 H 5.352691 6.962118 8.867001 7.550230 5.159917 48 H 6.692473 8.111262 9.929700 8.104845 5.718836 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967126 4.508139 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490946 6.390437 6.053681 4.763555 4.408176 47 H 4.893987 6.873572 5.987126 4.914535 4.827102 48 H 3.557202 5.135109 4.549718 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782420957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000000 -0.000008 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2849 2394. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2849 2394. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000244 -0.000000041 2 9 0.000000277 0.000000687 0.000000359 3 9 0.000000103 0.000000643 0.000000114 4 8 -0.000000037 0.000000103 -0.000000052 5 7 0.000000253 -0.000000021 0.000000238 6 7 0.000000395 -0.000000313 0.000000612 7 7 0.000000395 -0.000000277 0.000000575 8 7 -0.000000092 -0.000000147 -0.000000158 9 7 -0.000000537 -0.000001450 -0.000000763 10 6 0.000000416 -0.000000299 0.000000461 11 6 0.000000521 0.000000245 0.000000592 12 6 0.000000156 0.000000051 0.000000299 13 6 0.000000138 0.000000237 0.000000132 14 6 -0.000000042 0.000000331 -0.000000043 15 6 -0.000000166 0.000000525 -0.000000234 16 6 -0.000000163 0.000000204 -0.000000134 17 6 -0.000000081 -0.000000068 -0.000000216 18 6 -0.000000206 -0.000000254 -0.000000151 19 6 -0.000000192 -0.000001376 -0.000000412 20 6 -0.000000241 -0.000000474 -0.000000331 21 6 -0.000000221 -0.000000646 -0.000000424 22 6 -0.000000400 -0.000000858 -0.000000381 23 6 -0.000000474 -0.000000953 -0.000000560 24 6 -0.000000356 -0.000000829 -0.000000693 25 6 -0.000000346 -0.000000553 -0.000000416 26 6 0.000000151 0.000000466 0.000000169 27 6 0.000000104 0.000000485 0.000000061 28 6 0.000000065 0.000000668 0.000000264 29 6 0.000000234 0.000000854 0.000000318 30 6 0.000000280 0.000000889 0.000000321 31 6 0.000000144 0.000000691 0.000000398 32 1 0.000000376 -0.000000559 0.000000511 33 1 0.000000505 0.000000200 0.000000696 34 1 -0.000000078 -0.000000065 -0.000000086 35 1 0.000000047 0.000000515 0.000000085 36 1 -0.000000164 -0.000000171 -0.000000233 37 1 -0.000000155 -0.000000614 -0.000000265 38 1 -0.000000265 -0.000001056 -0.000000424 39 1 -0.000000407 -0.000000913 -0.000000586 40 1 -0.000000311 -0.000000449 -0.000000412 41 1 0.000000004 0.000000306 0.000000021 42 1 0.000000243 0.000001022 0.000000378 43 1 0.000000318 0.000001042 0.000000488 44 1 0.000000317 0.000000243 0.000000428 45 1 0.000000194 -0.000000016 0.000000286 46 1 -0.000000252 0.000000393 -0.000000319 47 1 -0.000000255 0.000000611 -0.000000308 48 1 -0.000000150 0.000000705 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000067 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 63 DE= -2.82D-11 DEPred=-2.02D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00212 0.00284 0.00384 0.00456 0.00783 Eigenvalues --- 0.00974 0.01080 0.01187 0.01555 0.01654 Eigenvalues --- 0.01824 0.01918 0.02006 0.02118 0.02126 Eigenvalues --- 0.02176 0.02191 0.02219 0.02222 0.02232 Eigenvalues --- 0.02238 0.02242 0.02258 0.02263 0.02274 Eigenvalues --- 0.02295 0.02300 0.02329 0.02350 0.02440 Eigenvalues --- 0.02514 0.02577 0.02790 0.03313 0.04471 Eigenvalues --- 0.04756 0.04970 0.05130 0.05433 0.05544 Eigenvalues --- 0.05613 0.05993 0.06669 0.06944 0.06965 Eigenvalues --- 0.07571 0.08486 0.08701 0.09588 0.12777 Eigenvalues --- 0.15079 0.15709 0.15814 0.15937 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16014 Eigenvalues --- 0.16037 0.16087 0.16234 0.17436 0.17914 Eigenvalues --- 0.19008 0.19355 0.21261 0.21971 0.22213 Eigenvalues --- 0.22930 0.23154 0.23279 0.23307 0.23726 Eigenvalues --- 0.24137 0.24598 0.24937 0.24978 0.24999 Eigenvalues --- 0.25073 0.25724 0.25991 0.26244 0.26834 Eigenvalues --- 0.28488 0.29509 0.29775 0.30345 0.31393 Eigenvalues --- 0.33192 0.33878 0.34027 0.34564 0.34700 Eigenvalues --- 0.34844 0.34969 0.35037 0.35493 0.35501 Eigenvalues --- 0.35548 0.35573 0.35593 0.35612 0.35658 Eigenvalues --- 0.35915 0.36045 0.36266 0.36286 0.36733 Eigenvalues --- 0.38340 0.40369 0.41136 0.42749 0.42980 Eigenvalues --- 0.43385 0.43939 0.46102 0.46224 0.46646 Eigenvalues --- 0.46950 0.47313 0.47551 0.47952 0.48437 Eigenvalues --- 0.48597 0.49176 0.50861 0.51345 0.52487 Eigenvalues --- 0.52896 0.53877 0.54235 0.56211 0.60028 Eigenvalues --- 0.64452 0.67341 1.30545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.10782395D-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= 2.12120519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84753 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26184 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A42 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A53 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07763 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A61 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.10553 0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09016 A71 2.10119 0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00001 0.00001 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 0.00001 0.00001 1.25576 D6 -0.85315 0.00000 0.00000 0.00001 0.00001 -0.85313 D7 -2.95111 -0.00000 0.00000 0.00001 0.00001 -2.95110 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 0.00001 0.00001 3.11653 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 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0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.562186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976548 7.927027 6.670894 2 9 0 -1.997772 10.815076 2.821732 3 9 0 2.359757 9.388061 -0.061901 4 8 0 1.085626 8.421256 4.461238 5 7 0 1.126758 11.192990 5.092114 6 7 0 2.133633 10.914678 5.950926 7 7 0 2.715826 12.606090 4.574930 8 7 0 -0.490481 7.381929 6.489612 9 7 0 3.766029 4.254054 11.994193 10 6 0 3.058673 11.785241 5.601563 11 6 0 1.495599 12.200613 4.282498 12 6 0 -0.102828 10.428004 5.112368 13 6 0 -0.055580 9.191733 4.175584 14 6 0 -1.349481 8.336407 4.371336 15 6 0 -1.363199 7.113820 3.443054 16 6 0 -1.475573 7.878470 5.801363 17 6 0 -2.192665 7.231324 8.033139 18 6 0 -0.873229 7.015050 7.765426 19 6 0 2.984004 4.723188 11.281797 20 6 0 0.122019 6.432873 8.683165 21 6 0 -0.114108 6.374186 10.060774 22 6 0 0.817879 5.812446 10.915238 23 6 0 2.013700 5.303854 10.399529 24 6 0 2.264806 5.364819 9.026399 25 6 0 1.323747 5.925729 8.179816 26 6 0 0.065310 9.651164 2.725979 27 6 0 1.174701 9.300949 1.960744 28 6 0 1.276536 9.742020 0.653135 29 6 0 0.310464 10.530605 0.055138 30 6 0 -0.801528 10.887475 0.807228 31 6 0 -0.900514 10.445485 2.112997 32 1 0 4.012289 11.835318 6.108077 33 1 0 0.851250 12.602814 3.514183 34 1 0 0.925570 7.985661 5.320494 35 1 0 -2.207852 8.969375 4.137403 36 1 0 -2.742819 7.006223 8.933929 37 1 0 -1.027259 6.785631 10.475292 38 1 0 0.628475 5.772918 11.981495 39 1 0 3.192660 4.970947 8.628268 40 1 0 1.513307 5.968099 7.114556 41 1 0 1.952449 8.686530 2.392902 42 1 0 0.429447 10.854612 -0.971500 43 1 0 -1.592434 11.502706 0.395383 44 1 0 -0.928583 11.082714 4.834560 45 1 0 -0.245233 10.104495 6.142782 46 1 0 -0.478070 6.499642 3.616355 47 1 0 -2.251493 6.506119 3.627323 48 1 0 -1.372624 7.422589 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910690 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650602 4.233874 4.797595 0.000000 5 N 5.476876 3.880739 5.598387 2.842922 0.000000 6 N 5.963084 5.183655 6.207720 3.087822 1.352337 7 N 7.660929 5.338487 5.655326 4.492585 2.188486 8 N 2.551573 5.245166 7.420967 2.771031 4.369513 9 N 9.342943 12.665009 13.178962 9.016404 10.136729 10 C 7.242457 5.851180 6.189489 4.063207 2.083890 11 C 6.630843 4.032020 5.247001 3.805728 1.344183 12 C 4.116085 2.997940 5.823990 2.421451 1.448273 13 C 4.044516 2.870587 4.881463 1.406265 2.498595 14 C 2.846560 2.994220 5.875204 2.438243 3.848551 15 C 3.699074 3.806313 5.596185 2.956828 5.055582 16 C 1.735329 4.215987 7.167042 2.941138 4.273312 17 C 1.718775 6.327718 9.534450 4.992154 5.946678 18 C 2.540404 6.336001 8.794910 4.090499 5.348058 19 C 8.188601 11.554302 12.281295 7.987463 9.144390 20 C 3.985329 7.619292 9.498252 4.765172 6.046805 21 C 4.700656 8.699047 10.847673 6.081501 7.031941 22 C 6.073186 9.922652 11.647317 6.966469 7.934382 23 C 6.759167 10.192569 11.235747 6.770732 7.977295 24 C 6.291670 9.293695 9.939452 5.618983 7.123295 25 C 4.977407 7.977923 8.999276 4.484660 6.108743 26 C 5.271424 2.370689 3.620219 2.358992 3.017034 27 C 6.426978 3.619180 2.345856 2.652219 3.658907 28 C 7.589226 4.071284 1.345337 4.035160 4.672503 29 C 7.832706 3.614266 2.349193 4.946104 5.145505 30 C 6.919360 2.344028 3.605184 4.795349 4.708702 31 C 5.605977 1.357527 4.059273 3.681914 3.680181 32 H 8.027163 6.925445 6.840216 4.788867 3.125869 33 H 6.817613 3.434010 5.039703 4.293864 2.133864 34 H 4.129594 4.774445 5.744023 0.976566 3.221738 35 H 2.845340 2.276342 6.218722 3.354444 4.120140 36 H 2.454350 7.240262 10.612935 6.055102 6.874749 37 H 4.424472 8.703752 11.370003 6.580911 7.283076 38 H 6.770441 10.780621 12.692912 7.986047 8.780036 39 H 7.115395 9.737057 9.783847 5.805890 7.448903 40 H 4.918641 7.365405 7.994633 3.638816 5.615974 41 H 6.570622 4.507643 2.585364 2.258267 3.774898 42 H 8.864409 4.503506 2.589255 5.988860 6.112950 43 H 7.354134 2.554272 4.505624 5.761815 5.435919 44 H 4.186244 2.294835 6.136804 3.358536 2.074348 45 H 3.532754 3.821739 6.767374 2.726182 2.042323 46 H 4.196431 4.643693 5.470447 2.617551 5.175022 47 H 3.436278 4.390952 6.571118 3.936944 5.960281 48 H 4.593242 3.475722 4.882342 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421703 0.000000 9 N 9.140552 11.220735 7.629016 0.000000 10 C 1.317434 1.358422 5.724883 9.903780 0.000000 11 C 2.200994 1.318667 5.659999 11.303668 2.087024 12 C 2.437579 3.602459 3.365360 10.022237 3.475125 13 C 3.303488 4.415655 2.969723 10.005799 4.296309 14 C 4.612448 5.899015 2.477096 10.046989 5.730597 15 C 5.741410 6.934308 3.180415 10.373486 6.784858 16 C 4.718824 6.436021 1.300249 8.886053 5.988503 17 C 6.051410 8.058573 2.302735 7.749847 7.363917 18 C 5.247926 7.370232 1.381592 6.857717 6.549571 19 C 8.214369 10.353460 6.488912 1.157220 9.063290 20 C 5.621236 7.855828 2.467293 5.384141 6.838717 21 C 6.523746 8.771525 3.729664 4.825820 7.696144 22 C 7.239362 9.484477 4.874551 3.504900 8.302444 23 C 7.161410 9.367048 5.086921 2.591465 8.131471 24 C 6.346391 8.512051 4.253896 3.506461 7.319942 25 C 5.523901 7.717533 2.875540 4.827910 6.632589 26 C 4.034194 4.378978 4.429816 11.345656 4.667279 27 C 4.409674 4.486981 5.192891 11.526328 4.793393 28 C 5.493299 5.065070 6.538872 12.842700 5.642490 29 C 6.183185 5.524666 7.208199 13.923974 6.315821 30 C 5.922292 5.433323 6.683943 13.784522 6.220352 31 C 4.914865 4.879267 5.358010 12.559796 5.444281 32 H 2.098004 2.150685 6.344539 9.601175 1.080948 33 H 3.229865 2.145190 6.157196 12.251869 3.146155 34 H 3.230481 5.010914 1.933010 8.156675 4.366456 35 H 5.091322 6.136753 3.316962 10.938494 6.148915 36 H 6.924890 8.952998 3.344976 7.700958 8.221981 37 H 6.892761 9.094103 4.065629 5.629526 8.089758 38 H 8.066658 10.291088 5.831103 3.485879 9.097111 39 H 6.604365 8.657501 4.894099 3.488859 7.457446 40 H 5.119324 7.208236 2.530738 5.641238 6.206161 41 H 4.202024 4.550488 4.944990 10.729432 4.595785 42 H 7.129365 6.249648 8.280942 14.926799 7.140312 43 H 6.715163 6.103047 7.438732 14.689741 6.986911 44 H 3.263691 3.958511 4.077614 10.951270 4.120686 45 H 2.520360 4.181389 2.755504 9.195482 3.746148 46 H 5.635935 6.957625 3.005694 9.656253 6.662369 47 H 6.638061 7.923501 3.472882 10.549260 7.743682 48 H 6.092849 6.951969 4.187336 11.338517 6.995845 11 12 13 14 15 11 C 0.000000 12 C 2.527013 0.000000 13 C 3.386879 1.551825 0.000000 14 C 4.799423 2.545201 1.563356 0.000000 15 C 5.895156 3.919051 2.562068 1.535127 0.000000 16 C 5.460379 2.976452 2.526697 1.506845 2.481721 17 C 7.236328 4.808023 4.826081 3.916754 4.665908 18 C 6.680734 4.390956 4.277086 3.673234 4.351176 19 C 10.349755 8.951833 8.927778 8.921262 9.276809 20 C 7.383727 5.363042 5.287828 4.937673 5.488927 21 C 8.362230 6.396897 6.525140 6.143790 6.775065 22 C 9.233701 7.471571 7.589825 7.341013 7.892035 23 C 9.233189 7.660984 7.624631 7.539660 7.941786 24 C 8.356098 6.823575 6.599990 6.600229 6.884415 25 C 7.388694 5.631593 5.348195 5.240423 5.573881 26 C 3.311823 2.515274 1.525467 2.537208 2.998825 27 C 3.728481 3.582606 2.535949 3.621159 3.663566 28 C 4.389184 4.717835 3.805916 4.764109 4.653954 29 C 4.697238 5.075126 4.347947 5.118543 5.094462 30 C 4.367908 4.385604 3.844191 4.417133 4.637190 31 C 3.678120 3.103681 2.557357 3.122480 3.617060 32 H 3.130481 4.461632 5.222128 6.633794 7.634839 33 H 1.080397 2.862561 3.590998 4.876491 5.919283 34 H 4.378150 2.658187 1.930824 2.489936 3.085993 35 H 4.917062 2.740306 2.164065 1.091867 2.153751 36 H 8.159760 5.769095 5.885537 4.952578 5.662564 37 H 8.604507 6.548466 6.813208 6.306108 7.047902 38 H 10.066864 8.330039 8.549180 8.270327 8.869598 39 H 8.604290 7.280197 6.942081 7.076640 7.227323 40 H 6.845809 5.148922 4.635814 4.618408 4.802800 41 H 4.015976 3.827843 2.732282 3.865169 3.817036 42 H 5.527467 6.121990 5.430736 6.168618 6.057673 43 H 5.013250 5.062001 4.689610 5.088485 5.348193 44 H 2.726010 1.089814 2.184535 2.816724 4.228156 45 H 3.299222 1.089354 2.176918 2.735602 4.181210 46 H 6.069612 4.220294 2.781831 2.168654 1.091192 47 H 6.848154 4.712038 3.512143 2.171897 1.091935 48 H 5.883314 4.245125 2.833687 2.176180 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228420 1.363582 0.000000 19 C 7.738139 6.606242 5.700504 0.000000 20 C 3.598171 2.533342 1.473666 4.226922 0.000000 21 C 4.717949 3.027604 2.501118 3.716852 1.398931 22 C 5.973282 4.402623 3.771925 2.452131 2.418946 23 C 6.320349 5.196965 4.266268 1.434245 2.792677 24 C 5.541637 4.933504 3.763055 2.452704 2.418695 25 C 4.160100 3.753831 2.486975 3.718178 1.398108 26 C 3.869723 6.254600 5.764199 10.295910 6.771165 27 C 4.878295 7.245446 6.566102 10.540944 7.384101 28 C 6.127901 8.532491 7.914704 11.877398 8.761549 29 C 6.575929 8.988849 8.556214 12.919434 9.553521 30 C 5.869398 8.216842 7.963500 12.729701 9.095427 31 C 4.530376 6.859196 6.612003 11.484819 7.766192 32 H 6.772544 7.962668 7.060459 8.854781 7.138045 33 H 5.741492 7.651097 7.229800 11.268228 8.081975 34 H 2.451166 4.201292 3.186763 7.100564 3.790039 35 H 2.120158 4.265889 4.331646 9.799379 5.703165 36 H 3.489941 1.079241 2.204731 6.597063 2.932390 37 H 4.820881 2.742430 2.723918 4.581960 2.158008 38 H 6.859621 5.067080 4.644701 2.672083 3.401621 39 H 6.183646 5.870707 4.631879 2.673226 3.401334 40 H 3.782512 4.021661 2.686130 4.591150 2.147611 41 H 4.901215 7.149256 6.296215 9.786963 6.927976 42 H 7.639254 10.054214 9.631879 13.937841 10.623504 43 H 6.509483 8.771562 8.658744 13.616889 9.865591 44 H 3.391325 5.163527 5.013874 9.865028 6.126707 45 H 2.566221 3.952347 3.545705 8.111468 4.479868 46 H 2.769556 4.794077 4.199594 8.596555 5.102659 47 H 2.685489 4.465490 4.391187 9.443529 5.585737 48 H 3.436835 5.699234 5.407527 10.257500 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783521 2.421091 1.397232 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035546 9.075576 9.032093 7.931320 6.723606 27 C 8.708471 9.616649 9.375168 8.161185 7.077513 28 C 10.088601 10.998303 10.734659 9.499901 8.439030 29 C 10.842916 11.851593 11.714365 10.535100 9.393722 30 C 10.318451 11.425859 11.450527 10.366143 9.137328 31 C 8.964434 10.094423 10.178194 9.144810 7.885545 32 H 7.904109 8.341944 8.066656 7.310107 6.814954 33 H 9.087661 10.044193 10.101192 9.207130 8.159341 34 H 5.113515 6.002967 5.845742 4.732452 3.546489 35 H 6.797433 8.065996 8.394746 7.543194 6.170662 36 H 2.929056 4.246087 5.260277 5.270585 4.274706 37 H 1.083954 2.131942 3.383613 3.867259 3.396450 38 H 2.145256 1.083670 2.154411 3.402458 3.867754 39 H 3.867281 3.402637 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140992 1.082824 41 H 8.271267 9.065198 8.692084 7.425269 6.442489 42 H 11.919763 12.917773 12.752297 11.552678 10.432653 43 H 11.041148 12.200656 12.309058 11.271486 10.010204 44 H 7.081449 8.234106 8.545240 7.775833 6.546619 45 H 5.411382 6.506014 6.802119 6.089341 4.906454 46 H 6.455908 7.444825 7.324635 6.170881 4.939747 47 H 6.780495 7.938257 8.093212 7.130887 5.817593 48 H 7.837399 8.942066 8.944576 7.837187 6.554257 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402500 1.383746 0.000000 29 C 2.822570 2.426992 1.383027 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713965 2.389245 1.382095 32 H 5.638064 5.628081 6.451560 7.214142 7.222897 33 H 3.154553 3.663346 4.068243 4.068353 3.605783 34 H 3.200853 3.616625 4.999221 5.880397 5.636751 35 H 2.761199 4.036019 4.987791 5.044228 4.092300 36 H 7.308895 8.320940 9.602673 10.028794 9.212816 37 H 8.334077 9.147294 10.512967 11.153203 10.504643 38 H 10.050997 10.637708 12.021044 12.844248 12.372060 39 H 8.156088 8.202253 9.488804 10.616751 10.589028 40 H 5.909422 6.146895 7.486554 8.491093 8.327130 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401077 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163739 1.083355 44 H 2.735557 3.982124 4.913687 4.968192 4.034063 45 H 3.460707 4.489025 5.708187 6.127787 5.421315 46 H 3.319657 3.649660 4.729939 5.436240 5.220047 47 H 4.008903 4.725185 5.635942 5.959917 5.408476 48 H 2.672600 3.194831 3.928991 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482895 0.000000 33 H 3.112245 4.160469 0.000000 34 H 4.435466 4.996797 4.958466 0.000000 35 H 2.825996 7.126523 4.790448 3.490807 0.000000 36 H 7.857972 8.771378 8.579790 5.241496 5.210260 37 H 9.128996 8.364745 9.264203 5.641414 6.806715 38 H 11.025333 9.093951 10.880831 7.025200 8.932630 39 H 9.443167 7.358175 9.480583 5.016928 8.082130 40 H 7.133660 6.456172 7.577627 2.763086 5.631884 41 H 3.363282 5.287753 4.219856 3.180644 4.520109 42 H 3.383829 7.994933 4.832751 6.932980 6.050649 43 H 2.132292 8.009895 4.112024 6.554897 4.560616 44 H 2.795309 5.157565 2.687361 3.642218 2.566857 45 H 4.096930 4.596025 3.788589 2.556638 3.026865 46 H 4.243609 7.405500 6.247098 2.661305 3.059937 47 H 4.431358 8.590080 6.841748 3.892249 2.515893 48 H 3.072643 7.889589 5.747145 3.761484 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.708963 2.456765 0.000000 39 H 6.282172 4.950989 4.296782 0.000000 40 H 4.743672 4.291548 4.950568 2.471005 0.000000 41 H 8.225205 8.821400 10.108569 7.363659 5.465961 42 H 11.090125 12.235507 13.915578 11.593464 9.509840 43 H 9.718462 11.143374 13.114912 11.547355 9.242553 44 H 6.059212 7.091721 9.038642 8.290389 6.109050 45 H 4.860835 5.513353 7.322329 6.659584 4.598540 46 H 5.801922 6.886829 8.469247 6.397690 4.060238 47 H 5.352716 6.962151 8.867017 7.550166 5.159842 48 H 6.692486 8.111265 9.929695 8.104806 5.718796 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525153 0.000000 44 H 4.472554 5.967128 4.508146 0.000000 45 H 4.571874 7.185463 6.066510 1.770685 0.000000 46 H 3.490951 6.390443 6.053686 4.763563 4.408175 47 H 4.893988 6.873573 5.987126 4.914543 4.827103 48 H 3.557200 5.135110 4.549721 4.420187 4.743270 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724396 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778985905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000021 0.000019 -0.000025 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2201 1118. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 0.000000241 0.000000135 2 9 0.000000578 0.000000590 0.000000399 3 9 0.000000580 0.000000488 -0.000000264 4 8 0.000000381 -0.000000547 0.000000347 5 7 -0.000000274 0.000000882 0.000000228 6 7 0.000001084 -0.000000541 0.000000551 7 7 0.000000756 -0.000000069 0.000000503 8 7 -0.000000861 0.000000313 -0.000000702 9 7 -0.000000672 -0.000001305 -0.000000952 10 6 0.000000059 -0.000000504 0.000000646 11 6 -0.000000017 -0.000000727 0.000000902 12 6 0.000000420 -0.000000738 -0.000000092 13 6 -0.000000594 0.000000999 -0.000000004 14 6 0.000000417 0.000000543 0.000000160 15 6 -0.000000405 0.000000836 0.000000005 16 6 0.000000910 -0.000000400 -0.000000023 17 6 -0.000000312 -0.000000001 -0.000000383 18 6 -0.000000062 -0.000000386 0.000000240 19 6 -0.000000270 -0.000001442 -0.000000354 20 6 -0.000000258 -0.000000406 -0.000000411 21 6 -0.000000234 -0.000000785 -0.000000541 22 6 -0.000000078 -0.000001028 -0.000000675 23 6 -0.000000430 -0.000000937 -0.000000443 24 6 -0.000000645 -0.000000634 -0.000000468 25 6 -0.000000107 -0.000000552 -0.000000373 26 6 -0.000000095 0.000000588 0.000000174 27 6 0.000000567 0.000000275 -0.000000175 28 6 -0.000000803 0.000000836 0.000001029 29 6 0.000000472 0.000000949 -0.000000150 30 6 0.000000508 0.000000783 0.000000388 31 6 -0.000000078 0.000000751 0.000000593 32 1 0.000000470 -0.000000459 0.000000474 33 1 0.000000540 0.000000479 0.000000608 34 1 0.000000026 -0.000000076 -0.000000132 35 1 -0.000000069 0.000000727 -0.000000009 36 1 -0.000000152 -0.000000172 -0.000000175 37 1 -0.000000222 -0.000000679 -0.000000165 38 1 -0.000000334 -0.000001085 -0.000000401 39 1 -0.000000373 -0.000000850 -0.000000598 40 1 -0.000000245 -0.000000396 -0.000000424 41 1 -0.000000104 0.000000418 -0.000000081 42 1 0.000000181 0.000001015 0.000000463 43 1 0.000000239 0.000001057 0.000000539 44 1 0.000000161 0.000000360 0.000000157 45 1 0.000000133 0.000000084 0.000000367 46 1 -0.000000175 0.000000389 -0.000000321 47 1 -0.000000233 0.000000535 -0.000000314 48 1 -0.000000103 0.000000582 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000818 RMS 0.000000158 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 64 DE= 8.50D-11 DEPred=-4.56D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00251 0.00299 0.00325 0.00396 0.00788 Eigenvalues --- 0.00996 0.01027 0.01097 0.01543 0.01657 Eigenvalues --- 0.01825 0.01913 0.01994 0.02115 0.02126 Eigenvalues --- 0.02176 0.02191 0.02219 0.02223 0.02232 Eigenvalues --- 0.02237 0.02244 0.02257 0.02263 0.02274 Eigenvalues --- 0.02289 0.02300 0.02333 0.02349 0.02431 Eigenvalues --- 0.02510 0.02573 0.02778 0.03324 0.04413 Eigenvalues --- 0.04754 0.05008 0.05136 0.05432 0.05530 Eigenvalues --- 0.05613 0.05996 0.06671 0.06875 0.07351 Eigenvalues --- 0.07423 0.08467 0.08698 0.09569 0.12691 Eigenvalues --- 0.15093 0.15379 0.15823 0.15942 0.15982 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16012 Eigenvalues --- 0.16041 0.16071 0.16244 0.17414 0.18116 Eigenvalues --- 0.18954 0.19312 0.21084 0.21866 0.22048 Eigenvalues --- 0.22600 0.23093 0.23295 0.23340 0.23737 Eigenvalues --- 0.24131 0.24575 0.24887 0.24981 0.24997 Eigenvalues --- 0.25063 0.25719 0.25871 0.26053 0.26697 Eigenvalues --- 0.28552 0.29510 0.29778 0.30336 0.31885 Eigenvalues --- 0.33211 0.33801 0.34017 0.34586 0.34702 Eigenvalues --- 0.34897 0.34946 0.35054 0.35435 0.35512 Eigenvalues --- 0.35555 0.35570 0.35600 0.35604 0.35670 Eigenvalues --- 0.35940 0.36055 0.36210 0.36279 0.36507 Eigenvalues --- 0.38300 0.40407 0.41019 0.42711 0.43002 Eigenvalues --- 0.43273 0.43679 0.46003 0.46140 0.46600 Eigenvalues --- 0.46990 0.47297 0.47631 0.47962 0.48277 Eigenvalues --- 0.48639 0.49082 0.50571 0.51314 0.52160 Eigenvalues --- 0.52890 0.53498 0.53949 0.56132 0.59908 Eigenvalues --- 0.64433 0.67283 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.70753414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52503 0.47497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.199235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976547 7.927038 6.670898 2 9 0 -1.997761 10.815081 2.821741 3 9 0 2.359754 9.388052 -0.061906 4 8 0 1.085629 8.421247 4.461239 5 7 0 1.126760 11.192994 5.092107 6 7 0 2.133658 10.914670 5.950891 7 7 0 2.715815 12.606104 4.574906 8 7 0 -0.490482 7.381930 6.489617 9 7 0 3.766023 4.254046 11.994196 10 6 0 3.058688 11.785240 5.601518 11 6 0 1.495581 12.200629 4.282497 12 6 0 -0.102820 10.428000 5.112369 13 6 0 -0.055574 9.191730 4.175586 14 6 0 -1.349478 8.336409 4.371340 15 6 0 -1.363201 7.113821 3.443060 16 6 0 -1.475572 7.878474 5.801367 17 6 0 -2.192667 7.231333 8.033143 18 6 0 -0.873232 7.015052 7.765432 19 6 0 2.983997 4.723181 11.281802 20 6 0 0.122015 6.432873 8.683170 21 6 0 -0.114131 6.374147 10.060774 22 6 0 0.817856 5.812406 10.915238 23 6 0 2.013694 5.303850 10.399534 24 6 0 2.264818 5.364853 9.026410 25 6 0 1.323760 5.925764 8.179826 26 6 0 0.065315 9.651161 2.725981 27 6 0 1.174704 9.300943 1.960743 28 6 0 1.276535 9.742015 0.653135 29 6 0 0.310464 10.530603 0.055140 30 6 0 -0.801524 10.887476 0.807233 31 6 0 -0.900507 10.445486 2.113002 32 1 0 4.012316 11.835312 6.108010 33 1 0 0.851215 12.602843 3.514204 34 1 0 0.925573 7.985654 5.320496 35 1 0 -2.207847 8.969381 4.137406 36 1 0 -2.742822 7.006237 8.933933 37 1 0 -1.027296 6.785562 10.475290 38 1 0 0.628437 5.772848 11.981492 39 1 0 3.192685 4.971009 8.628282 40 1 0 1.513335 5.968163 7.114570 41 1 0 1.952451 8.686522 2.392898 42 1 0 0.429446 10.854611 -0.971499 43 1 0 -1.592430 11.502710 0.395392 44 1 0 -0.928579 11.082706 4.834563 45 1 0 -0.245221 10.104493 6.142785 46 1 0 -0.478073 6.499642 3.616361 47 1 0 -2.251495 6.506122 3.627332 48 1 0 -1.372626 7.422587 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910684 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476877 3.880724 5.598388 2.842933 0.000000 6 N 5.963099 5.183640 6.207690 3.087812 1.352338 7 N 7.660929 5.338460 5.655322 4.492600 2.188486 8 N 2.551573 5.245163 7.420973 2.771033 4.369522 9 N 9.342945 12.665004 13.178969 9.016403 10.136742 10 C 7.242469 5.851158 6.189458 4.063206 2.083890 11 C 6.630835 4.031996 5.247020 3.805751 1.344183 12 C 4.116082 2.997934 5.823992 2.421453 1.448273 13 C 4.044516 2.870585 4.881465 1.406267 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848550 15 C 3.699074 3.806314 5.596187 2.956826 5.055583 16 C 1.735330 4.215983 7.167044 2.941138 4.273315 17 C 1.718774 6.327713 9.534453 4.992156 5.946684 18 C 2.540405 6.335997 8.794916 4.090502 5.348068 19 C 8.188603 11.554297 12.281304 7.987464 9.144404 20 C 3.985330 7.619288 9.498258 4.765174 6.046817 21 C 4.700655 8.699055 10.847690 6.081516 7.031980 22 C 6.073186 9.922658 11.647334 6.966481 7.934419 23 C 6.759168 10.192565 11.235756 6.770733 7.977308 24 C 6.291672 9.293680 9.939448 5.618969 7.123282 25 C 4.977410 7.977907 8.999271 4.484644 6.108726 26 C 5.271423 2.370688 3.620220 2.358994 3.017030 27 C 6.426979 3.619180 2.345856 2.652222 3.658907 28 C 7.589224 4.071283 1.345338 4.035162 4.672500 29 C 7.832704 3.614266 2.349193 4.946107 5.145497 30 C 6.919356 2.344028 3.605184 4.795351 4.708691 31 C 5.605973 1.357526 4.059273 3.681915 3.680170 32 H 8.027182 6.925421 6.840169 4.788861 3.125870 33 H 6.817597 3.433986 5.039756 4.293899 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221749 35 H 2.845340 2.276339 6.218720 3.354445 4.120135 36 H 2.454350 7.240256 10.612938 6.055104 6.874753 37 H 4.424471 8.703772 11.370029 6.580937 7.283136 38 H 6.770439 10.780634 12.692935 7.986066 8.780087 39 H 7.115398 9.737034 9.783835 5.805866 7.448871 40 H 4.918646 7.365377 7.994615 3.638780 5.615928 41 H 6.570626 4.507643 2.585363 2.258271 3.774904 42 H 8.864406 4.503506 2.589255 5.988863 6.112943 43 H 7.354128 2.554271 4.505625 5.761816 5.435904 44 H 4.186233 2.294826 6.136806 3.358537 2.074346 45 H 3.532755 3.821736 6.767376 2.726183 2.042324 46 H 4.196431 4.643693 5.470450 2.617546 5.175023 47 H 3.436277 4.390955 6.571120 3.936941 5.960281 48 H 4.593242 3.475727 4.882343 3.362091 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433576 6.421718 0.000000 9 N 9.140572 11.220770 7.629016 0.000000 10 C 1.317434 1.358423 5.724899 9.903814 0.000000 11 C 2.200994 1.318668 5.660008 11.303690 2.087024 12 C 2.437581 3.602458 3.365359 10.022235 3.475125 13 C 3.303478 4.415654 2.969724 10.005798 4.296301 14 C 4.612445 5.899012 2.477096 10.046988 5.730593 15 C 5.741402 6.934307 3.180414 10.373484 6.784850 16 C 4.718833 6.436025 1.300248 8.886052 5.988511 17 C 6.051433 8.058584 2.302734 7.749850 7.363939 18 C 5.247948 7.370249 1.381593 6.857718 6.549595 19 C 8.214391 10.353494 6.488913 1.157220 9.063326 20 C 5.621260 7.855852 2.467293 5.384141 6.838747 21 C 6.523806 8.771581 3.729668 4.825820 7.696211 22 C 7.239418 9.484535 4.874554 3.504900 8.302511 23 C 7.161432 9.367080 5.086921 2.591465 8.131505 24 C 6.346376 8.512050 4.253892 3.506460 7.319937 25 C 5.523882 7.717526 2.875535 4.827909 6.632579 26 C 4.034172 4.378968 4.429818 11.345656 4.667257 27 C 4.409648 4.486977 5.192895 11.526331 4.793368 28 C 5.493269 5.065059 6.538875 12.842703 5.642458 29 C 6.183157 5.524645 7.208201 13.923977 6.315787 30 C 5.922267 5.433297 6.683943 13.784521 6.220320 31 C 4.914843 4.879245 5.358009 12.559794 5.444255 32 H 2.098004 2.150684 6.344559 9.601221 1.080948 33 H 3.229866 2.145189 6.157204 12.251889 3.146155 34 H 3.230480 5.010931 1.933014 8.156674 4.366463 35 H 5.091320 6.136742 3.316962 10.938494 6.148908 36 H 6.924915 8.953008 3.344975 7.700963 8.222005 37 H 6.892848 9.094181 4.065638 5.629525 8.089851 38 H 8.066732 10.291164 5.831107 3.485881 9.097200 39 H 6.604322 8.657479 4.894093 3.488858 7.457412 40 H 5.119265 7.208197 2.530728 5.641237 6.206111 41 H 4.201999 4.550495 4.944997 10.729437 4.595765 42 H 7.129336 6.249626 8.280944 14.926803 7.140276 43 H 6.715139 6.103015 7.438730 14.689738 6.986878 44 H 3.263698 3.958506 4.077607 10.951267 4.120688 45 H 2.520372 4.181391 2.755503 9.195478 3.746156 46 H 5.635924 6.957629 3.005693 9.656251 6.662362 47 H 6.638057 7.923500 3.472879 10.549256 7.743678 48 H 6.092837 6.951966 4.187336 11.338515 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976449 2.526697 1.506845 2.481720 17 C 7.236327 4.808021 4.826082 3.916754 4.665907 18 C 6.680742 4.390955 4.277088 3.673235 4.351175 19 C 10.349777 8.951832 8.927778 8.921262 9.276808 20 C 7.383740 5.363041 5.287829 4.937673 5.488926 21 C 8.362270 6.396918 6.525154 6.143795 6.775059 22 C 9.233741 7.471589 7.589836 7.341017 7.892030 23 C 9.233209 7.660983 7.624632 7.539660 7.941785 24 C 8.356092 6.823554 6.599977 6.600224 6.884417 25 C 7.388683 5.631568 5.348180 5.240418 5.573885 26 C 3.311826 2.515272 1.525467 2.537207 2.998826 27 C 3.728496 3.582607 2.535950 3.621160 3.663568 28 C 4.389195 4.717835 3.805916 4.764108 4.653955 29 C 4.697237 5.075126 4.347948 5.118543 5.094464 30 C 4.367896 4.385601 3.844190 4.417132 4.637191 31 C 3.678107 3.103677 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222118 6.633790 7.634829 33 H 1.080397 2.862561 3.591014 4.876493 5.919295 34 H 4.378169 2.658188 1.930825 2.489937 3.085992 35 H 4.917051 2.740303 2.164064 1.091867 2.153751 36 H 8.159757 5.769093 5.885537 4.952577 5.662563 37 H 8.604566 6.548506 6.813234 6.306119 7.047896 38 H 10.066918 8.330068 8.549198 8.270333 8.869591 39 H 8.604268 7.280161 6.942058 7.076632 7.227328 40 H 6.845771 5.148874 4.635783 4.618398 4.802809 41 H 4.016001 3.827846 2.732284 3.865171 3.817037 42 H 5.527466 6.121989 5.430737 6.168617 6.057674 43 H 5.013231 5.061997 4.689608 5.088482 5.348194 44 H 2.726001 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735603 4.181210 46 H 6.069621 4.220290 2.781830 2.168653 1.091192 47 H 6.848156 4.712035 3.512143 2.171897 1.091935 48 H 5.883319 4.245125 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717951 3.027601 2.501118 3.716853 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434246 2.792678 24 C 5.541634 4.933508 3.763055 2.452704 2.418695 25 C 4.160096 3.753836 2.486975 3.718178 1.398108 26 C 3.869723 6.254600 5.764200 10.295911 6.771167 27 C 4.878296 7.245448 6.566106 10.540949 7.384105 28 C 6.127901 8.532492 7.914707 11.877402 8.761552 29 C 6.575929 8.988848 8.556216 12.919438 9.553523 30 C 5.869396 8.216839 7.963500 12.729701 9.095427 31 C 4.530374 6.859193 6.612003 11.484818 7.766191 32 H 6.772555 7.962699 7.060490 8.854827 7.138084 33 H 5.741490 7.651088 7.229803 11.268248 8.081984 34 H 2.451167 4.201295 3.186766 7.100564 3.790041 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932391 37 H 4.820888 2.742423 2.723919 4.581959 2.158008 38 H 6.859625 5.067076 4.644701 2.672084 3.401621 39 H 6.183641 5.870713 4.631879 2.673226 3.401334 40 H 3.782506 4.021670 2.686131 4.591149 2.147611 41 H 4.901219 7.149262 6.296222 9.786970 6.927983 42 H 7.639254 10.054213 9.631881 13.937846 10.623507 43 H 6.509479 8.771556 8.658742 13.616888 9.865588 44 H 3.391315 5.163518 5.013867 9.865025 6.126702 45 H 2.566221 3.952348 3.545705 8.111465 4.479867 46 H 2.769555 4.794077 4.199594 8.596553 5.102658 47 H 2.685487 4.465486 4.391184 9.443526 5.585733 48 H 3.436835 5.699233 5.407527 10.257499 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035559 9.075588 9.032094 7.931309 6.723593 27 C 8.708487 9.616664 9.375173 8.161177 7.077503 28 C 10.088615 10.998317 10.734664 9.499894 8.439022 29 C 10.842930 11.851606 11.714369 10.535092 9.393713 30 C 10.318462 11.425869 11.450527 10.366132 9.137316 31 C 8.964445 10.094432 10.178193 9.144798 7.885531 32 H 7.904191 8.342027 8.066701 7.310106 6.814948 33 H 9.087691 10.044225 10.101209 9.207127 8.159333 34 H 5.113529 6.002978 5.845743 4.732438 3.546473 35 H 6.797438 8.066001 8.394747 7.543189 6.170657 36 H 2.929049 4.246084 5.260281 5.270593 4.274715 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271285 9.065216 8.692091 7.425264 6.442482 42 H 11.919777 12.917786 12.752301 11.552671 10.432645 43 H 11.041157 12.200664 12.309056 11.271474 10.010190 44 H 7.081465 8.234119 8.545236 7.775810 6.546593 45 H 5.411405 6.506032 6.802116 6.089317 4.906426 46 H 6.455901 7.444819 7.324634 6.170885 4.939753 47 H 6.780481 7.938245 8.093209 7.130892 5.817600 48 H 7.837395 8.942063 8.944576 7.837188 6.554260 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628045 6.451515 7.214098 7.222858 33 H 3.154577 3.663390 4.068286 4.068380 3.605790 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092296 36 H 7.308894 8.320942 9.602674 10.028793 9.212813 37 H 8.334102 9.147320 10.512992 11.153227 10.504666 38 H 10.051015 10.637729 12.021065 12.844268 12.372076 39 H 8.156067 8.202235 9.488788 10.616735 10.589008 40 H 5.909395 6.146871 7.486533 8.491072 8.327107 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968192 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319657 3.649661 4.729941 5.436243 5.220048 47 H 4.008905 4.725186 5.635943 5.959920 5.408478 48 H 2.672602 3.194833 3.928992 4.239615 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482865 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996801 4.958493 0.000000 35 H 2.825993 7.126518 4.790437 3.490808 0.000000 36 H 7.857968 8.771414 8.579776 5.241499 5.210260 37 H 9.129019 8.364855 9.264247 5.641438 6.806727 38 H 11.025348 9.094059 10.880874 7.025217 8.932637 39 H 9.443146 7.358140 9.480568 5.016905 8.082121 40 H 7.133634 6.456121 7.577599 2.763048 5.631874 41 H 3.363282 5.287720 4.219907 3.180649 4.520110 42 H 3.383830 7.994884 4.832777 6.932983 6.050646 43 H 2.132291 8.009856 4.112016 6.554897 4.560611 44 H 2.795305 5.157570 2.687346 3.642217 2.566846 45 H 4.096929 4.596037 3.788583 2.556638 3.026867 46 H 4.243610 7.405490 6.247119 2.661302 3.059937 47 H 4.431360 8.590073 6.841755 3.892247 2.515895 48 H 3.072648 7.889572 5.747162 3.761484 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316788 0.000000 38 H 4.708954 2.456763 0.000000 39 H 6.282183 4.950988 4.296781 0.000000 40 H 4.743686 4.291548 4.950568 2.471004 0.000000 41 H 8.225211 8.821429 10.108593 7.363643 5.465939 42 H 11.090124 12.235532 13.915598 11.593449 9.509821 43 H 9.718455 11.143393 13.114926 11.547334 9.242529 44 H 6.059201 7.091756 9.038667 8.290354 6.109004 45 H 4.860835 5.513397 7.322358 6.659546 4.598490 46 H 5.801923 6.886821 8.469239 6.397698 4.060251 47 H 5.352713 6.962132 8.867000 7.550177 5.159862 48 H 6.692486 8.111262 9.929690 8.104809 5.718802 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967127 4.508141 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490952 6.390446 6.053687 4.763554 4.408173 47 H 4.893989 6.873576 5.987128 4.914534 4.827103 48 H 3.557201 5.135113 4.549724 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780461217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000028 -0.000005 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3144 1481. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1365 734. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 0.000000213 -0.000000109 2 9 0.000000141 0.000000763 0.000000439 3 9 0.000000019 0.000000652 0.000000182 4 8 -0.000000030 0.000000108 -0.000000032 5 7 0.000000552 -0.000000367 0.000000904 6 7 -0.000000091 -0.000000099 -0.000000026 7 7 0.000000931 0.000000023 0.000000692 8 7 -0.000000244 0.000000011 -0.000000190 9 7 -0.000000394 -0.000001514 -0.000000608 10 6 0.000000321 -0.000000363 0.000000586 11 6 0.000000115 -0.000000248 0.000000525 12 6 0.000000435 0.000000446 0.000000342 13 6 0.000000010 0.000000078 0.000000097 14 6 -0.000000035 0.000000478 -0.000000064 15 6 -0.000000231 0.000000463 -0.000000253 16 6 0.000000113 0.000000064 -0.000000026 17 6 -0.000000015 -0.000000170 -0.000000157 18 6 -0.000000170 -0.000000200 -0.000000248 19 6 -0.000000614 -0.000001145 -0.000000804 20 6 -0.000000224 -0.000000479 -0.000000491 21 6 -0.000000209 -0.000000704 -0.000000248 22 6 -0.000000314 -0.000000886 -0.000000395 23 6 -0.000000240 -0.000001049 -0.000000556 24 6 -0.000000372 -0.000000852 -0.000000456 25 6 -0.000000333 -0.000000540 -0.000000392 26 6 0.000000090 0.000000501 0.000000184 27 6 -0.000000062 0.000000471 0.000000298 28 6 0.000000278 0.000000656 -0.000000055 29 6 0.000000142 0.000000885 0.000000394 30 6 0.000000166 0.000000887 0.000000505 31 6 0.000000485 0.000000603 0.000000066 32 1 0.000000426 -0.000000531 0.000000538 33 1 0.000000444 0.000000310 0.000000530 34 1 -0.000000076 -0.000000034 -0.000000097 35 1 0.000000082 0.000000499 0.000000119 36 1 -0.000000223 -0.000000171 -0.000000220 37 1 -0.000000167 -0.000000615 -0.000000255 38 1 -0.000000287 -0.000001039 -0.000000455 39 1 -0.000000452 -0.000000873 -0.000000594 40 1 -0.000000307 -0.000000461 -0.000000392 41 1 0.000000028 0.000000273 0.000000025 42 1 0.000000263 0.000001020 0.000000353 43 1 0.000000357 0.000001033 0.000000488 44 1 0.000000310 0.000000224 0.000000461 45 1 0.000000177 -0.000000059 0.000000166 46 1 -0.000000254 0.000000406 -0.000000309 47 1 -0.000000235 0.000000627 -0.000000310 48 1 -0.000000159 0.000000704 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000073 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 65 DE= -1.77D-11 DEPred=-5.20D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00121 0.00266 0.00305 0.00387 0.00789 Eigenvalues --- 0.00977 0.01071 0.01167 0.01535 0.01651 Eigenvalues --- 0.01824 0.01909 0.02002 0.02113 0.02125 Eigenvalues --- 0.02176 0.02190 0.02219 0.02222 0.02232 Eigenvalues --- 0.02237 0.02244 0.02257 0.02263 0.02274 Eigenvalues --- 0.02290 0.02299 0.02327 0.02341 0.02436 Eigenvalues --- 0.02510 0.02570 0.02822 0.03313 0.04453 Eigenvalues --- 0.04753 0.04894 0.05124 0.05457 0.05532 Eigenvalues --- 0.05613 0.06000 0.06531 0.06690 0.06928 Eigenvalues --- 0.07343 0.08474 0.08696 0.09548 0.12639 Eigenvalues --- 0.15008 0.15629 0.15812 0.15926 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16040 0.16099 0.16238 0.17394 0.17928 Eigenvalues --- 0.18989 0.19331 0.20962 0.21979 0.22185 Eigenvalues --- 0.22653 0.23088 0.23249 0.23375 0.23721 Eigenvalues --- 0.24119 0.24533 0.24864 0.24973 0.25004 Eigenvalues --- 0.25062 0.25585 0.25781 0.26050 0.26836 Eigenvalues --- 0.28562 0.29501 0.29730 0.30350 0.31616 Eigenvalues --- 0.33216 0.33852 0.33960 0.34581 0.34696 Eigenvalues --- 0.34830 0.34972 0.35042 0.35490 0.35521 Eigenvalues --- 0.35567 0.35586 0.35594 0.35604 0.35737 Eigenvalues --- 0.35950 0.36079 0.36274 0.36291 0.36897 Eigenvalues --- 0.38377 0.40467 0.41039 0.42825 0.42972 Eigenvalues --- 0.43343 0.43781 0.46124 0.46344 0.46660 Eigenvalues --- 0.46964 0.47316 0.47693 0.48014 0.48480 Eigenvalues --- 0.48678 0.49189 0.50916 0.51232 0.52766 Eigenvalues --- 0.52967 0.53919 0.54846 0.56118 0.60143 Eigenvalues --- 0.64207 0.67399 1.30586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.98851240D-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: 0.55206 0.44794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 3.14062 D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 -0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.816902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927027 6.670894 2 9 0 -1.997765 10.815081 2.821737 3 9 0 2.359753 9.388052 -0.061906 4 8 0 1.085625 8.421251 4.461239 5 7 0 1.126759 11.192989 5.092116 6 7 0 2.133641 10.914667 5.950919 7 7 0 2.715831 12.606084 4.574926 8 7 0 -0.490483 7.381932 6.489614 9 7 0 3.766034 4.254062 11.994192 10 6 0 3.058681 11.785228 5.601553 11 6 0 1.495600 12.200612 4.282500 12 6 0 -0.102826 10.428003 5.112366 13 6 0 -0.055579 9.191732 4.175585 14 6 0 -1.349482 8.336410 4.371338 15 6 0 -1.363205 7.113823 3.443056 16 6 0 -1.475574 7.878472 5.801364 17 6 0 -2.192668 7.231324 8.033139 18 6 0 -0.873232 7.015051 7.765428 19 6 0 2.984006 4.723194 11.281798 20 6 0 0.122017 6.432875 8.683166 21 6 0 -0.114121 6.374162 10.060772 22 6 0 0.817868 5.812425 10.915236 23 6 0 2.013701 5.303859 10.399530 24 6 0 2.264818 5.364848 9.026403 25 6 0 1.323758 5.925756 8.179820 26 6 0 0.065311 9.651162 2.725979 27 6 0 1.174701 9.300944 1.960742 28 6 0 1.276534 9.742015 0.653134 29 6 0 0.310463 10.530603 0.055138 30 6 0 -0.801526 10.887476 0.807230 31 6 0 -0.900510 10.445486 2.112999 32 1 0 4.012301 11.835300 6.108061 33 1 0 0.851249 12.602821 3.514192 34 1 0 0.925570 7.985658 5.320496 35 1 0 -2.207851 8.969382 4.137406 36 1 0 -2.742823 7.006223 8.933928 37 1 0 -1.027282 6.785586 10.475289 38 1 0 0.628455 5.772878 11.981491 39 1 0 3.192680 4.970996 8.628274 40 1 0 1.513327 5.968145 7.114562 41 1 0 1.952447 8.686523 2.392898 42 1 0 0.429446 10.854611 -0.971501 43 1 0 -1.592431 11.502710 0.395388 44 1 0 -0.928580 11.082713 4.834553 45 1 0 -0.245237 10.104497 6.142781 46 1 0 -0.478076 6.499645 3.616354 47 1 0 -2.251499 6.506123 3.627328 48 1 0 -1.372632 7.422591 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476878 3.880733 5.598394 2.842926 0.000000 6 N 5.963088 5.183649 6.207716 3.087816 1.352337 7 N 7.660931 5.338479 5.655328 4.492585 2.188486 8 N 2.551573 5.245163 7.420969 2.771030 4.369511 9 N 9.342945 12.665002 13.178960 9.016398 10.136722 10 C 7.242460 5.851172 6.189485 4.063202 2.083890 11 C 6.630844 4.032013 5.247010 3.805732 1.344183 12 C 4.116088 2.997934 5.823992 2.421453 1.448272 13 C 4.044518 2.870585 4.881465 1.406266 2.498596 14 C 2.846560 2.994218 5.875204 2.438243 3.848549 15 C 3.699071 3.806312 5.596186 2.956828 5.055582 16 C 1.735330 4.215986 7.167043 2.941137 4.273312 17 C 1.718774 6.327718 9.534452 4.992154 5.946680 18 C 2.540405 6.335999 8.794912 4.090499 5.348058 19 C 8.188603 11.554296 12.281295 7.987458 9.144385 20 C 3.985330 7.619288 9.498253 4.765170 6.046803 21 C 4.700656 8.699052 10.847681 6.081507 7.031956 22 C 6.073186 9.922655 11.647324 6.966473 7.934394 23 C 6.759168 10.192565 11.235748 6.770728 7.977290 24 C 6.291671 9.293683 9.939444 5.618970 7.123273 25 C 4.977408 7.977911 8.999269 4.484646 6.108720 26 C 5.271425 2.370688 3.620220 2.358994 3.017035 27 C 6.426980 3.619180 2.345856 2.652222 3.658912 28 C 7.589226 4.071283 1.345338 4.035162 4.672507 29 C 7.832707 3.614266 2.349193 4.946107 5.145507 30 C 6.919360 2.344028 3.605184 4.795351 4.708701 31 C 5.605978 1.357526 4.059273 3.681915 3.680179 32 H 8.027168 6.925436 6.840207 4.788861 3.125870 33 H 6.817615 3.434005 5.039722 4.293875 2.133865 34 H 4.129595 4.774444 5.744027 0.976566 3.221739 35 H 2.845341 2.276341 6.218722 3.354445 4.120136 36 H 2.454350 7.240262 10.612937 6.055102 6.874750 37 H 4.424473 8.703765 11.370018 6.580925 7.283107 38 H 6.770440 10.780628 12.692923 7.986055 8.780057 39 H 7.115397 9.737039 9.783833 5.805870 7.448868 40 H 4.918644 7.365385 7.994617 3.638788 5.615934 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112953 43 H 7.354133 2.554271 4.505625 5.761816 5.435915 44 H 4.186250 2.294824 6.136800 3.358536 2.074347 45 H 3.532754 3.821730 6.767378 2.726187 2.042323 46 H 4.196428 4.643690 5.470445 2.617549 5.175021 47 H 3.436272 4.390954 6.571119 3.936943 5.960280 48 H 4.593239 3.475722 4.882343 3.362096 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433559 6.421701 0.000000 9 N 9.140543 11.220726 7.629016 0.000000 10 C 1.317434 1.358423 5.724879 9.903770 0.000000 11 C 2.200994 1.318668 5.659997 11.303660 2.087024 12 C 2.437580 3.602459 3.365359 10.022232 3.475125 13 C 3.303483 4.415652 2.969722 10.005794 4.296304 14 C 4.612443 5.899011 2.477096 10.046988 5.730591 15 C 5.741404 6.934305 3.180416 10.373488 6.784852 16 C 4.718822 6.436019 1.300248 8.886052 5.988501 17 C 6.051414 8.058576 2.302734 7.749849 7.363921 18 C 5.247927 7.370232 1.381593 6.857717 6.549572 19 C 8.214361 10.353453 6.488912 1.157220 9.063282 20 C 5.621234 7.855826 2.467293 5.384141 6.838715 21 C 6.523765 8.771543 3.729667 4.825820 7.696164 22 C 7.239377 9.484492 4.874552 3.504900 8.302461 23 C 7.161403 9.367042 5.086921 2.591465 8.131464 24 C 6.346362 8.512024 4.253893 3.506460 7.319912 25 C 5.523870 7.717506 2.875537 4.827909 6.632559 26 C 4.034187 4.378975 4.429816 11.345652 4.667272 27 C 4.409669 4.486980 5.192893 11.526324 4.793387 28 C 5.493293 5.065069 6.538872 12.842696 5.642484 29 C 6.183180 5.524663 7.208199 13.923970 6.315814 30 C 5.922286 5.433318 6.683942 13.784517 6.220345 31 C 4.914858 4.879261 5.358008 12.559791 5.444274 32 H 2.098004 2.150684 6.344536 9.601165 1.080948 33 H 3.229866 2.145189 6.157197 12.251863 3.146155 34 H 3.230474 5.010912 1.933010 8.156670 4.366451 35 H 5.091318 6.136747 3.316961 10.938493 6.148909 36 H 6.924895 8.953002 3.344975 7.700962 8.221987 37 H 6.892799 9.094139 4.065635 5.629525 8.089798 38 H 8.066684 10.291115 5.831105 3.485881 9.097141 39 H 6.604319 8.657458 4.894095 3.488858 7.457396 40 H 5.119271 7.208189 2.530732 5.641237 6.206108 41 H 4.202020 4.550490 4.944993 10.729429 4.595780 42 H 7.129360 6.249645 8.280942 14.926796 7.140305 43 H 6.715157 6.103040 7.438730 14.689735 6.986903 44 H 3.263695 3.958509 4.077615 10.951269 4.120687 45 H 2.520367 4.181391 2.755504 9.195482 3.746153 46 H 5.635927 6.957621 3.005696 9.656256 6.662361 47 H 6.638056 7.923499 3.472881 10.549260 7.743677 48 H 6.092845 6.951969 4.187338 11.338519 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386879 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895155 3.919048 2.562067 1.535127 0.000000 16 C 5.460377 2.976451 2.526697 1.506845 2.481720 17 C 7.236328 4.808025 4.826083 3.916754 4.665906 18 C 6.680733 4.390957 4.277087 3.673235 4.351176 19 C 10.349749 8.951830 8.927775 8.921261 9.276811 20 C 7.383724 5.363041 5.287827 4.937673 5.488928 21 C 8.362245 6.396911 6.525148 6.143793 6.775063 22 C 9.233712 7.471581 7.589830 7.341015 7.892033 23 C 9.233184 7.660981 7.624629 7.539659 7.941788 24 C 8.356075 6.823559 6.599979 6.600226 6.884420 25 C 7.388671 5.631575 5.348183 5.240420 5.573886 26 C 3.311824 2.515273 1.525467 2.537207 2.998825 27 C 3.728487 3.582607 2.535950 3.621160 3.663566 28 C 4.389190 4.717835 3.805916 4.764108 4.653953 29 C 4.697241 5.075125 4.347948 5.118543 5.094462 30 C 4.367907 4.385601 3.844190 4.417133 4.637189 31 C 3.678117 3.103677 2.557356 3.122479 3.617059 32 H 3.130481 4.461632 5.222122 6.633789 7.634832 33 H 1.080397 2.862561 3.591004 4.876492 5.919288 34 H 4.378151 2.658188 1.930826 2.489937 3.085995 35 H 4.917057 2.740301 2.164064 1.091867 2.153751 36 H 8.159760 5.769098 5.885538 4.952578 5.662561 37 H 8.604538 6.548493 6.813224 6.306115 7.047900 38 H 10.066885 8.330056 8.549189 8.270330 8.869595 39 H 8.604254 7.280171 6.942063 7.076635 7.227329 40 H 6.845768 5.148890 4.635792 4.618402 4.802809 41 H 4.015984 3.827847 2.732284 3.865170 3.817037 42 H 5.527470 6.121989 5.430737 6.168617 6.057673 43 H 5.013247 5.061996 4.689608 5.088483 5.348192 44 H 2.726006 1.089814 2.184532 2.816719 4.228150 45 H 3.299221 1.089354 2.176918 2.735598 4.181208 46 H 6.069611 4.220291 2.781829 2.168653 1.091192 47 H 6.848154 4.712035 3.512143 2.171897 1.091935 48 H 5.883316 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717950 3.027603 2.501118 3.716852 1.398931 22 C 5.973283 4.402622 3.771925 2.452131 2.418947 23 C 6.320348 5.196967 4.266269 1.434245 2.792678 24 C 5.541634 4.933507 3.763055 2.452704 2.418695 25 C 4.160097 3.753834 2.486975 3.718178 1.398108 26 C 3.869723 6.254601 5.764199 10.295906 6.771164 27 C 4.878295 7.245447 6.566104 10.540942 7.384101 28 C 6.127901 8.532492 7.914705 11.877396 8.761549 29 C 6.575930 8.988850 8.556215 12.919432 9.553521 30 C 5.869397 8.216842 7.963501 12.729697 9.095426 31 C 4.530375 6.859196 6.612003 11.484815 7.766190 32 H 6.772542 7.962674 7.060460 8.854773 7.138044 33 H 5.741493 7.651098 7.229801 11.268224 8.081974 34 H 2.451166 4.201292 3.186763 7.100560 3.790037 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597066 2.932391 37 H 4.820886 2.742427 2.723919 4.581959 2.158008 38 H 6.859623 5.067078 4.644700 2.672083 3.401621 39 H 6.183643 5.870711 4.631879 2.673226 3.401334 40 H 3.782508 4.021667 2.686131 4.591149 2.147611 41 H 4.901217 7.149259 6.296218 9.786962 6.927978 42 H 7.639254 10.054214 9.631880 13.937839 10.623504 43 H 6.509481 8.771560 8.658743 13.616884 9.865588 44 H 3.391325 5.163533 5.013878 9.865028 6.126709 45 H 2.566219 3.952349 3.545707 8.111468 4.479870 46 H 2.769555 4.794076 4.199596 8.596558 5.102661 47 H 2.685486 4.465484 4.391184 9.443529 5.585735 48 H 3.436835 5.699232 5.407528 10.257502 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035553 9.075581 9.032090 7.931309 6.723595 27 C 8.708479 9.616655 9.375167 8.161175 7.077503 28 C 10.088608 10.998309 10.734658 9.499892 8.439021 29 C 10.842923 11.851599 11.714364 10.535091 9.393713 30 C 10.318457 11.425864 11.450524 10.366132 9.137318 31 C 8.964440 10.094427 10.178190 9.144799 7.885534 32 H 7.904133 8.341964 8.066649 7.310074 6.814922 33 H 9.087675 10.044205 10.101189 9.207112 8.159323 34 H 5.113520 6.002970 5.845739 4.732439 3.546475 35 H 6.797436 8.065998 8.394745 7.543190 6.170658 36 H 2.929053 4.246086 5.260280 5.270591 4.274712 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271276 9.065206 8.692084 7.425261 6.442480 42 H 11.919770 12.917779 12.752296 11.552669 10.432645 43 H 11.041153 12.200659 12.309054 11.271475 10.010193 44 H 7.081466 8.234119 8.545240 7.775820 6.546605 45 H 5.411399 6.506027 6.802120 6.089328 4.906439 46 H 6.455906 7.444825 7.324639 6.170888 4.939755 47 H 6.780486 7.938251 8.093212 7.130893 5.817600 48 H 7.837398 8.942067 8.944579 7.837191 6.554262 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638055 5.628072 6.451550 7.214133 7.222887 33 H 3.154563 3.663362 4.068259 4.068365 3.605789 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987790 5.044228 4.092299 36 H 7.308896 8.320941 9.602674 10.028795 9.212816 37 H 8.334093 9.147310 10.512982 11.153218 10.504658 38 H 10.051006 10.637718 12.021054 12.844258 12.372068 39 H 8.156070 8.202236 9.488789 10.616736 10.589011 40 H 5.909402 6.146876 7.486536 8.491077 8.327112 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735552 3.982120 4.913682 4.968185 4.034054 45 H 3.460707 4.489028 5.708188 6.127787 5.421312 46 H 3.319654 3.649657 4.729936 5.436238 5.220044 47 H 4.008904 4.725185 5.635942 5.959919 5.408478 48 H 2.672602 3.194834 3.928992 4.239613 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482886 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996790 4.958473 0.000000 35 H 2.825995 7.126518 4.790446 3.490808 0.000000 36 H 7.857972 8.771386 8.579790 5.241496 5.210260 37 H 9.129011 8.364789 9.264231 5.641427 6.806722 38 H 11.025341 9.093985 10.880851 7.025207 8.932633 39 H 9.443149 7.358120 9.480554 5.016909 8.082124 40 H 7.133641 6.456116 7.577595 2.763058 5.631877 41 H 3.363282 5.287743 4.219874 3.180648 4.520111 42 H 3.383830 7.994923 4.832763 6.932983 6.050649 43 H 2.132291 8.009886 4.112025 6.554897 4.560613 44 H 2.795300 5.157568 2.687354 3.642219 2.566850 45 H 4.096926 4.596033 3.788587 2.556642 3.026858 46 H 4.243606 7.405491 6.247103 2.661307 3.059937 47 H 4.431360 8.590073 6.841752 3.892249 2.515895 48 H 3.072645 7.889584 5.747154 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316798 0.000000 38 H 4.708958 2.456763 0.000000 39 H 6.282179 4.950988 4.296781 0.000000 40 H 4.743681 4.291548 4.950568 2.471004 0.000000 41 H 8.225208 8.821417 10.108581 7.363643 5.465942 42 H 11.090126 12.235523 13.915589 11.593449 9.509824 43 H 9.718460 11.143387 13.114919 11.547337 9.242535 44 H 6.059218 7.091752 9.038663 8.290367 6.109022 45 H 4.860837 5.513382 7.322349 6.659563 4.598512 46 H 5.801921 6.886827 8.469245 6.397700 4.060251 47 H 5.352710 6.962139 8.867007 7.550176 5.159858 48 H 6.692484 8.111264 9.929694 8.104812 5.718803 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967120 4.508135 0.000000 45 H 4.571881 7.185463 6.066504 1.770685 0.000000 46 H 3.490949 6.390441 6.053683 4.763557 4.408175 47 H 4.893989 6.873575 5.987127 4.914538 4.827099 48 H 3.557203 5.135112 4.549721 4.420181 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724397 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783132663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000015 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 0.000000242 0.000000004 2 9 0.000000271 0.000000712 0.000000377 3 9 0.000000112 0.000000628 0.000000107 4 8 0.000000006 0.000000072 -0.000000082 5 7 0.000000287 -0.000000004 0.000000221 6 7 0.000000510 -0.000000553 0.000000556 7 7 0.000000356 -0.000000321 0.000000700 8 7 -0.000000124 -0.000000074 -0.000000266 9 7 -0.000000479 -0.000001483 -0.000000698 10 6 0.000000399 -0.000000182 0.000000284 11 6 0.000000481 0.000000427 0.000000687 12 6 0.000000147 0.000000023 0.000000274 13 6 0.000000043 0.000000192 0.000000138 14 6 -0.000000023 0.000000385 -0.000000047 15 6 -0.000000193 0.000000538 -0.000000220 16 6 -0.000000000 0.000000134 -0.000000132 17 6 -0.000000122 -0.000000067 -0.000000216 18 6 -0.000000255 -0.000000275 -0.000000075 19 6 -0.000000440 -0.000001234 -0.000000634 20 6 -0.000000238 -0.000000468 -0.000000369 21 6 -0.000000253 -0.000000733 -0.000000331 22 6 -0.000000350 -0.000000979 -0.000000447 23 6 -0.000000331 -0.000001024 -0.000000503 24 6 -0.000000315 -0.000000769 -0.000000481 25 6 -0.000000286 -0.000000480 -0.000000429 26 6 0.000000181 0.000000460 0.000000188 27 6 0.000000138 0.000000461 0.000000035 28 6 0.000000012 0.000000688 0.000000264 29 6 0.000000271 0.000000834 0.000000322 30 6 0.000000286 0.000000893 0.000000329 31 6 0.000000119 0.000000718 0.000000342 32 1 0.000000368 -0.000000613 0.000000474 33 1 0.000000482 0.000000246 0.000000755 34 1 -0.000000106 -0.000000051 -0.000000080 35 1 0.000000067 0.000000533 0.000000089 36 1 -0.000000167 -0.000000159 -0.000000240 37 1 -0.000000200 -0.000000695 -0.000000278 38 1 -0.000000326 -0.000001129 -0.000000456 39 1 -0.000000392 -0.000000810 -0.000000591 40 1 -0.000000270 -0.000000365 -0.000000421 41 1 -0.000000002 0.000000296 0.000000015 42 1 0.000000243 0.000001020 0.000000382 43 1 0.000000325 0.000001050 0.000000494 44 1 0.000000317 0.000000248 0.000000424 45 1 0.000000187 -0.000000026 0.000000326 46 1 -0.000000240 0.000000385 -0.000000314 47 1 -0.000000254 0.000000612 -0.000000307 48 1 -0.000000153 0.000000701 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000101 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 66 DE= -1.41D-11 DEPred=-1.82D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00275 0.00308 0.00364 0.00465 0.00776 Eigenvalues --- 0.00930 0.00992 0.01071 0.01533 0.01652 Eigenvalues --- 0.01825 0.01914 0.02020 0.02113 0.02126 Eigenvalues --- 0.02176 0.02191 0.02218 0.02223 0.02232 Eigenvalues --- 0.02237 0.02246 0.02259 0.02263 0.02274 Eigenvalues --- 0.02290 0.02301 0.02324 0.02337 0.02423 Eigenvalues --- 0.02511 0.02575 0.02811 0.03318 0.04396 Eigenvalues --- 0.04723 0.05005 0.05154 0.05405 0.05543 Eigenvalues --- 0.05615 0.06009 0.06678 0.06881 0.07237 Eigenvalues --- 0.07576 0.08456 0.08730 0.09580 0.12642 Eigenvalues --- 0.15074 0.15333 0.15801 0.15929 0.15971 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16018 0.16052 0.16199 0.17477 0.17981 Eigenvalues --- 0.19030 0.19164 0.21204 0.21573 0.22021 Eigenvalues --- 0.22642 0.23053 0.23247 0.23350 0.23734 Eigenvalues --- 0.24130 0.24513 0.24851 0.24971 0.24991 Eigenvalues --- 0.25074 0.25616 0.25793 0.26130 0.26572 Eigenvalues --- 0.28347 0.29545 0.29746 0.30288 0.30899 Eigenvalues --- 0.33150 0.33825 0.34063 0.34518 0.34712 Eigenvalues --- 0.34773 0.34916 0.35029 0.35447 0.35506 Eigenvalues --- 0.35537 0.35565 0.35594 0.35601 0.35609 Eigenvalues --- 0.35929 0.36039 0.36247 0.36336 0.36731 Eigenvalues --- 0.38158 0.40133 0.40856 0.42364 0.42948 Eigenvalues --- 0.43054 0.43602 0.45836 0.46129 0.46650 Eigenvalues --- 0.47071 0.47307 0.47654 0.47963 0.47994 Eigenvalues --- 0.48558 0.48849 0.49986 0.51085 0.52285 Eigenvalues --- 0.52692 0.53396 0.53954 0.55709 0.59867 Eigenvalues --- 0.64227 0.67181 1.29853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.55288387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34002 0.65998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84752 0.00000 -0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 0.00000 -0.00000 2.61354 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 -0.00000 -0.00000 -0.00000 2.26184 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 0.00000 1.91619 A22 1.92459 0.00000 -0.00000 0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 -0.00000 1.94701 A28 1.93302 0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 -0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14053 A41 2.15915 0.00000 -0.00000 0.00000 0.00000 2.15915 A42 1.92826 0.00000 0.00000 -0.00000 0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 -0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 0.00000 2.09770 A53 2.07763 -0.00000 -0.00000 -0.00000 -0.00000 2.07763 A54 2.08984 0.00000 0.00000 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2.07446 -0.00000 -0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 -0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 -0.00000 -0.00000 -0.00000 -3.11388 D5 1.25576 -0.00000 -0.00000 0.00000 -0.00000 1.25576 D6 -0.85314 -0.00000 -0.00000 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0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.717055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976549 7.927033 6.670896 2 9 0 -1.997763 10.815081 2.821739 3 9 0 2.359753 9.388053 -0.061907 4 8 0 1.085627 8.421247 4.461238 5 7 0 1.126761 11.192990 5.092111 6 7 0 2.133653 10.914665 5.950901 7 7 0 2.715822 12.606096 4.574917 8 7 0 -0.490483 7.381929 6.489615 9 7 0 3.766028 4.254056 11.994196 10 6 0 3.058686 11.785233 5.601533 11 6 0 1.495588 12.200623 4.282501 12 6 0 -0.102822 10.428000 5.112368 13 6 0 -0.055576 9.191730 4.175585 14 6 0 -1.349480 8.336409 4.371339 15 6 0 -1.363204 7.113822 3.443057 16 6 0 -1.475573 7.878472 5.801365 17 6 0 -2.192668 7.231329 8.033141 18 6 0 -0.873232 7.015051 7.765430 19 6 0 2.984002 4.723189 11.281801 20 6 0 0.122016 6.432874 8.683168 21 6 0 -0.114127 6.374154 10.060773 22 6 0 0.817861 5.812415 10.915237 23 6 0 2.013698 5.303856 10.399533 24 6 0 2.264819 5.364852 9.026408 25 6 0 1.323760 5.925762 8.179824 26 6 0 0.065313 9.651162 2.725980 27 6 0 1.174702 9.300943 1.960742 28 6 0 1.276535 9.742015 0.653134 29 6 0 0.310464 10.530604 0.055139 30 6 0 -0.801524 10.887477 0.807232 31 6 0 -0.900509 10.445486 2.113001 32 1 0 4.012311 11.835303 6.108031 33 1 0 0.851227 12.602836 3.514204 34 1 0 0.925571 7.985654 5.320494 35 1 0 -2.207849 8.969381 4.137406 36 1 0 -2.742822 7.006232 8.933931 37 1 0 -1.027291 6.785572 10.475289 38 1 0 0.628444 5.772862 11.981492 39 1 0 3.192684 4.971006 8.628280 40 1 0 1.513332 5.968156 7.114567 41 1 0 1.952449 8.686522 2.392897 42 1 0 0.429446 10.854612 -0.971499 43 1 0 -1.592430 11.502712 0.395391 44 1 0 -0.928579 11.082708 4.834560 45 1 0 -0.245226 10.104492 6.142784 46 1 0 -0.478075 6.499643 3.616356 47 1 0 -2.251498 6.506122 3.627329 48 1 0 -1.372630 7.422589 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910687 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476877 3.880728 5.598390 2.842930 0.000000 6 N 5.963094 5.183644 6.207699 3.087813 1.352337 7 N 7.660929 5.338468 5.655327 4.492595 2.188487 8 N 2.551573 5.245163 7.420971 2.771032 4.369516 9 N 9.342945 12.665003 13.178966 9.016401 10.136730 10 C 7.242465 5.851164 6.189469 4.063205 2.083890 11 C 6.630838 4.032004 5.247019 3.805745 1.344183 12 C 4.116084 2.997935 5.823992 2.421453 1.448272 13 C 4.044517 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875205 2.438242 3.848550 15 C 3.699073 3.806314 5.596187 2.956827 5.055582 16 C 1.735330 4.215985 7.167044 2.941138 4.273313 17 C 1.718774 6.327715 9.534453 4.992155 5.946681 18 C 2.540405 6.335998 8.794915 4.090501 5.348062 19 C 8.188603 11.554296 12.281301 7.987462 9.144393 20 C 3.985330 7.619288 9.498257 4.765172 6.046809 21 C 4.700655 8.699053 10.847687 6.081513 7.031968 22 C 6.073186 9.922657 11.647330 6.966478 7.934406 23 C 6.759168 10.192565 11.235753 6.770731 7.977298 24 C 6.291672 9.293681 9.939447 5.618970 7.123275 25 C 4.977409 7.977909 8.999270 4.484645 6.108720 26 C 5.271424 2.370688 3.620220 2.358994 3.017032 27 C 6.426980 3.619180 2.345856 2.652222 3.658909 28 C 7.589225 4.071283 1.345338 4.035162 4.672503 29 C 7.832706 3.614266 2.349193 4.946107 5.145502 30 C 6.919358 2.344028 3.605184 4.795351 4.708695 31 C 5.605975 1.357526 4.059273 3.681915 3.680174 32 H 8.027176 6.925428 6.840184 4.788861 3.125869 33 H 6.817603 3.433995 5.039747 4.293891 2.133865 34 H 4.129596 4.774444 5.744027 0.976566 3.221745 35 H 2.845340 2.276340 6.218722 3.354444 4.120135 36 H 2.454349 7.240258 10.612938 6.055103 6.874750 37 H 4.424472 8.703769 11.370025 6.580932 7.283123 38 H 6.770440 10.780631 12.692930 7.986062 8.780072 39 H 7.115398 9.737036 9.783835 5.805867 7.448866 40 H 4.918646 7.365381 7.994617 3.638783 5.615928 41 H 6.570625 4.507643 2.585363 2.258270 3.774904 42 H 8.864408 4.503506 2.589255 5.988862 6.112947 43 H 7.354130 2.554271 4.505625 5.761816 5.435909 44 H 4.186239 2.294826 6.136805 3.358537 2.074347 45 H 3.532754 3.821735 6.767377 2.726184 2.042324 46 H 4.196430 4.643692 5.470448 2.617547 5.175022 47 H 3.436275 4.390955 6.571120 3.936942 5.960281 48 H 4.593240 3.475725 4.882344 3.362093 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421711 0.000000 9 N 9.140556 11.220748 7.629016 0.000000 10 C 1.317434 1.358423 5.724890 9.903792 0.000000 11 C 2.200994 1.318668 5.660003 11.303674 2.087024 12 C 2.437580 3.602458 3.365358 10.022232 3.475125 13 C 3.303479 4.415655 2.969723 10.005796 4.296302 14 C 4.612444 5.899012 2.477096 10.046989 5.730592 15 C 5.741402 6.934308 3.180415 10.373488 6.784851 16 C 4.718828 6.436023 1.300248 8.886052 5.988507 17 C 6.051424 8.058579 2.302734 7.749849 7.363930 18 C 5.247938 7.370241 1.381593 6.857718 6.549584 19 C 8.214375 10.353474 6.488913 1.157220 9.063304 20 C 5.621246 7.855840 2.467293 5.384141 6.838731 21 C 6.523787 8.771563 3.729668 4.825820 7.696190 22 C 7.239399 9.484514 4.874553 3.504900 8.302488 23 C 7.161417 9.367061 5.086921 2.591465 8.131485 24 C 6.346366 8.512037 4.253893 3.506461 7.319923 25 C 5.523873 7.717516 2.875536 4.827909 6.632567 26 C 4.034178 4.378973 4.429817 11.345654 4.667263 27 C 4.409655 4.486981 5.192894 11.526328 4.793376 28 C 5.493278 5.065065 6.538874 12.842701 5.642469 29 C 6.183165 5.524654 7.208201 13.923974 6.315798 30 C 5.922275 5.433307 6.683943 13.784519 6.220330 31 C 4.914849 4.879253 5.358009 12.559793 5.444263 32 H 2.098004 2.150684 6.344549 9.601193 1.080948 33 H 3.229866 2.145189 6.157201 12.251876 3.146155 34 H 3.230477 5.010924 1.933012 8.156673 4.366459 35 H 5.091319 6.136745 3.316962 10.938493 6.148908 36 H 6.924906 8.953003 3.344975 7.700962 8.221996 37 H 6.892827 9.094162 4.065637 5.629525 8.089828 38 H 8.066710 10.291141 5.831106 3.485881 9.097173 39 H 6.604316 8.657467 4.894094 3.488858 7.457402 40 H 5.119264 7.208192 2.530730 5.641237 6.206107 41 H 4.202006 4.550496 4.944995 10.729435 4.595772 42 H 7.129345 6.249636 8.280944 14.926801 7.140288 43 H 6.715146 6.103026 7.438730 14.689737 6.986889 44 H 3.263697 3.958507 4.077609 10.951265 4.120687 45 H 2.520370 4.181391 2.755502 9.195477 3.746155 46 H 5.635924 6.957628 3.005695 9.656256 6.662362 47 H 6.638056 7.923501 3.472880 10.549260 7.743678 48 H 6.092840 6.951969 4.187337 11.338519 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976450 2.526697 1.506845 2.481720 17 C 7.236326 4.808022 4.826082 3.916754 4.665907 18 C 6.680737 4.390955 4.277087 3.673235 4.351176 19 C 10.349763 8.951829 8.927776 8.921262 9.276811 20 C 7.383732 5.363039 5.287828 4.937673 5.488928 21 C 8.362257 6.396914 6.525151 6.143794 6.775062 22 C 9.233726 7.471584 7.589833 7.341016 7.892033 23 C 9.233196 7.660980 7.624630 7.539660 7.941788 24 C 8.356083 6.823554 6.599977 6.600225 6.884420 25 C 7.388676 5.631569 5.348181 5.240419 5.573887 26 C 3.311827 2.515273 1.525467 2.537207 2.998826 27 C 3.728495 3.582607 2.535950 3.621160 3.663567 28 C 4.389196 4.717835 3.805916 4.764108 4.653955 29 C 4.697241 5.075126 4.347948 5.118543 5.094463 30 C 4.367903 4.385602 3.844191 4.417133 4.637190 31 C 3.678113 3.103678 2.557356 3.122479 3.617061 32 H 3.130481 4.461633 5.222120 6.633790 7.634830 33 H 1.080397 2.862561 3.591012 4.876494 5.919295 34 H 4.378163 2.658187 1.930825 2.489937 3.085993 35 H 4.917054 2.740302 2.164064 1.091867 2.153751 36 H 8.159756 5.769094 5.885537 4.952578 5.662563 37 H 8.604552 6.548500 6.813230 6.306117 7.047899 38 H 10.066901 8.330061 8.549194 8.270332 8.869594 39 H 8.604260 7.280163 6.942060 7.076634 7.227331 40 H 6.845769 5.148879 4.635786 4.618400 4.802811 41 H 4.015997 3.827846 2.732284 3.865171 3.817037 42 H 5.527470 6.121989 5.430737 6.168618 6.057674 43 H 5.013239 5.061997 4.689608 5.088483 5.348193 44 H 2.726002 1.089814 2.184532 2.816716 4.228149 45 H 3.299220 1.089354 2.176918 2.735601 4.181209 46 H 6.069619 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512143 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717951 3.027602 2.501118 3.716852 1.398931 22 C 5.973283 4.402621 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933508 3.763055 2.452704 2.418695 25 C 4.160097 3.753836 2.486975 3.718178 1.398108 26 C 3.869723 6.254601 5.764200 10.295909 6.771166 27 C 4.878296 7.245448 6.566105 10.540946 7.384103 28 C 6.127902 8.532492 7.914707 11.877400 8.761551 29 C 6.575930 8.988849 8.556216 12.919436 9.553522 30 C 5.869397 8.216840 7.963500 12.729699 9.095426 31 C 4.530375 6.859194 6.612003 11.484816 7.766190 32 H 6.772550 7.962687 7.060477 8.854800 7.138065 33 H 5.741491 7.651090 7.229801 11.268235 8.081978 34 H 2.451166 4.201294 3.186765 7.100563 3.790039 35 H 2.120158 4.265889 4.331646 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597066 2.932391 37 H 4.820887 2.742424 2.723919 4.581959 2.158009 38 H 6.859624 5.067077 4.644700 2.672083 3.401621 39 H 6.183642 5.870712 4.631879 2.673226 3.401334 40 H 3.782507 4.021669 2.686131 4.591149 2.147611 41 H 4.901218 7.149261 6.296220 9.786967 6.927981 42 H 7.639254 10.054214 9.631881 13.937843 10.623506 43 H 6.509480 8.771558 8.658742 13.616886 9.865588 44 H 3.391319 5.163522 5.013870 9.865023 6.126703 45 H 2.566220 3.952347 3.545704 8.111463 4.479866 46 H 2.769555 4.794078 4.199596 8.596558 5.102661 47 H 2.685487 4.465486 4.391185 9.443529 5.585736 48 H 3.436835 5.699233 5.407529 10.257503 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035557 9.075585 9.032092 7.931309 6.723594 27 C 8.708483 9.616660 9.375171 8.161177 7.077503 28 C 10.088613 10.998314 10.734662 9.499894 8.439022 29 C 10.842927 11.851603 11.714367 10.535092 9.393713 30 C 10.318460 11.425867 11.450526 10.366132 9.137317 31 C 8.964443 10.094430 10.178192 9.144798 7.885533 32 H 7.904164 8.341998 8.066676 7.310088 6.814933 33 H 9.087682 10.044214 10.101198 9.207119 8.159327 34 H 5.113526 6.002976 5.845741 4.732439 3.546474 35 H 6.797437 8.065999 8.394746 7.543190 6.170658 36 H 2.929050 4.246085 5.260281 5.270593 4.274714 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271282 9.065212 8.692088 7.425263 6.442482 42 H 11.919774 12.917783 12.752299 11.552671 10.432645 43 H 11.041155 12.200662 12.309055 11.271475 10.010192 44 H 7.081463 8.234116 8.545235 7.775812 6.546595 45 H 5.411400 6.506028 6.802115 6.089319 4.906428 46 H 6.455905 7.444824 7.324638 6.170889 4.939756 47 H 6.780485 7.938249 8.093212 7.130895 5.817602 48 H 7.837398 8.942066 8.944579 7.837192 6.554263 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638044 5.628056 6.451529 7.214112 7.222870 33 H 3.154575 3.663383 4.068280 4.068378 3.605793 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308895 8.320942 9.602674 10.028794 9.212814 37 H 8.334098 9.147316 10.512988 11.153223 10.504662 38 H 10.051011 10.637725 12.021060 12.844264 12.372072 39 H 8.156069 8.202236 9.488789 10.616736 10.589010 40 H 5.909398 6.146874 7.486535 8.491075 8.327110 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982124 4.913686 4.968190 4.034059 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319655 3.649660 4.729939 5.436241 5.220047 47 H 4.008905 4.725186 5.635943 5.959920 5.408479 48 H 2.672602 3.194834 3.928993 4.239615 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482874 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996797 4.958486 0.000000 35 H 2.825994 7.126518 4.790441 3.490807 0.000000 36 H 7.857969 8.771400 8.579779 5.241498 5.210260 37 H 9.129015 8.364826 9.264238 5.641434 6.806725 38 H 11.025345 9.094025 10.880861 7.025213 8.932635 39 H 9.443147 7.358127 9.480561 5.016906 8.082122 40 H 7.133637 6.456115 7.577597 2.763052 5.631876 41 H 3.363282 5.287729 4.219898 3.180648 4.520110 42 H 3.383830 7.994900 4.832776 6.932983 6.050647 43 H 2.132291 8.009869 4.112023 6.554897 4.560612 44 H 2.795304 5.157569 2.687348 3.642217 2.566848 45 H 4.096928 4.596035 3.788583 2.556639 3.026864 46 H 4.243608 7.405490 6.247115 2.661304 3.059937 47 H 4.431360 8.590073 6.841756 3.892248 2.515895 48 H 3.072646 7.889577 5.747162 3.761486 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.708955 2.456763 0.000000 39 H 6.282181 4.950988 4.296781 0.000000 40 H 4.743684 4.291548 4.950568 2.471003 0.000000 41 H 8.225210 8.821424 10.108588 7.363643 5.465940 42 H 11.090125 12.235528 13.915594 11.593449 9.509823 43 H 9.718457 11.143390 13.114923 11.547336 9.242532 44 H 6.059206 7.091752 9.038662 8.290357 6.109010 45 H 4.860834 5.513389 7.322352 6.659550 4.598496 46 H 5.801924 6.886825 8.469244 6.397702 4.060254 47 H 5.352713 6.962136 8.867005 7.550180 5.159863 48 H 6.692486 8.111264 9.929693 8.104812 5.718805 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967125 4.508140 0.000000 45 H 4.571878 7.185463 6.066506 1.770685 0.000000 46 H 3.490951 6.390444 6.053685 4.763556 4.408174 47 H 4.893989 6.873576 5.987128 4.914536 4.827101 48 H 3.557202 5.135113 4.549723 4.420182 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781521897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000007 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2413 593. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 0.000000201 -0.000000052 2 9 0.000000318 0.000000692 0.000000364 3 9 0.000000131 0.000000617 0.000000083 4 8 0.000000014 0.000000023 -0.000000024 5 7 0.000000369 0.000000217 0.000000290 6 7 0.000000324 -0.000000316 0.000000552 7 7 0.000000350 -0.000000158 0.000000558 8 7 -0.000000143 0.000000008 -0.000000224 9 7 -0.000000489 -0.000001445 -0.000000732 10 6 0.000000446 -0.000000404 0.000000558 11 6 0.000000398 -0.000000051 0.000000491 12 6 0.000000202 0.000000043 0.000000298 13 6 0.000000007 0.000000270 0.000000093 14 6 0.000000002 0.000000422 -0.000000030 15 6 -0.000000202 0.000000536 -0.000000214 16 6 0.000000033 0.000000125 -0.000000090 17 6 -0.000000171 -0.000000114 -0.000000220 18 6 -0.000000177 -0.000000245 -0.000000157 19 6 -0.000000428 -0.000001270 -0.000000598 20 6 -0.000000235 -0.000000494 -0.000000326 21 6 -0.000000235 -0.000000681 -0.000000344 22 6 -0.000000301 -0.000000928 -0.000000461 23 6 -0.000000346 -0.000001001 -0.000000512 24 6 -0.000000358 -0.000000806 -0.000000495 25 6 -0.000000314 -0.000000553 -0.000000433 26 6 0.000000171 0.000000458 0.000000170 27 6 0.000000112 0.000000456 0.000000077 28 6 -0.000000002 0.000000676 0.000000318 29 6 0.000000283 0.000000849 0.000000272 30 6 0.000000268 0.000000891 0.000000368 31 6 0.000000115 0.000000709 0.000000408 32 1 0.000000412 -0.000000541 0.000000524 33 1 0.000000563 0.000000210 0.000000711 34 1 -0.000000062 -0.000000042 -0.000000077 35 1 0.000000041 0.000000540 0.000000089 36 1 -0.000000164 -0.000000187 -0.000000239 37 1 -0.000000180 -0.000000650 -0.000000269 38 1 -0.000000302 -0.000001081 -0.000000440 39 1 -0.000000405 -0.000000853 -0.000000596 40 1 -0.000000289 -0.000000409 -0.000000428 41 1 -0.000000014 0.000000308 -0.000000000 42 1 0.000000237 0.000001021 0.000000377 43 1 0.000000320 0.000001055 0.000000486 44 1 0.000000306 0.000000260 0.000000391 45 1 0.000000177 -0.000000040 0.000000281 46 1 -0.000000246 0.000000390 -0.000000319 47 1 -0.000000260 0.000000601 -0.000000307 48 1 -0.000000152 0.000000693 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 DE= -1.50D-11 DEPred=-2.72D-11 R= 5.52D-01 Trust test= 5.52D-01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00274 0.00312 0.00389 0.00790 Eigenvalues --- 0.00944 0.01036 0.01180 0.01532 0.01652 Eigenvalues --- 0.01824 0.01912 0.01989 0.02113 0.02125 Eigenvalues --- 0.02176 0.02191 0.02218 0.02219 0.02233 Eigenvalues --- 0.02237 0.02244 0.02257 0.02263 0.02274 Eigenvalues --- 0.02292 0.02300 0.02317 0.02338 0.02420 Eigenvalues --- 0.02510 0.02578 0.02809 0.03314 0.04452 Eigenvalues --- 0.04828 0.04917 0.05148 0.05438 0.05530 Eigenvalues --- 0.05609 0.05992 0.06667 0.06943 0.07101 Eigenvalues --- 0.07345 0.08487 0.08686 0.09554 0.12791 Eigenvalues --- 0.15033 0.15694 0.15832 0.15939 0.15971 Eigenvalues --- 0.15991 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16017 0.16054 0.16143 0.17423 0.17867 Eigenvalues --- 0.18948 0.19426 0.21024 0.21980 0.22244 Eigenvalues --- 0.22849 0.23147 0.23203 0.23357 0.23742 Eigenvalues --- 0.24137 0.24549 0.24943 0.24984 0.25026 Eigenvalues --- 0.25072 0.25608 0.25815 0.26052 0.26988 Eigenvalues --- 0.28352 0.29528 0.29588 0.30304 0.30816 Eigenvalues --- 0.33131 0.33830 0.33919 0.34526 0.34691 Eigenvalues --- 0.34759 0.34970 0.35046 0.35467 0.35515 Eigenvalues --- 0.35545 0.35575 0.35582 0.35605 0.35626 Eigenvalues --- 0.35921 0.36066 0.36269 0.36307 0.36929 Eigenvalues --- 0.38249 0.40278 0.41020 0.42727 0.42991 Eigenvalues --- 0.43427 0.43896 0.46117 0.46388 0.46555 Eigenvalues --- 0.47051 0.47316 0.47529 0.47946 0.48169 Eigenvalues --- 0.48552 0.49077 0.50763 0.51384 0.52052 Eigenvalues --- 0.52681 0.53867 0.53982 0.56390 0.60249 Eigenvalues --- 0.64899 0.67097 1.30214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.22464476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87708 0.12292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 -0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26184 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.607284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927013 6.670891 2 9 0 -1.997762 10.815089 2.821741 3 9 0 2.359745 9.388044 -0.061911 4 8 0 1.085622 8.421245 4.461236 5 7 0 1.126769 11.192983 5.092113 6 7 0 2.133653 10.914658 5.950912 7 7 0 2.715844 12.606072 4.574918 8 7 0 -0.490484 7.381938 6.489618 9 7 0 3.766038 4.254079 11.994199 10 6 0 3.058695 11.785216 5.601543 11 6 0 1.495610 12.200606 4.282497 12 6 0 -0.102819 10.428002 5.112367 13 6 0 -0.055579 9.191731 4.175585 14 6 0 -1.349485 8.336415 4.371341 15 6 0 -1.363219 7.113831 3.443055 16 6 0 -1.475576 7.878473 5.801366 17 6 0 -2.192674 7.231309 8.033135 18 6 0 -0.873234 7.015048 7.765429 19 6 0 2.984009 4.723208 11.281804 20 6 0 0.122016 6.432876 8.683168 21 6 0 -0.114137 6.374134 10.060770 22 6 0 0.817853 5.812401 10.915235 23 6 0 2.013703 5.303869 10.399535 24 6 0 2.264834 5.364887 9.026412 25 6 0 1.323773 5.925790 8.179828 26 6 0 0.065310 9.651162 2.725979 27 6 0 1.174697 9.300939 1.960739 28 6 0 1.276529 9.742010 0.653131 29 6 0 0.310461 10.530603 0.055137 30 6 0 -0.801526 10.887480 0.807232 31 6 0 -0.900510 10.445490 2.113001 32 1 0 4.012317 11.835283 6.108047 33 1 0 0.851257 12.602818 3.514192 34 1 0 0.925568 7.985657 5.320496 35 1 0 -2.207852 8.969392 4.137414 36 1 0 -2.742830 7.006201 8.933921 37 1 0 -1.027312 6.785530 10.475284 38 1 0 0.628427 5.772830 11.981487 39 1 0 3.192710 4.971061 8.628287 40 1 0 1.513354 5.968201 7.114573 41 1 0 1.952442 8.686515 2.392894 42 1 0 0.429442 10.854610 -0.971501 43 1 0 -1.592429 11.502718 0.395392 44 1 0 -0.928571 11.082716 4.834555 45 1 0 -0.245229 10.104496 6.142782 46 1 0 -0.478091 6.499648 3.616348 47 1 0 -2.251514 6.506134 3.627331 48 1 0 -1.372650 7.422601 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476895 3.880732 5.598393 2.842927 0.000000 6 N 5.963105 5.183648 6.207714 3.087817 1.352337 7 N 7.660948 5.338477 5.655325 4.492586 2.188486 8 N 2.551573 5.245163 7.420970 2.771029 4.369507 9 N 9.342945 12.665000 13.178962 9.016398 10.136712 10 C 7.242478 5.851171 6.189481 4.063203 2.083890 11 C 6.630859 4.032011 5.247010 3.805734 1.344183 12 C 4.116103 2.997934 5.823992 2.421454 1.448272 13 C 4.044524 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848549 15 C 3.699060 3.806309 5.596185 2.956830 5.055583 16 C 1.735330 4.215988 7.167043 2.941137 4.273314 17 C 1.718774 6.327724 9.534452 4.992157 5.946694 18 C 2.540405 6.336002 8.794914 4.090501 5.348063 19 C 8.188603 11.554294 12.281297 7.987459 9.144376 20 C 3.985330 7.619289 9.498255 4.765171 6.046803 21 C 4.700655 8.699061 10.847691 6.081519 7.031978 22 C 6.073186 9.922662 11.647334 6.966482 7.934409 23 C 6.759169 10.192564 11.235750 6.770728 7.977283 24 C 6.291673 9.293674 9.939437 5.618959 7.123245 25 C 4.977410 7.977902 8.999261 4.484633 6.108692 26 C 5.271430 2.370688 3.620220 2.358993 3.017035 27 C 6.426982 3.619180 2.345856 2.652222 3.658911 28 C 7.589228 4.071283 1.345338 4.035161 4.672506 29 C 7.832710 3.614266 2.349193 4.946107 5.145506 30 C 6.919365 2.344028 3.605184 4.795351 4.708700 31 C 5.605984 1.357526 4.059273 3.681915 3.680178 32 H 8.027186 6.925435 6.840202 4.788861 3.125869 33 H 6.817629 3.434003 5.039724 4.293877 2.133865 34 H 4.129598 4.774444 5.744027 0.976566 3.221736 35 H 2.845341 2.276341 6.218724 3.354444 4.120134 36 H 2.454349 7.240269 10.612937 6.055106 6.874767 37 H 4.424471 8.703783 11.370035 6.580944 7.283147 38 H 6.770439 10.780639 12.692937 7.986070 8.780084 39 H 7.115398 9.737024 9.783819 5.805851 7.448823 40 H 4.918647 7.365369 7.994599 3.638760 5.615883 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864412 4.503506 2.589255 5.988862 6.112952 43 H 7.354139 2.554271 4.505625 5.761816 5.435914 44 H 4.186267 2.294824 6.136800 3.358537 2.074347 45 H 3.532772 3.821730 6.767378 2.726188 2.042324 46 H 4.196418 4.643686 5.470441 2.617550 5.175022 47 H 3.436254 4.390952 6.571120 3.936944 5.960280 48 H 4.593228 3.475717 4.882346 3.362099 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433554 6.421697 0.000000 9 N 9.140531 11.220714 7.629016 0.000000 10 C 1.317434 1.358423 5.724876 9.903757 0.000000 11 C 2.200994 1.318668 5.659993 11.303650 2.087024 12 C 2.437580 3.602458 3.365355 10.022225 3.475125 13 C 3.303483 4.415652 2.969721 10.005793 4.296303 14 C 4.612443 5.899010 2.477097 10.046990 5.730591 15 C 5.741406 6.934305 3.180423 10.373500 6.784853 16 C 4.718825 6.436021 1.300248 8.886052 5.988504 17 C 6.051430 8.058591 2.302734 7.749850 7.363937 18 C 5.247933 7.370237 1.381593 6.857718 6.549578 19 C 8.214351 10.353443 6.488913 1.157220 9.063272 20 C 5.621234 7.855827 2.467293 5.384141 6.838716 21 C 6.523791 8.771569 3.729669 4.825820 7.696192 22 C 7.239396 9.484512 4.874554 3.504900 8.302482 23 C 7.161395 9.367035 5.086922 2.591465 8.131457 24 C 6.346327 8.511991 4.253892 3.506460 7.319875 25 C 5.523836 7.717474 2.875535 4.827909 6.632524 26 C 4.034186 4.378973 4.429816 11.345651 4.667270 27 C 4.409667 4.486978 5.192893 11.526325 4.793384 28 C 5.493291 5.065066 6.538873 12.842697 5.642480 29 C 6.183178 5.524659 7.208200 13.923971 6.315810 30 C 5.922285 5.433315 6.683942 13.784516 6.220342 31 C 4.914857 4.879259 5.358008 12.559789 5.444271 32 H 2.098004 2.150684 6.344533 9.601151 1.080948 33 H 3.229866 2.145189 6.157193 12.251854 3.146155 34 H 3.230470 5.010909 1.933010 8.156670 4.366447 35 H 5.091316 6.136745 3.316961 10.938492 6.148906 36 H 6.924916 8.953021 3.344976 7.700964 8.222008 37 H 6.892846 9.094187 4.065639 5.629525 8.089849 38 H 8.066717 10.291150 5.831108 3.485881 9.097179 39 H 6.604262 8.657402 4.894093 3.488858 7.457335 40 H 5.119210 7.208132 2.530728 5.641237 6.206045 41 H 4.202018 4.550489 4.944993 10.729431 4.595778 42 H 7.129358 6.249641 8.280943 14.926797 7.140302 43 H 6.715155 6.103036 7.438730 14.689733 6.986900 44 H 3.263695 3.958508 4.077611 10.951261 4.120687 45 H 2.520368 4.181392 2.755498 9.195473 3.746154 46 H 5.635930 6.957621 3.005706 9.656273 6.662363 47 H 6.638057 7.923498 3.472888 10.549273 7.743677 48 H 6.092847 6.951968 4.187344 11.338533 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386879 1.551824 0.000000 14 C 4.799420 2.545197 1.563355 0.000000 15 C 5.895155 3.919048 2.562068 1.535127 0.000000 16 C 5.460379 2.976454 2.526698 1.506845 2.481720 17 C 7.236341 4.808037 4.826088 3.916754 4.665900 18 C 6.680738 4.390960 4.277089 3.673236 4.351178 19 C 10.349740 8.951823 8.927774 8.921263 9.276823 20 C 7.383724 5.363040 5.287828 4.937675 5.488934 21 C 8.362267 6.396926 6.525158 6.143797 6.775065 22 C 9.233729 7.471592 7.589838 7.341019 7.892038 23 C 9.233178 7.660976 7.624628 7.539662 7.941799 24 C 8.356046 6.823538 6.599968 6.600226 6.884435 25 C 7.388642 5.631553 5.348172 5.240419 5.573901 26 C 3.311823 2.515273 1.525467 2.537207 2.998824 27 C 3.728487 3.582607 2.535950 3.621160 3.663566 28 C 4.389190 4.717835 3.805916 4.764108 4.653952 29 C 4.697239 5.075125 4.347948 5.118544 5.094460 30 C 4.367905 4.385601 3.844191 4.417133 4.637186 31 C 3.678115 3.103677 2.557356 3.122479 3.617057 32 H 3.130481 4.461632 5.222122 6.633788 7.634833 33 H 1.080397 2.862560 3.591004 4.876491 5.919286 34 H 4.378149 2.658185 1.930825 2.489938 3.086002 35 H 4.917054 2.740299 2.164063 1.091867 2.153752 36 H 8.159777 5.769112 5.885544 4.952577 5.662554 37 H 8.604580 6.548524 6.813243 6.306121 7.047897 38 H 10.066914 8.330076 8.549202 8.270335 8.869597 39 H 8.604207 7.280138 6.942045 7.076633 7.227349 40 H 6.845718 5.148851 4.635768 4.618399 4.802830 41 H 4.015985 3.827847 2.732284 3.865171 3.817038 42 H 5.527469 6.121989 5.430737 6.168618 6.057671 43 H 5.013244 5.061996 4.689609 5.088483 5.348189 44 H 2.726004 1.089814 2.184532 2.816718 4.228148 45 H 3.299221 1.089354 2.176918 2.735598 4.181209 46 H 6.069610 4.220292 2.781829 2.168653 1.091192 47 H 6.848153 4.712035 3.512143 2.171897 1.091935 48 H 5.883316 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295906 6.771165 27 C 4.878296 7.245450 6.566105 10.540943 7.384102 28 C 6.127901 8.532493 7.914707 11.877397 8.761550 29 C 6.575931 8.988852 8.556217 12.919432 9.553522 30 C 5.869399 8.216846 7.963503 12.729697 9.095427 31 C 4.530377 6.859201 6.612006 11.484814 7.766191 32 H 6.772545 7.962691 7.060467 8.854761 7.138045 33 H 5.741494 7.651109 7.229804 11.268216 8.081974 34 H 2.451166 4.201295 3.186765 7.100560 3.790038 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820889 2.742422 2.723919 4.581958 2.158009 38 H 6.859625 5.067076 4.644700 2.672083 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782506 4.021671 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296219 9.786964 6.927979 42 H 7.639255 10.054217 9.631882 13.937840 10.623506 43 H 6.509483 8.771565 8.658745 13.616883 9.865589 44 H 3.391328 5.163545 5.013881 9.865021 6.126709 45 H 2.566222 3.952364 3.545711 8.111461 4.479869 46 H 2.769556 4.794072 4.199600 8.596574 5.102671 47 H 2.685484 4.465474 4.391185 9.443542 5.585741 48 H 3.436835 5.699227 5.407531 10.257515 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035563 9.075590 9.032090 7.931300 6.723585 27 C 8.708489 9.616664 9.375168 8.161167 7.077494 28 C 10.088618 10.998318 10.734659 9.499884 8.439012 29 C 10.842933 11.851608 11.714365 10.535083 9.393705 30 C 10.318467 11.425872 11.450524 10.366124 9.137310 31 C 8.964449 10.094435 10.178190 9.144790 7.885525 32 H 7.904163 8.341988 8.066641 7.310033 6.814885 33 H 9.087694 10.044219 10.101183 9.207086 8.159297 34 H 5.113530 6.002979 5.845739 4.732430 3.546463 35 H 6.797437 8.065999 8.394745 7.543188 6.170656 36 H 2.929048 4.246084 5.260282 5.270595 4.274717 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271287 9.065215 8.692086 7.425253 6.442471 42 H 11.919780 12.917788 12.752297 11.552662 10.432637 43 H 11.041162 12.200667 12.309054 11.271467 10.010185 44 H 7.081480 8.234129 8.545235 7.775800 6.546585 45 H 5.411416 6.506039 6.802113 6.089306 4.906415 46 H 6.455911 7.444833 7.324654 6.170909 4.939775 47 H 6.780483 7.938251 8.093223 7.130913 5.817620 48 H 7.837401 8.942072 8.944590 7.837207 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638053 5.628068 6.451545 7.214128 7.222884 33 H 3.154563 3.663364 4.068261 4.068365 3.605788 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761200 4.036021 4.987792 5.044230 4.092301 36 H 7.308900 8.320944 9.602676 10.028798 9.212821 37 H 8.334111 9.147327 10.512999 11.153235 10.504675 38 H 10.051020 10.637732 12.021068 12.844272 12.372081 39 H 8.156054 8.202220 9.488774 10.616721 10.588996 40 H 5.909382 6.146856 7.486518 8.491060 8.327096 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735551 3.982120 4.913681 4.968185 4.034054 45 H 3.460707 4.489028 5.708188 6.127787 5.421312 46 H 3.319650 3.649654 4.729932 5.436233 5.220039 47 H 4.008904 4.725186 5.635942 5.959919 5.408477 48 H 2.672602 3.194836 3.928993 4.239612 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482884 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996787 4.958471 0.000000 35 H 2.825996 7.126516 4.790443 3.490807 0.000000 36 H 7.857977 8.771408 8.579805 5.241500 5.210259 37 H 9.129029 8.364844 9.264268 5.641444 6.806727 38 H 11.025353 9.094028 10.880877 7.025219 8.932635 39 H 9.443134 7.358051 9.480511 5.016892 8.082120 40 H 7.133623 6.456049 7.577550 2.763030 5.631873 41 H 3.363282 5.287740 4.219876 3.180649 4.520112 42 H 3.383830 7.994918 4.832763 6.932983 6.050651 43 H 2.132291 8.009882 4.112024 6.554897 4.560615 44 H 2.795300 5.157568 2.687352 3.642216 2.566847 45 H 4.096926 4.596034 3.788586 2.556639 3.026855 46 H 4.243602 7.405493 6.247102 2.661315 3.059937 47 H 4.431358 8.590074 6.841751 3.892255 2.515896 48 H 3.072641 7.889585 5.747152 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708953 2.456762 0.000000 39 H 6.282185 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821435 10.108595 7.363627 5.465920 42 H 11.090129 12.235540 13.915602 11.593435 9.509808 43 H 9.718465 11.143404 13.114931 11.547323 9.242519 44 H 6.059233 7.091782 9.038681 8.290336 6.108988 45 H 4.860854 5.513417 7.322369 6.659529 4.598471 46 H 5.801916 6.886826 8.469250 6.397726 4.060279 47 H 5.352697 6.962126 8.867002 7.550204 5.159889 48 H 6.692477 8.111263 9.929698 8.104831 5.718823 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472552 5.967120 4.508135 0.000000 45 H 4.571881 7.185463 6.066504 1.770685 0.000000 46 H 3.490948 6.390436 6.053677 4.763556 4.408177 47 H 4.893990 6.873574 5.987126 4.914537 4.827099 48 H 3.557208 5.135110 4.549716 4.420179 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781816203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000003 -0.000007 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2359 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000000251 -0.000000049 2 9 0.000000289 0.000000672 0.000000362 3 9 0.000000085 0.000000646 0.000000122 4 8 -0.000000008 0.000000106 0.000000012 5 7 0.000000019 0.000000001 0.000000177 6 7 0.000000662 -0.000000496 0.000000624 7 7 0.000000214 -0.000000302 0.000000777 8 7 -0.000000082 -0.000000208 -0.000000240 9 7 -0.000000516 -0.000001466 -0.000000724 10 6 0.000000392 -0.000000210 0.000000297 11 6 0.000000873 0.000000406 0.000000601 12 6 0.000000044 -0.000000135 0.000000254 13 6 0.000000152 0.000000316 0.000000134 14 6 -0.000000065 0.000000269 0.000000038 15 6 -0.000000131 0.000000586 -0.000000181 16 6 -0.000000279 0.000000264 -0.000000180 17 6 -0.000000172 -0.000000029 -0.000000230 18 6 -0.000000211 -0.000000240 -0.000000138 19 6 -0.000000350 -0.000001279 -0.000000574 20 6 -0.000000228 -0.000000481 -0.000000270 21 6 -0.000000242 -0.000000641 -0.000000392 22 6 -0.000000242 -0.000000935 -0.000000442 23 6 -0.000000430 -0.000000978 -0.000000495 24 6 -0.000000386 -0.000000828 -0.000000550 25 6 -0.000000267 -0.000000600 -0.000000442 26 6 0.000000066 0.000000478 0.000000215 27 6 0.000000181 0.000000443 0.000000016 28 6 0.000000087 0.000000668 0.000000243 29 6 0.000000196 0.000000873 0.000000314 30 6 0.000000327 0.000000867 0.000000329 31 6 0.000000111 0.000000756 0.000000351 32 1 0.000000362 -0.000000577 0.000000486 33 1 0.000000440 0.000000224 0.000000699 34 1 -0.000000056 -0.000000096 -0.000000106 35 1 0.000000025 0.000000509 0.000000064 36 1 -0.000000125 -0.000000168 -0.000000217 37 1 -0.000000172 -0.000000601 -0.000000276 38 1 -0.000000282 -0.000001057 -0.000000433 39 1 -0.000000425 -0.000000891 -0.000000586 40 1 -0.000000327 -0.000000416 -0.000000431 41 1 0.000000008 0.000000296 0.000000028 42 1 0.000000242 0.000001017 0.000000393 43 1 0.000000329 0.000001035 0.000000498 44 1 0.000000285 0.000000276 0.000000412 45 1 0.000000230 -0.000000013 0.000000329 46 1 -0.000000262 0.000000385 -0.000000329 47 1 -0.000000257 0.000000604 -0.000000311 48 1 -0.000000145 0.000000698 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000085 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 68 DE= 0.00D+00 DEPred=-5.61D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00125 0.00289 0.00365 0.00446 0.00793 Eigenvalues --- 0.00949 0.01031 0.01131 0.01564 0.01655 Eigenvalues --- 0.01825 0.01908 0.02009 0.02110 0.02125 Eigenvalues --- 0.02176 0.02191 0.02217 0.02222 0.02232 Eigenvalues --- 0.02237 0.02245 0.02258 0.02263 0.02273 Eigenvalues --- 0.02287 0.02300 0.02306 0.02340 0.02417 Eigenvalues --- 0.02515 0.02591 0.02864 0.03323 0.04418 Eigenvalues --- 0.04830 0.04907 0.05191 0.05460 0.05514 Eigenvalues --- 0.05613 0.06013 0.06676 0.06871 0.07091 Eigenvalues --- 0.07269 0.08466 0.08656 0.09530 0.12681 Eigenvalues --- 0.14962 0.15545 0.15734 0.15890 0.15966 Eigenvalues --- 0.15991 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16051 0.16162 0.17413 0.17913 Eigenvalues --- 0.19063 0.19202 0.20848 0.21872 0.22028 Eigenvalues --- 0.22618 0.23052 0.23200 0.23325 0.23719 Eigenvalues --- 0.24094 0.24402 0.24828 0.24953 0.24986 Eigenvalues --- 0.25081 0.25277 0.25770 0.26116 0.26684 Eigenvalues --- 0.28433 0.29466 0.29592 0.30266 0.30916 Eigenvalues --- 0.33155 0.33779 0.34014 0.34532 0.34697 Eigenvalues --- 0.34763 0.34935 0.35042 0.35435 0.35482 Eigenvalues --- 0.35537 0.35568 0.35576 0.35600 0.35608 Eigenvalues --- 0.35941 0.36060 0.36222 0.36307 0.36672 Eigenvalues --- 0.38216 0.40250 0.40973 0.42640 0.42987 Eigenvalues --- 0.43193 0.43645 0.46060 0.46124 0.46530 Eigenvalues --- 0.47083 0.47300 0.47574 0.47986 0.48188 Eigenvalues --- 0.48527 0.48995 0.50431 0.50745 0.51795 Eigenvalues --- 0.52776 0.53576 0.53992 0.55820 0.60080 Eigenvalues --- 0.64468 0.67198 1.30037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.43399032D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01276 0.98724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 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D98 -3.13450 0.00000 -0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 -0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 -0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D111 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.485210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927027 6.670895 2 9 0 -1.997765 10.815081 2.821737 3 9 0 2.359753 9.388051 -0.061906 4 8 0 1.085625 8.421250 4.461239 5 7 0 1.126760 11.192989 5.092114 6 7 0 2.133643 10.914669 5.950916 7 7 0 2.715831 12.606085 4.574921 8 7 0 -0.490483 7.381933 6.489616 9 7 0 3.766033 4.254060 11.994193 10 6 0 3.058682 11.785231 5.601549 11 6 0 1.495599 12.200613 4.282497 12 6 0 -0.102825 10.428003 5.112366 13 6 0 -0.055578 9.191732 4.175585 14 6 0 -1.349482 8.336411 4.371339 15 6 0 -1.363207 7.113824 3.443057 16 6 0 -1.475574 7.878473 5.801366 17 6 0 -2.192668 7.231323 8.033140 18 6 0 -0.873232 7.015051 7.765429 19 6 0 2.984006 4.723192 11.281799 20 6 0 0.122017 6.432875 8.683167 21 6 0 -0.114124 6.374156 10.060772 22 6 0 0.817865 5.812418 10.915236 23 6 0 2.013701 5.303858 10.399531 24 6 0 2.264820 5.364853 9.026405 25 6 0 1.323760 5.925762 8.179822 26 6 0 0.065311 9.651162 2.725979 27 6 0 1.174701 9.300943 1.960742 28 6 0 1.276534 9.742014 0.653134 29 6 0 0.310464 10.530602 0.055138 30 6 0 -0.801525 10.887476 0.807230 31 6 0 -0.900510 10.445486 2.112999 32 1 0 4.012302 11.835303 6.108055 33 1 0 0.851247 12.602821 3.514189 34 1 0 0.925569 7.985659 5.320497 35 1 0 -2.207850 8.969383 4.137408 36 1 0 -2.742823 7.006223 8.933929 37 1 0 -1.027287 6.785575 10.475289 38 1 0 0.628449 5.772866 11.981491 39 1 0 3.192685 4.971005 8.628277 40 1 0 1.513332 5.968155 7.114565 41 1 0 1.952447 8.686522 2.392898 42 1 0 0.429446 10.854610 -0.971501 43 1 0 -1.592431 11.502710 0.395387 44 1 0 -0.928579 11.082713 4.834554 45 1 0 -0.245235 10.104498 6.142782 46 1 0 -0.478078 6.499646 3.616354 47 1 0 -2.251501 6.506125 3.627330 48 1 0 -1.372636 7.422592 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476880 3.880732 5.598392 2.842927 0.000000 6 N 5.963091 5.183649 6.207714 3.087818 1.352337 7 N 7.660933 5.338477 5.655325 4.492587 2.188486 8 N 2.551573 5.245164 7.420970 2.771031 4.369513 9 N 9.342945 12.665004 13.178961 9.016399 10.136725 10 C 7.242463 5.851171 6.189482 4.063204 2.083890 11 C 6.630845 4.032011 5.247008 3.805734 1.344183 12 C 4.116089 2.997935 5.823992 2.421453 1.448272 13 C 4.044518 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875205 2.438242 3.848549 15 C 3.699069 3.806311 5.596187 2.956829 5.055582 16 C 1.735330 4.215986 7.167043 2.941137 4.273312 17 C 1.718774 6.327719 9.534452 4.992155 5.946683 18 C 2.540405 6.336000 8.794913 4.090500 5.348061 19 C 8.188603 11.554298 12.281296 7.987460 9.144388 20 C 3.985330 7.619290 9.498254 4.765171 6.046806 21 C 4.700656 8.699055 10.847684 6.081510 7.031964 22 C 6.073186 9.922658 11.647327 6.966476 7.934401 23 C 6.759168 10.192566 11.235749 6.770729 7.977293 24 C 6.291672 9.293682 9.939443 5.618969 7.123272 25 C 4.977409 7.977910 8.999267 4.484644 6.108718 26 C 5.271426 2.370688 3.620220 2.358993 3.017035 27 C 6.426980 3.619180 2.345856 2.652222 3.658911 28 C 7.589226 4.071283 1.345338 4.035162 4.672505 29 C 7.832708 3.614266 2.349193 4.946107 5.145505 30 C 6.919361 2.344028 3.605184 4.795351 4.708700 31 C 5.605979 1.357526 4.059273 3.681915 3.680178 32 H 8.027171 6.925435 6.840203 4.788862 3.125869 33 H 6.817615 3.434003 5.039721 4.293876 2.133864 34 H 4.129595 4.774444 5.744027 0.976566 3.221740 35 H 2.845340 2.276341 6.218723 3.354444 4.120135 36 H 2.454349 7.240263 10.612937 6.055103 6.874753 37 H 4.424473 8.703770 11.370022 6.580930 7.283118 38 H 6.770440 10.780632 12.692926 7.986059 8.780066 39 H 7.115397 9.737037 9.783831 5.805867 7.448864 40 H 4.918645 7.365383 7.994614 3.638784 5.615928 41 H 6.570625 4.507643 2.585363 2.258270 3.774904 42 H 8.864410 4.503506 2.589255 5.988862 6.112951 43 H 7.354134 2.554271 4.505625 5.761816 5.435914 44 H 4.186251 2.294824 6.136800 3.358536 2.074347 45 H 3.532756 3.821731 6.767378 2.726187 2.042324 46 H 4.196427 4.643689 5.470445 2.617549 5.175022 47 H 3.436270 4.390953 6.571120 3.936943 5.960280 48 H 4.593237 3.475720 4.882345 3.362097 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433561 6.421703 0.000000 9 N 9.140547 11.220732 7.629016 0.000000 10 C 1.317434 1.358423 5.724882 9.903776 0.000000 11 C 2.200994 1.318668 5.659998 11.303664 2.087024 12 C 2.437580 3.602458 3.365359 10.022234 3.475125 13 C 3.303484 4.415652 2.969723 10.005796 4.296304 14 C 4.612444 5.899011 2.477096 10.046989 5.730592 15 C 5.741406 6.934306 3.180417 10.373490 6.784853 16 C 4.718824 6.436020 1.300248 8.886052 5.988502 17 C 6.051418 8.058579 2.302734 7.749849 7.363925 18 C 5.247931 7.370235 1.381593 6.857717 6.549576 19 C 8.214366 10.353459 6.488912 1.157220 9.063289 20 C 5.621238 7.855831 2.467293 5.384141 6.838720 21 C 6.523775 8.771553 3.729667 4.825820 7.696175 22 C 7.239386 9.484502 4.874553 3.504900 8.302471 23 C 7.161408 9.367048 5.086921 2.591465 8.131471 24 C 6.346361 8.512024 4.253893 3.506460 7.319912 25 C 5.523869 7.717505 2.875536 4.827909 6.632558 26 C 4.034187 4.378974 4.429816 11.345653 4.667271 27 C 4.409668 4.486979 5.192893 11.526325 4.793385 28 C 5.493292 5.065066 6.538873 12.842697 5.642481 29 C 6.183178 5.524659 7.208200 13.923972 6.315811 30 C 5.922285 5.433315 6.683943 13.784518 6.220342 31 C 4.914858 4.879259 5.358009 12.559792 5.444272 32 H 2.098004 2.150684 6.344539 9.601173 1.080948 33 H 3.229866 2.145189 6.157197 12.251867 3.146155 34 H 3.230476 5.010914 1.933010 8.156671 4.366453 35 H 5.091317 6.136746 3.316962 10.938493 6.148908 36 H 6.924900 8.953005 3.344975 7.700963 8.221991 37 H 6.892812 9.094152 4.065636 5.629525 8.089812 38 H 8.066696 10.291128 5.831106 3.485881 9.097155 39 H 6.604314 8.657454 4.894095 3.488858 7.457393 40 H 5.119264 7.208183 2.530731 5.641237 6.206102 41 H 4.202019 4.550489 4.944993 10.729430 4.595780 42 H 7.129358 6.249641 8.280943 14.926797 7.140302 43 H 6.715155 6.103037 7.438731 14.689736 6.986901 44 H 3.263695 3.958508 4.077614 10.951270 4.120687 45 H 2.520367 4.181391 2.755504 9.195483 3.746153 46 H 5.635930 6.957622 3.005698 9.656258 6.662363 47 H 6.638057 7.923498 3.472882 10.549261 7.743678 48 H 6.092846 6.951968 4.187339 11.338522 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386879 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895155 3.919048 2.562067 1.535127 0.000000 16 C 5.460378 2.976452 2.526697 1.506845 2.481720 17 C 7.236330 4.808027 4.826084 3.916754 4.665905 18 C 6.680736 4.390958 4.277088 3.673235 4.351177 19 C 10.349753 8.951831 8.927776 8.921262 9.276813 20 C 7.383727 5.363042 5.287828 4.937674 5.488929 21 C 8.362253 6.396916 6.525151 6.143794 6.775063 22 C 9.233720 7.471586 7.589833 7.341016 7.892034 23 C 9.233188 7.660983 7.624630 7.539660 7.941790 24 C 8.356075 6.823557 6.599978 6.600226 6.884422 25 C 7.388669 5.631573 5.348182 5.240420 5.573889 26 C 3.311823 2.515273 1.525467 2.537207 2.998825 27 C 3.728486 3.582607 2.535950 3.621160 3.663567 28 C 4.389188 4.717835 3.805916 4.764109 4.653954 29 C 4.697238 5.075125 4.347948 5.118544 5.094462 30 C 4.367905 4.385601 3.844191 4.417133 4.637188 31 C 3.678115 3.103677 2.557356 3.122479 3.617059 32 H 3.130481 4.461632 5.222123 6.633789 7.634834 33 H 1.080397 2.862561 3.591003 4.876491 5.919286 34 H 4.378152 2.658187 1.930825 2.489937 3.085997 35 H 4.917055 2.740301 2.164064 1.091867 2.153751 36 H 8.159763 5.769100 5.885539 4.952578 5.662561 37 H 8.604550 6.548501 6.813229 6.306117 7.047899 38 H 10.066896 8.330062 8.549193 8.270332 8.869595 39 H 8.604250 7.280167 6.942061 7.076634 7.227332 40 H 6.845762 5.148884 4.635788 4.618401 4.802812 41 H 4.015984 3.827846 2.732284 3.865171 3.817038 42 H 5.527467 6.121988 5.430737 6.168618 6.057673 43 H 5.013244 5.061996 4.689609 5.088483 5.348191 44 H 2.726005 1.089814 2.184532 2.816718 4.228149 45 H 3.299221 1.089354 2.176919 2.735599 4.181209 46 H 6.069611 4.220292 2.781829 2.168653 1.091192 47 H 6.848153 4.712035 3.512143 2.171897 1.091935 48 H 5.883316 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717951 3.027603 2.501118 3.716852 1.398931 22 C 5.973283 4.402622 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933507 3.763055 2.452704 2.418695 25 C 4.160097 3.753835 2.486975 3.718178 1.398108 26 C 3.869723 6.254602 5.764200 10.295907 6.771165 27 C 4.878296 7.245448 6.566104 10.540943 7.384102 28 C 6.127901 8.532492 7.914706 11.877397 8.761549 29 C 6.575930 8.988850 8.556216 12.919433 9.553522 30 C 5.869398 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859197 6.612004 11.484816 7.766191 32 H 6.772544 7.962678 7.060465 8.854780 7.138050 33 H 5.741492 7.651099 7.229802 11.268228 8.081976 34 H 2.451165 4.201293 3.186763 7.100561 3.790038 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820887 2.742426 2.723919 4.581959 2.158008 38 H 6.859624 5.067078 4.644700 2.672083 3.401621 39 H 6.183642 5.870712 4.631879 2.673226 3.401334 40 H 3.782507 4.021668 2.686131 4.591149 2.147611 41 H 4.901217 7.149260 6.296219 9.786963 6.927978 42 H 7.639255 10.054215 9.631881 13.937840 10.623505 43 H 6.509482 8.771561 8.658744 13.616886 9.865589 44 H 3.391325 5.163534 5.013878 9.865029 6.126710 45 H 2.566220 3.952352 3.545709 8.111470 4.479872 46 H 2.769556 4.794076 4.199597 8.596561 5.102663 47 H 2.685486 4.465483 4.391184 9.443531 5.585736 48 H 3.436835 5.699232 5.407529 10.257505 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035556 9.075584 9.032091 7.931309 6.723593 27 C 8.708481 9.616658 9.375168 8.161174 7.077502 28 C 10.088611 10.998311 10.734659 9.499891 8.439020 29 C 10.842926 11.851602 11.714365 10.535090 9.393712 30 C 10.318460 11.425867 11.450525 10.366132 9.137317 31 C 8.964443 10.094430 10.178191 9.144798 7.885533 32 H 7.904144 8.341976 8.066657 7.310075 6.814922 33 H 9.087682 10.044211 10.101192 9.207111 8.159321 34 H 5.113523 6.002973 5.845740 4.732439 3.546474 35 H 6.797436 8.065999 8.394746 7.543190 6.170658 36 H 2.929052 4.246086 5.260281 5.270592 4.274713 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271279 9.065208 8.692085 7.425260 6.442479 42 H 11.919773 12.917782 12.752297 11.552669 10.432644 43 H 11.041156 12.200662 12.309055 11.271475 10.010192 44 H 7.081470 8.234123 8.545242 7.775818 6.546602 45 H 5.411404 6.506032 6.802121 6.089326 4.906436 46 H 6.455907 7.444826 7.324641 6.170892 4.939758 47 H 6.780485 7.938250 8.093213 7.130896 5.817603 48 H 7.837399 8.942068 8.944581 7.837194 6.554264 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638054 5.628070 6.451547 7.214130 7.222885 33 H 3.154562 3.663361 4.068258 4.068363 3.605786 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044229 4.092300 36 H 7.308896 8.320942 9.602674 10.028796 9.212817 37 H 8.334097 9.147314 10.512986 11.153222 10.504663 38 H 10.051010 10.637722 12.021058 12.844262 12.372072 39 H 8.156068 8.202234 9.488786 10.616733 10.589009 40 H 5.909399 6.146873 7.486533 8.491074 8.327110 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735552 3.982121 4.913682 4.968186 4.034055 45 H 3.460707 4.489028 5.708188 6.127787 5.421312 46 H 3.319653 3.649657 4.729936 5.436237 5.220043 47 H 4.008904 4.725186 5.635943 5.959920 5.408478 48 H 2.672602 3.194835 3.928994 4.239613 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482885 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996792 4.958473 0.000000 35 H 2.825996 7.126517 4.790443 3.490807 0.000000 36 H 7.857973 8.771391 8.579792 5.241497 5.210260 37 H 9.129016 8.364805 9.264241 5.641431 6.806724 38 H 11.025345 9.094001 10.880860 7.025210 8.932634 39 H 9.443147 7.358116 9.480550 5.016907 8.082123 40 H 7.133638 6.456109 7.577589 2.763054 5.631876 41 H 3.363282 5.287742 4.219873 3.180648 4.520111 42 H 3.383830 7.994919 4.832760 6.932983 6.050650 43 H 2.132291 8.009883 4.112023 6.554897 4.560614 44 H 2.795301 5.157568 2.687353 3.642218 2.566849 45 H 4.096927 4.596033 3.788586 2.556641 3.026858 46 H 4.243605 7.405494 6.247103 2.661309 3.059937 47 H 4.431359 8.590074 6.841750 3.892250 2.515895 48 H 3.072643 7.889585 5.747151 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708957 2.456763 0.000000 39 H 6.282180 4.950988 4.296781 0.000000 40 H 4.743682 4.291548 4.950568 2.471003 0.000000 41 H 8.225209 8.821421 10.108584 7.363640 5.465938 42 H 11.090127 12.235527 13.915592 11.593447 9.509822 43 H 9.718461 11.143391 13.114923 11.547336 9.242532 44 H 6.059219 7.091759 9.038668 8.290363 6.109017 45 H 4.860839 5.513391 7.322355 6.659559 4.598505 46 H 5.801921 6.886827 8.469246 6.397704 4.060256 47 H 5.352709 6.962136 8.867006 7.550180 5.159863 48 H 6.692483 8.111264 9.929695 8.104815 5.718807 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967121 4.508136 0.000000 45 H 4.571880 7.185463 6.066504 1.770685 0.000000 46 H 3.490950 6.390440 6.053681 4.763557 4.408176 47 H 4.893990 6.873576 5.987127 4.914537 4.827100 48 H 3.557205 5.135112 4.549719 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781681227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000002 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 0.000000175 -0.000000070 2 9 0.000000321 0.000000697 0.000000361 3 9 0.000000126 0.000000611 0.000000069 4 8 -0.000000014 0.000000036 0.000000030 5 7 0.000000315 0.000000006 0.000000317 6 7 0.000000271 -0.000000235 0.000000339 7 7 0.000000561 -0.000000064 0.000000539 8 7 -0.000000206 0.000000024 -0.000000195 9 7 -0.000000524 -0.000001419 -0.000000743 10 6 0.000000444 -0.000000511 0.000000544 11 6 0.000000259 -0.000000036 0.000000826 12 6 0.000000270 0.000000039 0.000000262 13 6 0.000000045 0.000000378 0.000000109 14 6 0.000000027 0.000000388 -0.000000001 15 6 -0.000000193 0.000000561 -0.000000182 16 6 0.000000029 0.000000113 -0.000000048 17 6 -0.000000160 -0.000000109 -0.000000225 18 6 -0.000000131 -0.000000251 -0.000000258 19 6 -0.000000358 -0.000001311 -0.000000560 20 6 -0.000000245 -0.000000482 -0.000000323 21 6 -0.000000260 -0.000000762 -0.000000377 22 6 -0.000000327 -0.000000998 -0.000000474 23 6 -0.000000384 -0.000000974 -0.000000516 24 6 -0.000000362 -0.000000704 -0.000000526 25 6 -0.000000246 -0.000000500 -0.000000423 26 6 0.000000116 0.000000469 0.000000165 27 6 0.000000104 0.000000432 0.000000093 28 6 0.000000021 0.000000665 0.000000308 29 6 0.000000240 0.000000878 0.000000255 30 6 0.000000295 0.000000886 0.000000389 31 6 0.000000162 0.000000693 0.000000382 32 1 0.000000450 -0.000000542 0.000000487 33 1 0.000000495 0.000000288 0.000000659 34 1 -0.000000049 -0.000000068 -0.000000110 35 1 0.000000021 0.000000535 0.000000072 36 1 -0.000000164 -0.000000198 -0.000000219 37 1 -0.000000224 -0.000000710 -0.000000268 38 1 -0.000000332 -0.000001151 -0.000000440 39 1 -0.000000368 -0.000000784 -0.000000576 40 1 -0.000000269 -0.000000342 -0.000000398 41 1 -0.000000018 0.000000302 0.000000003 42 1 0.000000240 0.000001021 0.000000381 43 1 0.000000325 0.000001060 0.000000495 44 1 0.000000301 0.000000245 0.000000410 45 1 0.000000201 -0.000000022 0.000000250 46 1 -0.000000256 0.000000394 -0.000000325 47 1 -0.000000261 0.000000590 -0.000000310 48 1 -0.000000147 0.000000686 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000124 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 69 DE= 3.64D-12 DEPred=-2.49D-11 R=-1.46D-01 Trust test=-1.46D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00086 0.00294 0.00405 0.00585 0.00802 Eigenvalues --- 0.00878 0.00984 0.01075 0.01609 0.01656 Eigenvalues --- 0.01825 0.01917 0.02026 0.02112 0.02126 Eigenvalues --- 0.02176 0.02191 0.02213 0.02218 0.02233 Eigenvalues --- 0.02237 0.02246 0.02259 0.02263 0.02274 Eigenvalues --- 0.02291 0.02300 0.02336 0.02343 0.02417 Eigenvalues --- 0.02512 0.02581 0.02865 0.03327 0.04388 Eigenvalues --- 0.04802 0.05139 0.05144 0.05439 0.05555 Eigenvalues --- 0.05616 0.06001 0.06672 0.06980 0.07405 Eigenvalues --- 0.07761 0.08457 0.08697 0.09595 0.12684 Eigenvalues --- 0.14991 0.15136 0.15819 0.15889 0.15950 Eigenvalues --- 0.15990 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16016 0.16051 0.16197 0.17469 0.18153 Eigenvalues --- 0.18981 0.19019 0.20749 0.21463 0.22017 Eigenvalues --- 0.22636 0.23016 0.23261 0.23506 0.23683 Eigenvalues --- 0.24121 0.24283 0.24776 0.24928 0.24977 Eigenvalues --- 0.25043 0.25134 0.25754 0.26093 0.26568 Eigenvalues --- 0.28664 0.29575 0.29677 0.30225 0.31802 Eigenvalues --- 0.33127 0.33872 0.34204 0.34567 0.34716 Eigenvalues --- 0.34869 0.34921 0.35044 0.35369 0.35522 Eigenvalues --- 0.35535 0.35565 0.35589 0.35597 0.35612 Eigenvalues --- 0.35889 0.36050 0.36308 0.36379 0.36779 Eigenvalues --- 0.38326 0.40286 0.40940 0.42556 0.43009 Eigenvalues --- 0.43153 0.43598 0.45785 0.46122 0.46473 Eigenvalues --- 0.47131 0.47287 0.47638 0.48011 0.48262 Eigenvalues --- 0.48583 0.48991 0.50186 0.50908 0.52190 Eigenvalues --- 0.52603 0.53421 0.53975 0.55666 0.60008 Eigenvalues --- 0.64084 0.67265 1.29784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.91503025D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.62716769D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00001 0.00001 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00001 0.00001 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54013 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04270 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00001 -0.00001 2.93251 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64359 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64039 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04725 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11127 A5 2.26184 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12445 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15171 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14569 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00001 0.00001 1.96765 A16 1.89906 0.00000 0.00000 -0.00001 -0.00001 1.89905 A17 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A18 1.92600 0.00000 0.00000 -0.00001 -0.00001 1.92599 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91602 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91247 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20668 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07763 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08985 A55 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09865 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14252 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00695 D4 -3.11388 0.00000 0.00000 -0.00001 -0.00001 -3.11388 D5 1.25576 0.00000 0.00000 -0.00002 -0.00002 1.25574 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95110 0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00001 -0.00001 0.00139 D9 3.11652 -0.00000 0.00000 -0.00002 -0.00002 3.11650 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 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-0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14092 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000594 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-1.512243D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976547 7.927054 6.670900 2 9 0 -1.997723 10.815110 2.821783 3 9 0 2.359734 9.388029 -0.061925 4 8 0 1.085640 8.421206 4.461229 5 7 0 1.126782 11.192997 5.092075 6 7 0 2.133770 10.914630 5.950746 7 7 0 2.715763 12.606171 4.574821 8 7 0 -0.490486 7.381927 6.489630 9 7 0 3.765994 4.254046 11.994233 10 6 0 3.058750 11.785237 5.601340 11 6 0 1.495509 12.200694 4.282501 12 6 0 -0.102778 10.427971 5.112386 13 6 0 -0.055554 9.191714 4.175592 14 6 0 -1.349468 8.336409 4.371349 15 6 0 -1.363206 7.113819 3.443073 16 6 0 -1.475567 7.878477 5.801376 17 6 0 -2.192679 7.231340 8.033146 18 6 0 -0.873242 7.015050 7.765442 19 6 0 2.983970 4.723179 11.281836 20 6 0 0.121998 6.432868 8.683185 21 6 0 -0.114205 6.374034 10.060775 22 6 0 0.817777 5.812294 10.915244 23 6 0 2.013670 5.303847 10.399562 24 6 0 2.264852 5.364957 9.026453 25 6 0 1.323798 5.925865 8.179864 26 6 0 0.065330 9.651155 2.725991 27 6 0 1.174706 9.300925 1.960738 28 6 0 1.276529 9.742005 0.653133 29 6 0 0.310466 10.530614 0.055152 30 6 0 -0.801507 10.887499 0.807262 31 6 0 -0.900485 10.445502 2.113029 32 1 0 4.012428 11.835294 6.107741 33 1 0 0.851062 12.602954 3.514299 34 1 0 0.925588 7.985617 5.320488 35 1 0 -2.207830 8.969390 4.137414 36 1 0 -2.742838 7.006252 8.933935 37 1 0 -1.027415 6.785361 10.475280 38 1 0 0.628310 5.772652 11.981486 39 1 0 3.192762 4.971197 8.628342 40 1 0 1.513419 5.968345 7.114619 41 1 0 1.952449 8.686488 2.392878 42 1 0 0.429439 10.854626 -0.971485 43 1 0 -1.592409 11.502749 0.395435 44 1 0 -0.928560 11.082665 4.834614 45 1 0 -0.245133 10.104457 6.142807 46 1 0 -0.478089 6.499626 3.616378 47 1 0 -2.251510 6.506132 3.627342 48 1 0 -1.372622 7.422579 2.396469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910669 0.000000 3 F 8.714429 5.416619 0.000000 4 O 4.650613 4.233874 4.797602 0.000000 5 N 5.476895 3.880665 5.598374 2.842971 0.000000 6 N 5.963185 5.183584 6.207558 3.087783 1.352341 7 N 7.660945 5.338352 5.655316 4.492676 2.188486 8 N 2.551573 5.245151 7.420988 2.771043 4.369550 9 N 9.342950 12.664985 13.179009 9.016411 10.136777 10 C 7.242538 5.851070 6.189329 4.063216 2.083891 11 C 6.630817 4.031899 5.247095 3.805846 1.344181 12 C 4.116078 2.997926 5.823997 2.421456 1.448274 13 C 4.044518 2.870582 4.881466 1.406269 2.498598 14 C 2.846558 2.994219 5.875202 2.438241 3.848552 15 C 3.699066 3.806332 5.596188 2.956814 5.055586 16 C 1.735331 4.215974 7.167048 2.941144 4.273332 17 C 1.718773 6.327695 9.534461 4.992168 5.946717 18 C 2.540406 6.335983 8.794933 4.090516 5.348105 19 C 8.188608 11.554280 12.281343 7.987474 9.144442 20 C 3.985332 7.619272 9.498283 4.765187 6.046858 21 C 4.700651 8.699069 10.847745 6.081567 7.032099 22 C 6.073183 9.922667 11.647392 6.966526 7.934528 23 C 6.759172 10.192548 11.235791 6.770744 7.977347 24 C 6.291680 9.293635 9.939453 5.618938 7.123242 25 C 4.977419 7.977860 8.999268 4.484606 6.108677 26 C 5.271419 2.370687 3.620221 2.358995 3.017004 27 C 6.426979 3.619180 2.345856 2.652225 3.658895 28 C 7.589217 4.071280 1.345340 4.035163 4.672474 29 C 7.832694 3.614266 2.349193 4.946110 5.145456 30 C 6.919342 2.344028 3.605183 4.795352 4.708636 31 C 5.605961 1.357525 4.059273 3.681916 3.680119 32 H 8.027282 6.925331 6.839976 4.788850 3.125871 33 H 6.817533 3.433882 5.039962 4.294033 2.133865 34 H 4.129613 4.774443 5.744032 0.976566 3.221791 35 H 2.845337 2.276338 6.218710 3.354446 4.120127 36 H 2.454348 7.240235 10.612945 6.055117 6.874786 37 H 4.424464 8.703815 11.370107 6.581018 7.283317 38 H 6.770433 10.780659 12.693011 7.986129 8.780239 39 H 7.115409 9.736970 9.783817 5.805803 7.448775 40 H 4.918661 7.365303 7.994577 3.638681 5.615795 41 H 6.570633 4.507643 2.585362 2.258275 3.774914 42 H 8.864394 4.503505 2.589256 5.988866 6.112900 43 H 7.354108 2.554269 4.505625 5.761817 5.435842 44 H 4.186178 2.294817 6.136836 3.358539 2.074341 45 H 3.532788 3.821754 6.767370 2.726169 2.042329 46 H 4.196421 4.643713 5.470467 2.617534 5.175038 47 H 3.436269 4.390970 6.571118 3.936933 5.960285 48 H 4.593238 3.475760 4.882333 3.362074 5.265868 6 7 8 9 10 6 N 0.000000 7 N 2.256811 0.000000 8 N 4.433633 6.421779 0.000000 9 N 9.140639 11.220902 7.629018 0.000000 10 C 1.317433 1.358423 5.724969 9.903944 0.000000 11 C 2.200995 1.318667 5.660044 11.303766 2.087023 12 C 2.437587 3.602458 3.365338 10.022203 3.475128 13 C 3.303445 4.415665 2.969724 10.005794 4.296279 14 C 4.612446 5.899014 2.477095 10.046989 5.730592 15 C 5.741379 6.934318 3.180414 10.373492 6.784834 16 C 4.718882 6.436052 1.300246 8.886053 5.988557 17 C 6.051543 8.058637 2.302733 7.749856 7.364046 18 C 5.248045 7.370323 1.381593 6.857720 6.549702 19 C 8.214465 10.353625 6.488915 1.157219 9.063459 20 C 5.621356 7.855950 2.467293 5.384143 6.838870 21 C 6.524013 8.771769 3.729680 4.825822 7.696449 22 C 7.239607 9.484729 4.874562 3.504902 8.302746 23 C 7.161514 9.367202 5.086923 2.591465 8.131639 24 C 6.346340 8.512081 4.253884 3.506461 7.319951 25 C 5.523840 7.717538 2.875523 4.827909 6.632578 26 C 4.034086 4.378936 4.429820 11.345660 4.667173 27 C 4.409536 4.486974 5.192907 11.526351 4.793268 28 C 5.493142 5.065024 6.538884 12.842728 5.642328 29 C 6.183035 5.524563 7.208207 13.923994 6.315643 30 C 5.922163 5.433187 6.683942 13.784523 6.220186 31 C 4.914758 4.879155 5.358005 12.559790 5.444148 32 H 2.098005 2.150682 6.344647 9.601398 1.080948 33 H 3.229868 2.145187 6.157228 12.251953 3.146154 34 H 3.230487 5.011014 1.933028 8.156678 4.366506 35 H 5.091328 6.136715 3.316961 10.938493 6.148898 36 H 6.925038 8.953061 3.344974 7.700971 8.222124 37 H 6.893139 9.094429 4.065660 5.629524 8.090167 38 H 8.066981 10.291411 5.831120 3.485884 9.097499 39 H 6.604194 8.657447 4.894080 3.488857 7.457335 40 H 5.119099 7.208116 2.530704 5.641236 6.205989 41 H 4.201895 4.550542 4.945016 10.729469 4.595691 42 H 7.129209 6.249535 8.280950 14.926824 7.140122 43 H 6.715040 6.102881 7.438724 14.689734 6.986740 44 H 3.263716 3.958491 4.077554 10.951211 4.120694 45 H 2.520406 4.181395 2.755477 9.195414 3.746179 46 H 5.635897 6.957671 3.005692 9.656258 6.662356 47 H 6.638052 7.923508 3.472883 10.549270 7.743674 48 H 6.092790 6.951959 4.187336 11.338520 6.995788 11 12 13 14 15 11 C 0.000000 12 C 2.527009 0.000000 13 C 3.386914 1.551820 0.000000 14 C 4.799425 2.545192 1.563356 0.000000 15 C 5.895183 3.919042 2.562067 1.535126 0.000000 16 C 5.460387 2.976436 2.526697 1.506844 2.481717 17 C 7.236335 4.808011 4.826084 3.916751 4.665898 18 C 6.680776 4.390940 4.277090 3.673234 4.351172 19 C 10.349852 8.951803 8.927777 8.921263 9.276816 20 C 7.383791 5.363020 5.287830 4.937673 5.488926 21 C 8.362391 6.396959 6.525192 6.143806 6.775047 22 C 9.233864 7.471616 7.589867 7.341026 7.892021 23 C 9.233278 7.660955 7.624631 7.539661 7.941791 24 C 8.356092 6.823467 6.599939 6.600214 6.884436 25 C 7.388667 5.631474 5.348137 5.240406 5.573905 26 C 3.311839 2.515271 1.525465 2.537207 2.998833 27 C 3.728560 3.582609 2.535951 3.621159 3.663571 28 C 4.389238 4.717836 3.805914 4.764104 4.653958 29 C 4.697230 5.075128 4.347948 5.118542 5.094474 30 C 4.367842 4.385600 3.844189 4.417131 4.637205 31 C 3.678055 3.103673 2.557354 3.122478 3.617076 32 H 3.130479 4.461638 5.222087 6.633791 7.634803 33 H 1.080397 2.862559 3.591075 4.876502 5.919346 34 H 4.378253 2.658183 1.930828 2.489940 3.085985 35 H 4.917021 2.740305 2.164065 1.091868 2.153751 36 H 8.159758 5.769083 5.885539 4.952574 5.662555 37 H 8.604736 6.548602 6.813304 6.306143 7.047878 38 H 10.067081 8.330127 8.549247 8.270347 8.869575 39 H 8.604221 7.280035 6.941995 7.076616 7.227357 40 H 6.845684 5.148718 4.635694 4.618374 4.802847 41 H 4.016106 3.827851 2.732288 3.865173 3.817036 42 H 5.527456 6.121991 5.430737 6.168615 6.057684 43 H 5.013147 5.061993 4.689605 5.088479 5.348209 44 H 2.725972 1.089815 2.184524 2.816683 4.228126 45 H 3.299209 1.089354 2.176918 2.735619 4.181216 46 H 6.069677 4.220283 2.781832 2.168653 1.091192 47 H 6.848168 4.712030 3.512143 2.171898 1.091935 48 H 5.883338 4.245125 2.833688 2.176183 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431838 0.000000 18 C 2.228420 1.363583 0.000000 19 C 7.738140 6.606251 5.700507 0.000000 20 C 3.598170 2.533345 1.473666 4.226926 0.000000 21 C 4.717958 3.027590 2.501117 3.716854 1.398930 22 C 5.973289 4.402615 3.771925 2.452132 2.418947 23 C 6.320349 5.196973 4.266271 1.434247 2.792680 24 C 5.541628 4.933521 3.763056 2.452705 2.418696 25 C 4.160089 3.753851 2.486977 3.718179 1.398108 26 C 3.869722 6.254599 5.764204 10.295916 6.771171 27 C 4.878300 7.245454 6.566119 10.540971 7.384121 28 C 6.127901 8.532493 7.914717 11.877428 8.761568 29 C 6.575928 8.988844 8.556222 12.919456 9.553533 30 C 5.869391 8.216828 7.963497 12.729705 9.095426 31 C 4.530368 6.859182 6.611998 11.484815 7.766186 32 H 6.772617 7.962846 7.060630 8.855008 7.138247 33 H 5.741481 7.651050 7.229807 11.268308 8.082010 34 H 2.451179 4.201314 3.186784 7.100571 3.790055 35 H 2.120158 4.265885 4.331646 9.799380 5.703164 36 H 3.489940 1.079241 2.204732 6.597074 2.932394 37 H 4.820905 2.742399 2.723921 4.581958 2.158010 38 H 6.859632 5.067064 4.644700 2.672085 3.401621 39 H 6.183632 5.870730 4.631881 2.673226 3.401335 40 H 3.782492 4.021693 2.686134 4.591150 2.147611 41 H 4.901227 7.149277 6.296244 9.787003 6.928010 42 H 7.639251 10.054207 9.631886 13.937867 10.623518 43 H 6.509470 8.771539 8.658733 13.616884 9.865581 44 H 3.391263 5.163459 5.013812 9.864969 6.126646 45 H 2.566228 3.952356 3.545688 8.111404 4.479830 46 H 2.769550 4.794066 4.199589 8.596561 5.102656 47 H 2.685487 4.465478 4.391183 9.443540 5.585737 48 H 3.436835 5.699227 5.407526 10.257504 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783518 2.421088 1.397232 0.000000 25 C 2.409675 2.784109 2.406220 1.384527 0.000000 26 C 8.035596 9.075621 9.032099 7.931281 6.723560 27 C 8.708535 9.616711 9.375193 8.161164 7.077484 28 C 10.088661 10.998363 10.734687 9.499885 8.439006 29 C 10.842969 11.851645 11.714385 10.535078 9.393694 30 C 10.318491 11.425896 11.450529 10.366105 9.137286 31 C 8.964471 10.094455 10.178189 9.144764 7.885495 32 H 7.904488 8.342326 8.066880 7.310141 6.814967 33 H 9.087767 10.044309 10.101260 9.207130 8.159319 34 H 5.113579 6.003020 5.845751 4.732406 3.546432 35 H 6.797451 8.066011 8.394747 7.543177 6.170643 36 H 2.929023 4.246069 5.260287 5.270614 4.274739 37 H 1.083954 2.131938 3.383610 3.867256 3.396450 38 H 2.145256 1.083671 2.154411 3.402456 3.867753 39 H 3.867279 3.402634 2.153633 1.083769 2.146054 40 H 3.390218 3.866914 3.388608 2.140990 1.082824 41 H 8.271345 9.065274 8.692123 7.425260 6.442472 42 H 11.919816 12.917826 12.752319 11.552661 10.432629 43 H 11.041177 12.200682 12.309052 11.271443 10.010156 44 H 7.081464 8.234110 8.545180 7.775705 6.546480 45 H 5.411438 6.506043 6.802060 6.089196 4.906300 46 H 6.455884 7.444806 7.324639 6.170908 4.939777 47 H 6.780455 7.938227 8.093221 7.130933 5.817645 48 H 7.837387 8.942057 8.944580 7.837201 6.554272 26 27 28 29 30 26 C 0.000000 27 C 1.392476 0.000000 28 C 2.402497 1.383744 0.000000 29 C 2.822573 2.426995 1.383027 0.000000 30 C 2.441613 2.784447 2.377845 1.389071 0.000000 31 C 1.392661 2.374798 2.713962 2.389247 1.382095 32 H 5.637932 5.627906 6.451337 7.213913 7.222698 33 H 3.154666 3.663563 4.068455 4.068481 3.605804 34 H 3.200856 3.616631 4.999226 5.880404 5.636754 35 H 2.761192 4.036012 4.987775 5.044214 4.092286 36 H 7.308892 8.320947 9.602674 10.028788 9.212799 37 H 8.334168 9.147395 10.513062 11.153291 10.504720 38 H 10.051066 10.637794 12.021129 12.844324 12.372119 39 H 8.156015 8.202197 9.488757 10.616700 10.588962 40 H 5.909324 6.146813 7.486483 8.491022 8.327047 41 H 2.145405 1.081277 2.144224 3.400275 3.865605 42 H 3.905412 3.401079 2.143565 1.083108 2.163389 43 H 3.407050 3.867186 3.376008 2.163740 1.083355 44 H 2.735567 3.982146 4.913712 4.968219 4.034079 45 H 3.460708 4.489021 5.708182 6.127792 5.421324 46 H 3.319673 3.649678 4.729960 5.436267 5.220073 47 H 4.008909 4.725187 5.635943 5.959925 5.408488 48 H 2.672610 3.194828 3.928989 4.239626 3.854533 31 32 33 34 35 31 C 0.000000 32 H 6.482743 0.000000 33 H 3.112246 4.160466 0.000000 34 H 4.435467 4.996835 4.958596 0.000000 35 H 2.825985 7.126514 4.790394 3.490814 0.000000 36 H 7.857955 8.771581 8.579723 5.241518 5.210255 37 H 9.129073 8.365240 9.264357 5.641517 6.806754 38 H 11.025388 9.094436 10.880988 7.025275 8.932653 39 H 9.443091 7.358064 9.480543 5.016841 8.082102 40 H 7.133566 6.456000 7.577536 2.762940 5.631848 41 H 3.363283 5.287599 4.220112 3.180655 4.520106 42 H 3.383831 7.994683 4.832875 6.932987 6.050633 43 H 2.132290 8.009695 4.111972 6.554897 4.560599 44 H 2.795315 5.157582 2.687296 3.642203 2.566818 45 H 4.096938 4.596069 3.788559 2.556615 3.026905 46 H 4.243631 7.405469 6.247213 2.661291 3.059937 47 H 4.431370 8.590068 6.841781 3.892245 2.515893 48 H 3.072672 7.889509 5.747225 3.761472 2.474083 36 37 38 39 40 36 H 0.000000 37 H 2.316725 0.000000 38 H 4.708925 2.456758 0.000000 39 H 6.282212 4.950986 4.296780 0.000000 40 H 4.743721 4.291550 4.950567 2.471002 0.000000 41 H 8.225226 8.821513 10.108669 7.363611 5.465884 42 H 11.090116 12.235595 13.915656 11.593419 9.509775 43 H 9.718434 11.143440 13.114960 11.547285 9.242469 44 H 6.059141 7.091806 9.038687 8.290217 6.108842 45 H 4.860844 5.513500 7.322405 6.659382 4.598298 46 H 5.801912 6.886795 8.469218 6.397735 4.060302 47 H 5.352705 6.962085 8.866965 7.550240 5.159943 48 H 6.692480 8.111252 9.929680 8.104828 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472577 5.967156 4.508157 0.000000 45 H 4.571867 7.185468 6.066519 1.770687 0.000000 46 H 3.490964 6.390470 6.053711 4.763535 4.408165 47 H 4.893989 6.873580 5.987138 4.914505 4.827116 48 H 3.557186 5.135123 4.549751 4.420178 4.743284 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772064 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302386 0.0724393 0.0654545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780425470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000079 -0.000018 0.000032 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2936 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000219 -0.000000065 -0.000000351 2 9 -0.000000549 0.000001060 0.000000706 3 9 -0.000000984 0.000000959 0.000001002 4 8 -0.000000839 0.000001145 -0.000000680 5 7 0.000001526 -0.000002184 0.000002114 6 7 -0.000001254 -0.000000706 -0.000001084 7 7 0.000000678 -0.000000922 0.000000432 8 7 0.000001082 -0.000000594 0.000000380 9 7 0.000000405 -0.000002049 0.000000216 10 6 0.000000546 0.000001393 0.000000960 11 6 0.000000623 0.000001479 -0.000000423 12 6 0.000000434 0.000002985 0.000001029 13 6 0.000001032 -0.000002396 0.000000581 14 6 -0.000000460 0.000001054 -0.000000724 15 6 -0.000000203 -0.000000355 -0.000000867 16 6 -0.000001421 0.000000788 -0.000000257 17 6 0.000000640 -0.000000452 0.000000434 18 6 -0.000000777 -0.000000051 -0.000000319 19 6 -0.000001931 -0.000000252 -0.000002168 20 6 -0.000000274 -0.000000526 -0.000000884 21 6 -0.000000136 -0.000000732 0.000000459 22 6 -0.000000863 -0.000000677 0.000000104 23 6 0.000000541 -0.000001477 -0.000000563 24 6 0.000000193 -0.000001229 -0.000000174 25 6 -0.000000761 -0.000000307 -0.000000431 26 6 0.000000699 0.000000397 -0.000000177 27 6 -0.000001213 0.000000837 0.000000983 28 6 0.000002018 0.000000410 -0.000002079 29 6 -0.000000197 0.000000641 0.000001472 30 6 -0.000000473 0.000001104 0.000000616 31 6 0.000001198 0.000000228 -0.000000876 32 1 0.000000258 -0.000000848 0.000000719 33 1 0.000000507 -0.000000096 0.000000778 34 1 -0.000000414 0.000000297 -0.000000120 35 1 0.000000557 0.000000196 0.000000272 36 1 -0.000000393 -0.000000123 -0.000000337 37 1 -0.000000064 -0.000000646 -0.000000453 38 1 -0.000000238 -0.000001054 -0.000000649 39 1 -0.000000560 -0.000000784 -0.000000598 40 1 -0.000000313 -0.000000528 -0.000000372 41 1 0.000000163 0.000000076 0.000000252 42 1 0.000000447 0.000001039 0.000000130 43 1 0.000000515 0.000001030 0.000000459 44 1 0.000000547 -0.000000049 0.000001005 45 1 0.000000113 -0.000000368 -0.000000113 46 1 -0.000000227 0.000000477 -0.000000205 47 1 -0.000000153 0.000000889 -0.000000264 48 1 -0.000000241 0.000000984 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002985 RMS 0.000000873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001868 RMS 0.000000357 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 64 65 66 67 68 69 70 DE= 1.81D-10 DEPred=-1.51D-10 R=-1.20D+00 Trust test=-1.20D+00 RLast= 3.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00273 0.00348 0.00368 0.00736 0.00827 Eigenvalues --- 0.00933 0.01100 0.01195 0.01661 0.01672 Eigenvalues --- 0.01826 0.01937 0.02035 0.02113 0.02127 Eigenvalues --- 0.02176 0.02192 0.02209 0.02223 0.02233 Eigenvalues --- 0.02237 0.02246 0.02261 0.02265 0.02276 Eigenvalues --- 0.02296 0.02300 0.02337 0.02370 0.02447 Eigenvalues --- 0.02516 0.02695 0.03005 0.03322 0.04402 Eigenvalues --- 0.04873 0.05055 0.05201 0.05423 0.05511 Eigenvalues --- 0.05608 0.06034 0.06678 0.06915 0.07386 Eigenvalues --- 0.08144 0.08479 0.08641 0.09574 0.12622 Eigenvalues --- 0.14198 0.15547 0.15822 0.15933 0.15992 Eigenvalues --- 0.15994 0.16003 0.16005 0.16012 0.16017 Eigenvalues --- 0.16025 0.16065 0.16148 0.17333 0.17949 Eigenvalues --- 0.18873 0.19378 0.21016 0.21994 0.22387 Eigenvalues --- 0.22930 0.23140 0.23522 0.23588 0.23725 Eigenvalues --- 0.24174 0.24533 0.24908 0.24945 0.25042 Eigenvalues --- 0.25076 0.25111 0.25803 0.26166 0.27425 Eigenvalues --- 0.28820 0.29595 0.29618 0.30272 0.31435 Eigenvalues --- 0.33187 0.33873 0.34198 0.34577 0.34684 Eigenvalues --- 0.34781 0.34971 0.35083 0.35479 0.35512 Eigenvalues --- 0.35543 0.35567 0.35581 0.35606 0.35640 Eigenvalues --- 0.35945 0.36128 0.36319 0.36381 0.36902 Eigenvalues --- 0.38427 0.40293 0.41224 0.42786 0.43194 Eigenvalues --- 0.43464 0.44546 0.46120 0.46470 0.46698 Eigenvalues --- 0.46870 0.47309 0.47622 0.47970 0.48328 Eigenvalues --- 0.48572 0.49201 0.50504 0.51977 0.52580 Eigenvalues --- 0.52856 0.53947 0.54714 0.57379 0.60990 Eigenvalues --- 0.65824 0.67179 1.30761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.67360541D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31913 0.68087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00001 2.55555 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04270 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93251 0.00000 0.00001 0.00000 0.00001 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64359 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64039 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.886932D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927010 6.670888 2 9 0 -1.997750 10.815100 2.821756 3 9 0 2.359735 9.388036 -0.061919 4 8 0 1.085624 8.421230 4.461230 5 7 0 1.126780 11.192980 5.092103 6 7 0 2.133691 10.914640 5.950867 7 7 0 2.715835 12.606087 4.574894 8 7 0 -0.490485 7.381937 6.489622 9 7 0 3.766031 4.254090 11.994215 10 6 0 3.058719 11.785208 5.601490 11 6 0 1.495594 12.200623 4.282499 12 6 0 -0.102803 10.427992 5.112373 13 6 0 -0.055573 9.191725 4.175586 14 6 0 -1.349484 8.336416 4.371343 15 6 0 -1.363224 7.113832 3.443057 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192679 7.231304 8.033133 18 6 0 -0.873238 7.015044 7.765431 19 6 0 2.984002 4.723216 11.281818 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114164 6.374094 10.060769 22 6 0 0.817825 5.812364 10.915237 23 6 0 2.013697 5.303873 10.399546 24 6 0 2.264849 5.364929 9.026429 25 6 0 1.323788 5.925829 8.179841 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174695 9.300933 1.960736 28 6 0 1.276524 9.742008 0.653129 29 6 0 0.310458 10.530608 0.055142 30 6 0 -0.801522 10.887490 0.807242 31 6 0 -0.900504 10.445497 2.113010 32 1 0 4.012356 11.835269 6.107967 33 1 0 0.851217 12.602850 3.514222 34 1 0 0.925572 7.985645 5.320491 35 1 0 -2.207847 8.969396 4.137417 36 1 0 -2.742838 7.006196 8.933918 37 1 0 -1.027355 6.785458 10.475279 38 1 0 0.628383 5.772764 11.981485 39 1 0 3.192741 4.971135 8.628310 40 1 0 1.513386 5.968268 7.114591 41 1 0 1.952438 8.686502 2.392885 42 1 0 0.429437 10.854618 -0.971496 43 1 0 -1.592424 11.502734 0.395407 44 1 0 -0.928561 11.082704 4.834575 45 1 0 -0.245198 10.104482 6.142789 46 1 0 -0.478101 6.499644 3.616349 47 1 0 -2.251523 6.506140 3.627331 48 1 0 -1.372653 7.422603 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476907 3.880716 5.598387 2.842938 0.000000 6 N 5.963137 5.183633 6.207673 3.087808 1.352338 7 N 7.660959 5.338446 5.655324 4.492609 2.188486 8 N 2.551573 5.245159 7.420974 2.771032 4.369513 9 N 9.342947 12.664992 13.178977 9.016402 10.136715 10 C 7.242505 5.851146 6.189443 4.063207 2.083890 11 C 6.630861 4.031984 5.247032 3.805763 1.344182 12 C 4.116108 2.997933 5.823993 2.421454 1.448273 13 C 4.044526 2.870584 4.881464 1.406267 2.498597 14 C 2.846558 2.994219 5.875203 2.438242 3.848550 15 C 3.699054 3.806314 5.596185 2.956827 5.055584 16 C 1.735331 4.215986 7.167044 2.941139 4.273321 17 C 1.718774 6.327720 9.534455 4.992163 5.946708 18 C 2.540405 6.335998 8.794919 4.090506 5.348074 19 C 8.188605 11.554287 12.281311 7.987463 9.144380 20 C 3.985330 7.619284 9.498263 4.765176 6.046813 21 C 4.700653 8.699066 10.847711 6.081537 7.032016 22 C 6.073185 9.922664 11.647354 6.966499 7.934442 23 C 6.759170 10.192557 11.235762 6.770733 7.977289 24 C 6.291676 9.293658 9.939439 5.618949 7.123222 25 C 4.977413 7.977886 8.999259 4.484620 6.108667 26 C 5.271430 2.370688 3.620220 2.358994 3.017027 27 C 6.426982 3.619180 2.345856 2.652222 3.658906 28 C 7.589226 4.071282 1.345339 4.035161 4.672497 29 C 7.832708 3.614266 2.349193 4.946107 5.145493 30 C 6.919362 2.344028 3.605184 4.795351 4.708684 31 C 5.605982 1.357526 4.059273 3.681915 3.680164 32 H 8.027222 6.925410 6.840146 4.788859 3.125870 33 H 6.817616 3.433973 5.039785 4.293916 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221746 35 H 2.845340 2.276341 6.218721 3.354444 4.120132 36 H 2.454348 7.240264 10.612939 6.055112 6.874783 37 H 4.424468 8.703797 11.370062 6.580974 7.283209 38 H 6.770437 10.780648 12.692964 7.986093 8.780132 39 H 7.115402 9.737001 9.783812 5.805829 7.448779 40 H 4.918653 7.365344 7.994586 3.638726 5.615829 41 H 6.570627 4.507643 2.585363 2.258271 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112938 43 H 7.354135 2.554271 4.505625 5.761816 5.435897 44 H 4.186257 2.294824 6.136810 3.358537 2.074345 45 H 3.532790 3.821737 6.767375 2.726182 2.042325 46 H 4.196412 4.643692 5.470445 2.617547 5.175026 47 H 3.436246 4.390955 6.571118 3.936942 5.960282 48 H 4.593224 3.475725 4.882342 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421714 0.000000 9 N 9.140542 11.220744 7.629017 0.000000 10 C 1.317434 1.358423 5.724895 9.903785 0.000000 11 C 2.200994 1.318668 5.660002 11.303664 2.087024 12 C 2.437582 3.602458 3.365346 10.022210 3.475126 13 C 3.303473 4.415656 2.969721 10.005791 4.296298 14 C 4.612444 5.899012 2.477098 10.046992 5.730592 15 C 5.741400 6.934310 3.180426 10.373509 6.784849 16 C 4.718841 6.436031 1.300248 8.886053 5.988519 17 C 6.051468 8.058612 2.302734 7.749851 7.363974 18 C 5.247962 7.370260 1.381593 6.857718 6.549610 19 C 8.214365 10.353473 6.488914 1.157220 9.063302 20 C 5.621260 7.855854 2.467293 5.384142 6.838750 21 C 6.523856 8.771628 3.729673 4.825820 7.696266 22 C 7.239453 9.484570 4.874557 3.504900 8.302553 23 C 7.161413 9.367065 5.086922 2.591465 8.131489 24 C 6.346303 8.511987 4.253890 3.506461 7.319865 25 C 5.523812 7.717467 2.875531 4.827909 6.632512 26 C 4.034161 4.378965 4.429816 11.345653 4.667246 27 C 4.409634 4.486978 5.192896 11.526333 4.793356 28 C 5.493253 5.065057 6.538876 12.842707 5.642443 29 C 6.183142 5.524636 7.208201 13.923977 6.315769 30 C 5.922254 5.433284 6.683942 13.784517 6.220303 31 C 4.914832 4.879234 5.358007 12.559788 5.444241 32 H 2.098004 2.150684 6.344557 9.601191 1.080948 33 H 3.229866 2.145189 6.157198 12.251866 3.146155 34 H 3.230470 5.010933 1.933014 8.156672 4.366459 35 H 5.091319 6.136738 3.316960 10.938492 6.148905 36 H 6.924958 8.953043 3.344975 7.700966 8.222049 37 H 6.892942 9.094270 4.065646 5.629524 8.089952 38 H 8.066795 10.291227 5.831112 3.485881 9.097272 39 H 6.604205 8.657374 4.894089 3.488859 7.457291 40 H 5.119143 7.208092 2.530721 5.641237 6.205991 41 H 4.201986 4.550504 4.944999 10.729443 4.595757 42 H 7.129320 6.249616 8.280945 14.926805 7.140257 43 H 6.715127 6.102998 7.438729 14.689732 6.986861 44 H 3.263700 3.958504 4.077593 10.951238 4.120689 45 H 2.520377 4.181392 2.755487 9.195446 3.746160 46 H 5.635922 6.957635 3.005710 9.656284 6.662363 47 H 6.638056 7.923502 3.472893 10.549286 7.743678 48 H 6.092832 6.951966 4.187347 11.338541 6.995829 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551823 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895163 3.919047 2.562068 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481719 17 C 7.236348 4.808038 4.826090 3.916753 4.665897 18 C 6.680748 4.390956 4.277090 3.673236 4.351179 19 C 10.349755 8.951809 8.927772 8.921265 9.276831 20 C 7.383737 5.363032 5.287828 4.937675 5.488938 21 C 8.362306 6.396940 6.525171 6.143801 6.775063 22 C 9.233766 7.471600 7.589849 7.341023 7.892039 23 C 9.233192 7.660963 7.624627 7.539663 7.941806 24 C 8.356036 6.823505 6.599955 6.600224 6.884448 25 C 7.388628 5.631518 5.348156 5.240417 5.573914 26 C 3.311828 2.515272 1.525466 2.537207 2.998825 27 C 3.728506 3.582607 2.535950 3.621159 3.663566 28 C 4.389203 4.717835 3.805916 4.764107 4.653953 29 C 4.697238 5.075126 4.347948 5.118543 5.094462 30 C 4.367890 4.385601 3.844190 4.417132 4.637189 31 C 3.678101 3.103676 2.557356 3.122478 3.617060 32 H 3.130480 4.461634 5.222114 6.633789 7.634827 33 H 1.080397 2.862560 3.591023 4.876494 5.919302 34 H 4.378172 2.658181 1.930825 2.489940 3.086002 35 H 4.917047 2.740301 2.164064 1.091867 2.153751 36 H 8.159783 5.769114 5.885546 4.952576 5.662550 37 H 8.604638 6.548558 6.813267 6.306129 7.047892 38 H 10.066966 8.330095 8.549219 8.270340 8.869595 39 H 8.604177 7.280090 6.942022 7.076629 7.227366 40 H 6.845678 5.148794 4.635737 4.618393 4.802850 41 H 4.016016 3.827847 2.732285 3.865170 3.817037 42 H 5.527466 6.121989 5.430737 6.168617 6.057672 43 H 5.013221 5.061996 4.689608 5.088483 5.348192 44 H 2.725996 1.089814 2.184531 2.816710 4.228144 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069628 4.220291 2.781830 2.168653 1.091192 47 H 6.848158 4.712034 3.512143 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245452 6.566109 10.540951 7.384108 28 C 6.127901 8.532494 7.914710 11.877406 8.761556 29 C 6.575930 8.988852 8.556219 12.919439 9.553525 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530375 6.859199 6.612004 11.484812 7.766190 32 H 6.772564 7.962739 7.060509 8.854803 7.138091 33 H 5.741493 7.651102 7.229806 11.268227 8.081979 34 H 2.451170 4.201303 3.186771 7.100562 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742414 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672084 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021679 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296226 9.786975 6.927988 42 H 7.639254 10.054215 9.631884 13.937847 10.623509 43 H 6.509480 8.771561 8.658743 13.616882 9.865587 44 H 3.391314 5.163531 5.013864 9.864998 6.126689 45 H 2.566226 3.952371 3.545706 8.111435 4.479855 46 H 2.769555 4.794068 4.199602 8.596585 5.102675 47 H 2.685485 4.465470 4.391187 9.443554 5.585747 48 H 3.436835 5.699225 5.407532 10.257523 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075601 9.032092 7.931291 6.723573 27 C 8.708506 9.616681 9.375175 8.161163 7.077487 28 C 10.088634 10.998335 10.734668 9.499881 8.439007 29 C 10.842947 11.851621 11.714370 10.535078 9.393698 30 C 10.318477 11.425881 11.450525 10.366115 9.137299 31 C 8.964459 10.094443 10.178188 9.144779 7.885512 32 H 7.904255 8.342077 8.066686 7.310028 6.814877 33 H 9.087719 10.044244 10.101193 9.207077 8.159285 34 H 5.113549 6.002994 5.845742 4.732419 3.546449 35 H 6.797441 8.066002 8.394745 7.543184 6.170652 36 H 2.929040 4.246079 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271307 9.065236 8.692097 7.425251 6.442467 42 H 11.919794 12.917802 12.752303 11.552659 10.432631 43 H 11.041169 12.200674 12.309052 11.271457 10.010174 44 H 7.081480 8.234124 8.545213 7.775761 6.546544 45 H 5.411426 6.506040 6.802090 6.089260 4.906368 46 H 6.455910 7.444834 7.324663 6.170925 4.939791 47 H 6.780477 7.938250 8.093234 7.130935 5.817642 48 H 7.837401 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638023 5.628028 6.451494 7.214075 7.222838 33 H 3.154590 3.663415 4.068311 4.068395 3.605793 34 H 3.200855 3.616628 4.999225 5.880401 5.636753 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308900 8.320946 9.602676 10.028797 9.212818 37 H 8.334134 9.147353 10.513024 11.153257 10.504694 38 H 10.051037 10.637755 12.021091 12.844292 12.372096 39 H 8.156036 8.202207 9.488763 10.616709 10.588980 40 H 5.909357 6.146835 7.486501 8.491042 8.327076 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913690 4.968195 4.034062 45 H 3.460707 4.489026 5.708186 6.127788 5.421315 46 H 3.319655 3.649659 4.729937 5.436239 5.220046 47 H 4.008904 4.725185 5.635941 5.959918 5.408478 48 H 2.672602 3.194833 3.928991 4.239613 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482849 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996795 4.958500 0.000000 35 H 2.825994 7.126515 4.790431 3.490809 0.000000 36 H 7.857974 8.771464 8.579794 5.241508 5.210258 37 H 9.129047 8.364968 9.264307 5.641472 6.806734 38 H 11.025367 9.094144 10.880913 7.025240 8.932640 39 H 9.443115 7.358005 9.480490 5.016870 8.082114 40 H 7.133600 6.455993 7.577519 2.762992 5.631866 41 H 3.363282 5.287705 4.219936 3.180650 4.520110 42 H 3.383830 7.994860 4.832792 6.932984 6.050647 43 H 2.132291 8.009836 4.112012 6.554897 4.560612 44 H 2.795305 5.157571 2.687338 3.642211 2.566841 45 H 4.096930 4.596042 3.788579 2.556629 3.026868 46 H 4.243608 7.405489 6.247130 2.661315 3.059937 47 H 4.431360 8.590073 6.841758 3.892257 2.515895 48 H 3.072646 7.889566 5.747170 3.761494 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821464 10.108622 7.363615 5.465901 42 H 11.090127 12.235561 13.915622 11.593424 9.509793 43 H 9.718460 11.143420 13.114943 11.547306 9.242499 44 H 6.059219 7.091800 9.038687 8.290285 6.108931 45 H 4.860862 5.513453 7.322383 6.659466 4.598401 46 H 5.801911 6.886820 8.469248 6.397748 4.060305 47 H 5.352692 6.962111 8.866995 7.550235 5.159925 48 H 6.692473 8.111261 9.929697 8.104845 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967130 4.508142 0.000000 45 H 4.571876 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390442 6.053684 4.763552 4.408175 47 H 4.893989 6.873574 5.987127 4.914530 4.827105 48 H 3.557202 5.135111 4.549722 4.420179 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781030206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000060 0.000003 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2244 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2578. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000153 -0.000000107 2 9 0.000000134 0.000000741 0.000000434 3 9 -0.000000094 0.000000694 0.000000254 4 8 -0.000000147 0.000000230 -0.000000058 5 7 0.000000429 -0.000000408 0.000000686 6 7 0.000000165 -0.000000385 0.000000091 7 7 0.000000492 -0.000000290 0.000000679 8 7 0.000000030 -0.000000210 -0.000000122 9 7 -0.000000425 -0.000001506 -0.000000646 10 6 0.000000367 -0.000000072 0.000000605 11 6 0.000000519 0.000000287 0.000000461 12 6 0.000000309 0.000000498 0.000000377 13 6 0.000000230 -0.000000105 0.000000221 14 6 -0.000000031 0.000000448 -0.000000088 15 6 -0.000000185 0.000000448 -0.000000285 16 6 -0.000000296 0.000000293 -0.000000056 17 6 -0.000000068 -0.000000119 -0.000000073 18 6 -0.000000214 -0.000000179 -0.000000330 19 6 -0.000000499 -0.000001199 -0.000000703 20 6 -0.000000259 -0.000000497 -0.000000370 21 6 -0.000000234 -0.000000659 -0.000000264 22 6 -0.000000421 -0.000000892 -0.000000375 23 6 -0.000000255 -0.000001053 -0.000000535 24 6 -0.000000318 -0.000000825 -0.000000547 25 6 -0.000000337 -0.000000555 -0.000000454 26 6 0.000000149 0.000000477 0.000000130 27 6 -0.000000043 0.000000478 0.000000187 28 6 0.000000402 0.000000608 -0.000000117 29 6 0.000000138 0.000000862 0.000000458 30 6 0.000000189 0.000000909 0.000000412 31 6 0.000000342 0.000000640 0.000000129 32 1 0.000000382 -0.000000596 0.000000525 33 1 0.000000460 0.000000239 0.000000643 34 1 -0.000000120 -0.000000020 -0.000000127 35 1 0.000000089 0.000000485 0.000000081 36 1 -0.000000183 -0.000000181 -0.000000235 37 1 -0.000000171 -0.000000649 -0.000000296 38 1 -0.000000293 -0.000001095 -0.000000444 39 1 -0.000000406 -0.000000844 -0.000000585 40 1 -0.000000298 -0.000000402 -0.000000402 41 1 0.000000016 0.000000274 0.000000055 42 1 0.000000274 0.000001018 0.000000352 43 1 0.000000353 0.000001041 0.000000496 44 1 0.000000306 0.000000223 0.000000490 45 1 0.000000181 -0.000000081 0.000000223 46 1 -0.000000242 0.000000409 -0.000000304 47 1 -0.000000234 0.000000641 -0.000000303 48 1 -0.000000154 0.000000727 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000051 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 71 DE= -1.87D-10 DEPred=-1.89D-10 R= 9.91D-01 Trust test= 9.91D-01 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00302 0.00357 0.00440 0.00796 Eigenvalues --- 0.00897 0.01023 0.01097 0.01577 0.01659 Eigenvalues --- 0.01826 0.01929 0.02026 0.02107 0.02126 Eigenvalues --- 0.02176 0.02192 0.02213 0.02224 0.02233 Eigenvalues --- 0.02237 0.02246 0.02260 0.02263 0.02275 Eigenvalues --- 0.02293 0.02300 0.02335 0.02343 0.02438 Eigenvalues --- 0.02516 0.02676 0.02996 0.03328 0.04399 Eigenvalues --- 0.04778 0.04973 0.05145 0.05425 0.05523 Eigenvalues --- 0.05613 0.05990 0.06669 0.06877 0.07270 Eigenvalues --- 0.07918 0.08469 0.08714 0.09546 0.12581 Eigenvalues --- 0.14914 0.15538 0.15654 0.15880 0.15960 Eigenvalues --- 0.15993 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16018 0.16056 0.16149 0.17452 0.18054 Eigenvalues --- 0.18839 0.19143 0.20690 0.21933 0.22101 Eigenvalues --- 0.22682 0.22921 0.23148 0.23426 0.23653 Eigenvalues --- 0.24128 0.24273 0.24762 0.24934 0.24988 Eigenvalues --- 0.25055 0.25115 0.25790 0.26168 0.26806 Eigenvalues --- 0.28827 0.29585 0.29611 0.30277 0.31496 Eigenvalues --- 0.33227 0.33914 0.34063 0.34548 0.34704 Eigenvalues --- 0.34788 0.34931 0.35035 0.35473 0.35489 Eigenvalues --- 0.35540 0.35565 0.35576 0.35605 0.35616 Eigenvalues --- 0.35946 0.36072 0.36297 0.36404 0.36713 Eigenvalues --- 0.38354 0.40448 0.41172 0.42733 0.43177 Eigenvalues --- 0.43262 0.43819 0.46113 0.46122 0.46507 Eigenvalues --- 0.46943 0.47311 0.47570 0.47992 0.48344 Eigenvalues --- 0.48530 0.49097 0.50150 0.51162 0.51992 Eigenvalues --- 0.52851 0.53604 0.53978 0.55866 0.60036 Eigenvalues --- 0.64296 0.67203 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.65896635D-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= 2.56246047D-03 Quartic linear search produced a step of 0.06540. Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 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-0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 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A21 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 -0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 -0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 -0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.709187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927012 6.670889 2 9 0 -1.997752 10.815100 2.821754 3 9 0 2.359733 9.388032 -0.061921 4 8 0 1.085623 8.421230 4.461229 5 7 0 1.126781 11.192977 5.092106 6 7 0 2.133687 10.914635 5.950875 7 7 0 2.715838 12.606086 4.574909 8 7 0 -0.490485 7.381937 6.489620 9 7 0 3.766033 4.254093 11.994213 10 6 0 3.058717 11.785206 5.601506 11 6 0 1.495599 12.200621 4.282506 12 6 0 -0.102804 10.427992 5.112371 13 6 0 -0.055574 9.191725 4.175584 14 6 0 -1.349485 8.336416 4.371341 15 6 0 -1.363225 7.113832 3.443055 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192678 7.231307 8.033133 18 6 0 -0.873238 7.015046 7.765429 19 6 0 2.984005 4.723219 11.281815 20 6 0 0.122012 6.432876 8.683171 21 6 0 -0.114162 6.374098 10.060768 22 6 0 0.817828 5.812368 10.915236 23 6 0 2.013699 5.303876 10.399543 24 6 0 2.264850 5.364930 9.026426 25 6 0 1.323788 5.925829 8.179839 26 6 0 0.065312 9.651160 2.725979 27 6 0 1.174693 9.300932 1.960734 28 6 0 1.276522 9.742005 0.653127 29 6 0 0.310456 10.530605 0.055139 30 6 0 -0.801524 10.887488 0.807239 31 6 0 -0.900505 10.445496 2.113008 32 1 0 4.012350 11.835265 6.107989 33 1 0 0.851227 12.602849 3.514226 34 1 0 0.925570 7.985645 5.320490 35 1 0 -2.207848 8.969396 4.137416 36 1 0 -2.742836 7.006200 8.933919 37 1 0 -1.027353 6.785462 10.475278 38 1 0 0.628386 5.772769 11.981484 39 1 0 3.192741 4.971136 8.628307 40 1 0 1.513385 5.968267 7.114588 41 1 0 1.952436 8.686501 2.392884 42 1 0 0.429435 10.854613 -0.971499 43 1 0 -1.592426 11.502731 0.395404 44 1 0 -0.928559 11.082707 4.834571 45 1 0 -0.245203 10.104483 6.142787 46 1 0 -0.478101 6.499644 3.616347 47 1 0 -2.251524 6.506140 3.627330 48 1 0 -1.372654 7.422603 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476904 3.880721 5.598391 2.842935 0.000000 6 N 5.963130 5.183637 6.207683 3.087807 1.352338 7 N 7.660956 5.338456 5.655340 4.492609 2.188486 8 N 2.551573 5.245159 7.420973 2.771032 4.369510 9 N 9.342946 12.664992 13.178975 9.016401 10.136707 10 C 7.242498 5.851154 6.189460 4.063208 2.083890 11 C 6.630860 4.031993 5.247040 3.805761 1.344183 12 C 4.116108 2.997933 5.823994 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699056 3.806314 5.596183 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273318 17 C 1.718774 6.327720 9.534454 4.992162 5.946703 18 C 2.540405 6.335998 8.794918 4.090505 5.348069 19 C 8.188604 11.554287 12.281309 7.987462 9.144372 20 C 3.985330 7.619284 9.498262 4.765175 6.046807 21 C 4.700653 8.699066 10.847709 6.081536 7.032008 22 C 6.073184 9.922664 11.647352 6.966497 7.934434 23 C 6.759169 10.192557 11.235760 6.770732 7.977282 24 C 6.291675 9.293658 9.939437 5.618948 7.123216 25 C 4.977413 7.977886 8.999258 4.484619 6.108662 26 C 5.271430 2.370688 3.620220 2.358994 3.017030 27 C 6.426982 3.619180 2.345856 2.652222 3.658910 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832707 3.614266 2.349193 4.946107 5.145499 30 C 6.919362 2.344028 3.605184 4.795351 4.708691 31 C 5.605982 1.357526 4.059273 3.681915 3.680169 32 H 8.027213 6.925417 6.840166 4.788860 3.125870 33 H 6.817618 3.433984 5.039788 4.293914 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221742 35 H 2.845341 2.276341 6.218720 3.354444 4.120134 36 H 2.454348 7.240264 10.612939 6.055111 6.874777 37 H 4.424468 8.703797 11.370060 6.580972 7.283201 38 H 6.770436 10.780647 12.692962 7.986091 8.780124 39 H 7.115402 9.737001 9.783810 5.805828 7.448773 40 H 4.918653 7.365344 7.994584 3.638726 5.615825 41 H 6.570627 4.507643 2.585363 2.258270 3.774908 42 H 8.864408 4.503506 2.589255 5.988862 6.112945 43 H 7.354135 2.554271 4.505625 5.761816 5.435903 44 H 4.186260 2.294824 6.136809 3.358537 2.074346 45 H 3.532785 3.821735 6.767377 2.726183 2.042325 46 H 4.196414 4.643692 5.470443 2.617547 5.175025 47 H 3.436248 4.390955 6.571116 3.936942 5.960282 48 H 4.593225 3.475725 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421710 0.000000 9 N 9.140531 11.220729 7.629017 0.000000 10 C 1.317434 1.358423 5.724889 9.903770 0.000000 11 C 2.200994 1.318668 5.660000 11.303655 2.087024 12 C 2.437581 3.602458 3.365347 10.022209 3.475125 13 C 3.303474 4.415660 2.969720 10.005790 4.296301 14 C 4.612442 5.899015 2.477097 10.046992 5.730593 15 C 5.741399 6.934314 3.180426 10.373509 6.784852 16 C 4.718836 6.436030 1.300248 8.886053 5.988515 17 C 6.051457 8.058604 2.302734 7.749851 7.363963 18 C 5.247952 7.370252 1.381593 6.857718 6.549600 19 C 8.214353 10.353459 6.488914 1.157220 9.063286 20 C 5.621249 7.855844 2.467293 5.384142 6.838737 21 C 6.523842 8.771615 3.729673 4.825820 7.696250 22 C 7.239440 9.484556 4.874557 3.504900 8.302536 23 C 7.161401 9.367051 5.086922 2.591465 8.131474 24 C 6.346294 8.511976 4.253890 3.506461 7.319853 25 C 5.523803 7.717458 2.875531 4.827910 6.632501 26 C 4.034166 4.378975 4.429816 11.345652 4.667256 27 C 4.409641 4.486990 5.192895 11.526331 4.793368 28 C 5.493262 5.065073 6.538875 12.842705 5.642459 29 C 6.183151 5.524654 7.208201 13.923976 6.315785 30 C 5.922262 5.433300 6.683942 13.784516 6.220317 31 C 4.914839 4.879246 5.358007 12.559787 5.444252 32 H 2.098004 2.150684 6.344549 9.601171 1.080948 33 H 3.229866 2.145189 6.157198 12.251857 3.146155 34 H 3.230467 5.010931 1.933013 8.156671 4.366457 35 H 5.091318 6.136742 3.316960 10.938492 6.148907 36 H 6.924947 8.953034 3.344976 7.700966 8.222036 37 H 6.892928 9.094256 4.065646 5.629524 8.089935 38 H 8.066781 10.291212 5.831112 3.485881 9.097254 39 H 6.604197 8.657363 4.894089 3.488859 7.457281 40 H 5.119136 7.208086 2.530720 5.641237 6.205984 41 H 4.201992 4.550512 4.944997 10.729441 4.595768 42 H 7.129330 6.249635 8.280944 14.926803 7.140275 43 H 6.715135 6.103015 7.438729 14.689731 6.986875 44 H 3.263699 3.958503 4.077596 10.951239 4.120688 45 H 2.520376 4.181391 2.755487 9.195448 3.746158 46 H 5.635921 6.957638 3.005709 9.656283 6.662364 47 H 6.638054 7.923505 3.472892 10.549286 7.743679 48 H 6.092834 6.951973 4.187347 11.338541 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799425 2.545197 1.563355 0.000000 15 C 5.895166 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236345 4.808037 4.826089 3.916754 4.665899 18 C 6.680744 4.390955 4.277089 3.673236 4.351180 19 C 10.349746 8.951808 8.927771 8.921265 9.276831 20 C 7.383731 5.363032 5.287828 4.937675 5.488938 21 C 8.362298 6.396939 6.525170 6.143801 6.775064 22 C 9.233757 7.471599 7.589848 7.341023 7.892039 23 C 9.233184 7.660962 7.624626 7.539663 7.941806 24 C 8.356028 6.823505 6.599954 6.600224 6.884447 25 C 7.388622 5.631518 5.348156 5.240417 5.573913 26 C 3.311835 2.515273 1.525467 2.537207 2.998825 27 C 3.728512 3.582608 2.535950 3.621159 3.663565 28 C 4.389212 4.717836 3.805916 4.764107 4.653951 29 C 4.697249 5.075127 4.347948 5.118542 5.094460 30 C 4.367902 4.385602 3.844191 4.417132 4.637188 31 C 3.678111 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591024 4.876498 5.919306 34 H 4.378170 2.658181 1.930824 2.489939 3.086001 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159779 5.769112 5.885545 4.952576 5.662552 37 H 8.604630 6.548556 6.813266 6.306129 7.047893 38 H 10.066957 8.330093 8.549218 8.270340 8.869596 39 H 8.604170 7.280090 6.942022 7.076629 7.227365 40 H 6.845674 5.148795 4.635737 4.618393 4.802849 41 H 4.016020 3.827848 2.732284 3.865169 3.817035 42 H 5.527478 6.121990 5.430737 6.168616 6.057670 43 H 5.013233 5.061997 4.689608 5.088483 5.348191 44 H 2.725996 1.089814 2.184532 2.816713 4.228146 45 H 3.299218 1.089354 2.176918 2.735602 4.181210 46 H 6.069629 4.220291 2.781829 2.168653 1.091192 47 H 6.848161 4.712035 3.512142 2.171897 1.091935 48 H 5.883326 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764202 10.295907 6.771166 27 C 4.878296 7.245451 6.566108 10.540949 7.384107 28 C 6.127901 8.532494 7.914709 11.877404 8.761555 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729697 9.095426 31 C 4.530376 6.859199 6.612004 11.484812 7.766189 32 H 6.772559 7.962725 7.060495 8.854783 7.138075 33 H 5.741494 7.651101 7.229804 11.268219 8.081975 34 H 2.451170 4.201301 3.186770 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820894 2.742413 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021679 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786973 6.927986 42 H 7.639254 10.054215 9.631883 13.937846 10.623508 43 H 6.509480 8.771561 8.658743 13.616881 9.865587 44 H 3.391317 5.163533 5.013866 9.864999 6.126691 45 H 2.566224 3.952367 3.545704 8.111436 4.479854 46 H 2.769555 4.794070 4.199602 8.596584 5.102675 47 H 2.685485 4.465472 4.391187 9.443554 5.585747 48 H 3.436835 5.699226 5.407532 10.257523 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075600 9.032091 7.931290 6.723573 27 C 8.708505 9.616680 9.375174 8.161161 7.077486 28 C 10.088633 10.998333 10.734666 9.499880 8.439006 29 C 10.842946 11.851620 11.714369 10.535077 9.393697 30 C 10.318476 11.425880 11.450524 10.366114 9.137299 31 C 8.964458 10.094442 10.178188 9.144778 7.885512 32 H 7.904234 8.342056 8.066666 7.310012 6.814863 33 H 9.087714 10.044237 10.101186 9.207071 8.159281 34 H 5.113547 6.002993 5.845741 4.732418 3.546448 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246078 5.260284 5.270602 4.274725 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065234 8.692095 7.425249 6.442465 42 H 11.919792 12.917800 12.752301 11.552657 10.432630 43 H 11.041169 12.200673 12.309052 11.271456 10.010173 44 H 7.081481 8.234125 8.545214 7.775762 6.546546 45 H 5.411425 6.506040 6.802091 6.089261 4.906369 46 H 6.455910 7.444834 7.324662 6.170925 4.939790 47 H 6.780478 7.938250 8.093234 7.130935 5.817642 48 H 7.837401 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628043 6.451512 7.214094 7.222853 33 H 3.154594 3.663417 4.068316 4.068404 3.605804 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334132 9.147352 10.513022 11.153256 10.504693 38 H 10.051036 10.637754 12.021090 12.844290 12.372095 39 H 8.156035 8.202206 9.488761 10.616707 10.588979 40 H 5.909357 6.146834 7.486500 8.491042 8.327075 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913689 4.968194 4.034061 45 H 3.460707 4.489027 5.708188 6.127789 5.421315 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672602 3.194832 3.928989 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482860 0.000000 33 H 3.112258 4.160468 0.000000 34 H 4.435466 4.996793 4.958497 0.000000 35 H 2.825994 7.126516 4.790437 3.490809 0.000000 36 H 7.857974 8.771448 8.579793 5.241506 5.210258 37 H 9.129047 8.364946 9.264302 5.641470 6.806734 38 H 11.025366 9.094120 10.880906 7.025239 8.932640 39 H 9.443114 7.357991 9.480484 5.016870 8.082114 40 H 7.133600 6.455984 7.577516 2.762993 5.631866 41 H 3.363282 5.287719 4.219936 3.180649 4.520109 42 H 3.383830 7.994880 4.832801 6.932983 6.050646 43 H 2.132291 8.009851 4.112025 6.554897 4.560612 44 H 2.795305 5.157570 2.687338 3.642212 2.566844 45 H 4.096929 4.596040 3.788579 2.556630 3.026865 46 H 4.243607 7.405490 6.247132 2.661314 3.059937 47 H 4.431360 8.590074 6.841763 3.892256 2.515895 48 H 3.072645 7.889572 5.747174 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108620 7.363613 5.465899 42 H 11.090126 12.235560 13.915621 11.593423 9.509792 43 H 9.718460 11.143419 13.114943 11.547305 9.242499 44 H 6.059221 7.091801 9.038688 8.290287 6.108933 45 H 4.860858 5.513450 7.322383 6.659469 4.598403 46 H 5.801913 6.886821 8.469249 6.397747 4.060304 47 H 5.352694 6.962112 8.866995 7.550234 5.159924 48 H 6.692475 8.111261 9.929697 8.104845 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508142 0.000000 45 H 4.571878 7.185465 6.066508 1.770685 0.000000 46 H 3.490948 6.390439 6.053683 4.763554 4.408174 47 H 4.893987 6.873572 5.987126 4.914533 4.827102 48 H 3.557201 5.135109 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780089443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1547. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000193 -0.000000090 2 9 0.000000236 0.000000722 0.000000385 3 9 0.000000064 0.000000655 0.000000137 4 8 -0.000000043 0.000000057 -0.000000016 5 7 0.000000363 -0.000000149 0.000000548 6 7 0.000000136 -0.000000190 0.000000340 7 7 0.000000709 -0.000000156 0.000000604 8 7 -0.000000167 0.000000001 -0.000000144 9 7 -0.000000510 -0.000001448 -0.000000735 10 6 0.000000372 -0.000000385 0.000000379 11 6 0.000000307 0.000000035 0.000000715 12 6 0.000000285 0.000000149 0.000000352 13 6 0.000000086 0.000000276 0.000000123 14 6 -0.000000028 0.000000375 -0.000000022 15 6 -0.000000189 0.000000542 -0.000000207 16 6 -0.000000035 0.000000129 -0.000000104 17 6 -0.000000135 -0.000000122 -0.000000185 18 6 -0.000000163 -0.000000243 -0.000000267 19 6 -0.000000311 -0.000001328 -0.000000515 20 6 -0.000000233 -0.000000488 -0.000000329 21 6 -0.000000256 -0.000000694 -0.000000385 22 6 -0.000000350 -0.000000915 -0.000000401 23 6 -0.000000403 -0.000000975 -0.000000552 24 6 -0.000000359 -0.000000798 -0.000000611 25 6 -0.000000307 -0.000000531 -0.000000421 26 6 0.000000102 0.000000459 0.000000217 27 6 0.000000077 0.000000451 0.000000133 28 6 0.000000156 0.000000647 0.000000159 29 6 0.000000189 0.000000896 0.000000326 30 6 0.000000258 0.000000885 0.000000394 31 6 0.000000251 0.000000669 0.000000266 32 1 0.000000410 -0.000000547 0.000000495 33 1 0.000000455 0.000000274 0.000000601 34 1 -0.000000069 -0.000000030 -0.000000121 35 1 0.000000049 0.000000521 0.000000082 36 1 -0.000000166 -0.000000197 -0.000000227 37 1 -0.000000175 -0.000000644 -0.000000269 38 1 -0.000000287 -0.000001089 -0.000000432 39 1 -0.000000401 -0.000000864 -0.000000577 40 1 -0.000000302 -0.000000413 -0.000000405 41 1 0.000000008 0.000000298 0.000000021 42 1 0.000000251 0.000001027 0.000000377 43 1 0.000000336 0.000001047 0.000000494 44 1 0.000000312 0.000000234 0.000000428 45 1 0.000000198 -0.000000027 0.000000238 46 1 -0.000000250 0.000000390 -0.000000320 47 1 -0.000000253 0.000000605 -0.000000312 48 1 -0.000000147 0.000000696 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000048 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 72 DE= -8.19D-12 DEPred=-2.71D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00302 0.00381 0.00461 0.00797 Eigenvalues --- 0.00898 0.01020 0.01078 0.01569 0.01663 Eigenvalues --- 0.01827 0.01930 0.02012 0.02108 0.02126 Eigenvalues --- 0.02176 0.02192 0.02213 0.02223 0.02233 Eigenvalues --- 0.02237 0.02245 0.02261 0.02263 0.02275 Eigenvalues --- 0.02291 0.02301 0.02321 0.02343 0.02434 Eigenvalues --- 0.02514 0.02681 0.03014 0.03319 0.04411 Eigenvalues --- 0.04779 0.05001 0.05142 0.05427 0.05526 Eigenvalues --- 0.05613 0.05985 0.06673 0.06937 0.07311 Eigenvalues --- 0.07613 0.08464 0.08704 0.09548 0.12605 Eigenvalues --- 0.14961 0.15526 0.15685 0.15884 0.15960 Eigenvalues --- 0.15993 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16017 0.16059 0.16159 0.17442 0.18068 Eigenvalues --- 0.18929 0.19190 0.20838 0.21954 0.22116 Eigenvalues --- 0.22889 0.22929 0.23145 0.23568 0.23664 Eigenvalues --- 0.24184 0.24314 0.24796 0.24932 0.24993 Eigenvalues --- 0.25077 0.25159 0.25775 0.26123 0.26796 Eigenvalues --- 0.28746 0.29582 0.29634 0.30275 0.31567 Eigenvalues --- 0.33231 0.33931 0.33968 0.34558 0.34706 Eigenvalues --- 0.34804 0.34948 0.35029 0.35448 0.35484 Eigenvalues --- 0.35539 0.35569 0.35591 0.35604 0.35617 Eigenvalues --- 0.35947 0.36062 0.36291 0.36365 0.36620 Eigenvalues --- 0.38311 0.40361 0.41197 0.42735 0.43203 Eigenvalues --- 0.43291 0.43819 0.46127 0.46162 0.46530 Eigenvalues --- 0.46957 0.47309 0.47629 0.47997 0.48386 Eigenvalues --- 0.48533 0.48942 0.50218 0.51174 0.52104 Eigenvalues --- 0.52814 0.53540 0.53980 0.55821 0.60004 Eigenvalues --- 0.64257 0.66994 1.30222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.02057658D-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= 2.42320948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 -0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 0.00000 0.00000 -0.00000 -0.00000 1.25574 D6 -0.85315 -0.00000 0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 -0.00000 0.00000 -0.00000 -0.00000 -2.95112 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00001 -0.00001 3.11651 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.649258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976563 7.926995 6.670884 2 9 0 -1.997751 10.815103 2.821758 3 9 0 2.359733 9.388040 -0.061918 4 8 0 1.085622 8.421228 4.461228 5 7 0 1.126785 11.192975 5.092103 6 7 0 2.133695 10.914632 5.950865 7 7 0 2.715844 12.606076 4.574888 8 7 0 -0.490485 7.381939 6.489622 9 7 0 3.766033 4.254104 11.994222 10 6 0 3.058727 11.785197 5.601485 11 6 0 1.495600 12.200617 4.282497 12 6 0 -0.102801 10.427991 5.112375 13 6 0 -0.055575 9.191725 4.175586 14 6 0 -1.349486 8.336417 4.371343 15 6 0 -1.363229 7.113835 3.443054 16 6 0 -1.475577 7.878470 5.801367 17 6 0 -2.192683 7.231291 8.033129 18 6 0 -0.873240 7.015040 7.765429 19 6 0 2.984004 4.723227 11.281822 20 6 0 0.122010 6.432874 8.683172 21 6 0 -0.114168 6.374091 10.060769 22 6 0 0.817822 5.812364 10.915238 23 6 0 2.013698 5.303881 10.399549 24 6 0 2.264854 5.364940 9.026432 25 6 0 1.323792 5.925837 8.179843 26 6 0 0.065311 9.651161 2.725982 27 6 0 1.174692 9.300934 1.960736 28 6 0 1.276522 9.742011 0.653130 29 6 0 0.310457 10.530612 0.055143 30 6 0 -0.801523 10.887494 0.807244 31 6 0 -0.900505 10.445499 2.113012 32 1 0 4.012365 11.835254 6.107960 33 1 0 0.851223 12.602845 3.514221 34 1 0 0.925570 7.985644 5.320490 35 1 0 -2.207849 8.969399 4.137419 36 1 0 -2.742842 7.006177 8.933912 37 1 0 -1.027363 6.785449 10.475276 38 1 0 0.628377 5.772761 11.981486 39 1 0 3.192749 4.971153 8.628316 40 1 0 1.513392 5.968279 7.114593 41 1 0 1.952435 8.686503 2.392885 42 1 0 0.429437 10.854623 -0.971494 43 1 0 -1.592425 11.502739 0.395410 44 1 0 -0.928558 11.082705 4.834580 45 1 0 -0.245194 10.104480 6.142791 46 1 0 -0.478105 6.499647 3.616343 47 1 0 -2.251527 6.506143 3.627329 48 1 0 -1.372660 7.422608 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910703 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650612 4.233874 4.797597 0.000000 5 N 5.476919 3.880719 5.598383 2.842936 0.000000 6 N 5.963149 5.183635 6.207668 3.087806 1.352338 7 N 7.660972 5.338448 5.655311 4.492605 2.188487 8 N 2.551573 5.245159 7.420975 2.771031 4.369510 9 N 9.342947 12.664991 13.178979 9.016402 10.136706 10 C 7.242518 5.851148 6.189434 4.063203 2.083890 11 C 6.630873 4.031986 5.247024 3.805760 1.344183 12 C 4.116119 2.997936 5.823992 2.421454 1.448272 13 C 4.044530 2.870585 4.881464 1.406267 2.498596 14 C 2.846558 2.994219 5.875204 2.438241 3.848550 15 C 3.699049 3.806312 5.596185 2.956826 5.055582 16 C 1.735331 4.215987 7.167044 2.941139 4.273323 17 C 1.718774 6.327724 9.534456 4.992164 5.946717 18 C 2.540405 6.335999 8.794919 4.090507 5.348076 19 C 8.188604 11.554286 12.281313 7.987463 9.144372 20 C 3.985330 7.619284 9.498264 4.765177 6.046810 21 C 4.700653 8.699066 10.847712 6.081539 7.032016 22 C 6.073184 9.922664 11.647356 6.966501 7.934440 23 C 6.759169 10.192556 11.235763 6.770733 7.977282 24 C 6.291676 9.293657 9.939439 5.618947 7.123211 25 C 4.977413 7.977885 8.999259 4.484618 6.108658 26 C 5.271433 2.370688 3.620220 2.358993 3.017026 27 C 6.426984 3.619180 2.345856 2.652221 3.658903 28 C 7.589228 4.071283 1.345338 4.035161 4.672494 29 C 7.832710 3.614266 2.349193 4.946106 5.145491 30 C 6.919366 2.344028 3.605184 4.795350 4.708684 31 C 5.605986 1.357526 4.059273 3.681915 3.680165 32 H 8.027234 6.925411 6.840135 4.788854 3.125869 33 H 6.817628 3.433975 5.039777 4.293913 2.133865 34 H 4.129606 4.774443 5.744028 0.976566 3.221742 35 H 2.845342 2.276341 6.218722 3.354444 4.120133 36 H 2.454348 7.240269 10.612940 6.055114 6.874794 37 H 4.424467 8.703798 11.370064 6.580976 7.283213 38 H 6.770436 10.780648 12.692967 7.986095 8.780132 39 H 7.115402 9.736999 9.783811 5.805826 7.448764 40 H 4.918653 7.365342 7.994584 3.638721 5.615816 41 H 6.570628 4.507643 2.585363 2.258270 3.774902 42 H 8.864411 4.503506 2.589255 5.988862 6.112936 43 H 7.354139 2.554271 4.505625 5.761816 5.435897 44 H 4.186268 2.294829 6.136811 3.358537 2.074346 45 H 3.532803 3.821740 6.767374 2.726181 2.042325 46 H 4.196407 4.643690 5.470443 2.617545 5.175024 47 H 3.436237 4.390954 6.571118 3.936940 5.960281 48 H 4.593219 3.475722 4.882343 3.362094 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421710 0.000000 9 N 9.140532 11.220733 7.629018 0.000000 10 C 1.317434 1.358423 5.724891 9.903773 0.000000 11 C 2.200994 1.318668 5.659999 11.303655 2.087023 12 C 2.437581 3.602458 3.365344 10.022204 3.475125 13 C 3.303472 4.415654 2.969719 10.005790 4.296296 14 C 4.612444 5.899010 2.477098 10.046994 5.730591 15 C 5.741398 6.934305 3.180430 10.373517 6.784846 16 C 4.718843 6.436033 1.300248 8.886054 5.988521 17 C 6.051477 8.058621 2.302734 7.749851 7.363984 18 C 5.247963 7.370261 1.381593 6.857719 6.549612 19 C 8.214355 10.353463 6.488915 1.157220 9.063291 20 C 5.621257 7.855851 2.467294 5.384142 6.838747 21 C 6.523857 8.771630 3.729673 4.825820 7.696268 22 C 7.239452 9.484569 4.874558 3.504900 8.302551 23 C 7.161405 9.367056 5.086923 2.591465 8.131480 24 C 6.346290 8.511973 4.253891 3.506461 7.319850 25 C 5.523800 7.717455 2.875532 4.827910 6.632499 26 C 4.034160 4.378961 4.429816 11.345653 4.667244 27 C 4.409630 4.486970 5.192896 11.526334 4.793350 28 C 5.493250 5.065048 6.538876 12.842708 5.642436 29 C 6.183139 5.524629 7.208201 13.923977 6.315764 30 C 5.922253 5.433281 6.683942 13.784516 6.220301 31 C 4.914833 4.879233 5.358006 12.559787 5.444241 32 H 2.098004 2.150684 6.344552 9.601177 1.080948 33 H 3.229866 2.145189 6.157195 12.251857 3.146155 34 H 3.230466 5.010928 1.933013 8.156673 4.366454 35 H 5.091319 6.136738 3.316960 10.938492 6.148905 36 H 6.924970 8.953056 3.344976 7.700965 8.222062 37 H 6.892949 9.094277 4.065646 5.629524 8.089960 38 H 8.066796 10.291229 5.831112 3.485881 9.097274 39 H 6.604187 8.657353 4.894090 3.488859 7.457269 40 H 5.119126 7.208075 2.530722 5.641237 6.205973 41 H 4.201981 4.550493 4.944998 10.729444 4.595749 42 H 7.129317 6.249608 8.280945 14.926805 7.140251 43 H 6.715126 6.102997 7.438728 14.689731 6.986860 44 H 3.263700 3.958505 4.077590 10.951230 4.120689 45 H 2.520376 4.181393 2.755483 9.195438 3.746160 46 H 5.635920 6.957629 3.005715 9.656294 6.662358 47 H 6.638055 7.923498 3.472896 10.549294 7.743675 48 H 6.092831 6.951962 4.187350 11.338549 6.995827 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976454 2.526699 1.506845 2.481719 17 C 7.236357 4.808045 4.826092 3.916754 4.665895 18 C 6.680750 4.390957 4.277090 3.673237 4.351181 19 C 10.349747 8.951803 8.927771 8.921267 9.276838 20 C 7.383735 5.363030 5.287828 4.937676 5.488941 21 C 8.362307 6.396940 6.525172 6.143802 6.775066 22 C 9.233764 7.471598 7.589849 7.341024 7.892043 23 C 9.233185 7.660958 7.624626 7.539665 7.941812 24 C 8.356024 6.823497 6.599952 6.600226 6.884455 25 C 7.388619 5.631511 5.348154 5.240418 5.573920 26 C 3.311826 2.515273 1.525467 2.537207 2.998824 27 C 3.728500 3.582607 2.535950 3.621159 3.663566 28 C 4.389197 4.717835 3.805916 4.764108 4.653952 29 C 4.697233 5.075126 4.347948 5.118543 5.094461 30 C 4.367889 4.385602 3.844191 4.417132 4.637188 31 C 3.678101 3.103678 2.557356 3.122478 3.617058 32 H 3.130480 4.461633 5.222111 6.633788 7.634823 33 H 1.080397 2.862560 3.591021 4.876494 5.919299 34 H 4.378168 2.658179 1.930824 2.489940 3.086003 35 H 4.917047 2.740302 2.164063 1.091867 2.153751 36 H 8.159795 5.769122 5.885549 4.952576 5.662547 37 H 8.604644 6.548560 6.813269 6.306129 7.047892 38 H 10.066967 8.330094 8.549220 8.270341 8.869599 39 H 8.604162 7.280080 6.942019 7.076631 7.227375 40 H 6.845665 5.148786 4.635733 4.618395 4.802858 41 H 4.016009 3.827846 2.732284 3.865170 3.817036 42 H 5.527461 6.121989 5.430737 6.168617 6.057672 43 H 5.013220 5.061998 4.689608 5.088483 5.348191 44 H 2.725998 1.089814 2.184532 2.816712 4.228145 45 H 3.299219 1.089354 2.176918 2.735605 4.181212 46 H 6.069624 4.220290 2.781828 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716853 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434246 2.792679 24 C 5.541634 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254608 5.764203 10.295907 6.771167 27 C 4.878297 7.245453 6.566110 10.540951 7.384108 28 C 6.127902 8.532496 7.914711 11.877407 8.761556 29 C 6.575931 8.988853 8.556219 12.919439 9.553526 30 C 5.869398 8.216846 7.963503 12.729697 9.095427 31 C 4.530376 6.859202 6.612005 11.484812 7.766190 32 H 6.772566 7.962749 7.060510 8.854790 7.138087 33 H 5.741494 7.651110 7.229807 11.268219 8.081977 34 H 2.451170 4.201304 3.186772 7.100563 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672084 3.401621 39 H 6.183640 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021679 2.686133 4.591149 2.147611 41 H 4.901218 7.149266 6.296226 9.786976 6.927988 42 H 7.639255 10.054217 9.631884 13.937848 10.623510 43 H 6.509481 8.771564 8.658744 13.616881 9.865588 44 H 3.391316 5.163537 5.013864 9.864990 6.126686 45 H 2.566229 3.952380 3.545706 8.111427 4.479851 46 H 2.769555 4.794067 4.199604 8.596594 5.102681 47 H 2.685484 4.465465 4.391187 9.443561 5.585750 48 H 3.436834 5.699222 5.407533 10.257530 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075602 9.032092 7.931289 6.723572 27 C 8.708507 9.616682 9.375176 8.161162 7.077486 28 C 10.088636 10.998336 10.734668 9.499881 8.439007 29 C 10.842948 11.851622 11.714370 10.535078 9.393698 30 C 10.318478 11.425881 11.450524 10.366114 9.137299 31 C 8.964459 10.094443 10.178188 9.144778 7.885511 32 H 7.904257 8.342076 8.066675 7.310009 6.814862 33 H 9.087720 10.044242 10.101186 9.207067 8.159277 34 H 5.113550 6.002996 5.845743 4.732417 3.546447 35 H 6.797440 8.066002 8.394745 7.543185 6.170652 36 H 2.929039 4.246078 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271308 9.065237 8.692097 7.425250 6.442465 42 H 11.919795 12.917803 12.752303 11.552658 10.432631 43 H 11.041170 12.200674 12.309052 11.271456 10.010173 44 H 7.081478 8.234120 8.545206 7.775753 6.546538 45 H 5.411425 6.506037 6.802083 6.089250 4.906359 46 H 6.455914 7.444840 7.324671 6.170935 4.939800 47 H 6.780479 7.938253 8.093240 7.130944 5.817650 48 H 7.837404 8.942078 8.944603 7.837225 6.554293 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638020 5.628021 6.451486 7.214070 7.222836 33 H 3.154587 3.663409 4.068304 4.068390 3.605791 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092298 36 H 7.308903 8.320947 9.602678 10.028799 9.212821 37 H 8.334135 9.147355 10.513025 11.153259 10.504695 38 H 10.051039 10.637757 12.021093 12.844293 12.372097 39 H 8.156034 8.202205 9.488762 10.616707 10.588978 40 H 5.909355 6.146833 7.486499 8.491041 8.327074 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982129 4.913692 4.968197 4.034065 45 H 3.460707 4.489025 5.708186 6.127788 5.421316 46 H 3.319652 3.649655 4.729934 5.436236 5.220042 47 H 4.008903 4.725185 5.635941 5.959918 5.408477 48 H 2.672601 3.194834 3.928992 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482848 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996790 4.958496 0.000000 35 H 2.825994 7.126515 4.790431 3.490809 0.000000 36 H 7.857978 8.771477 8.579805 5.241509 5.210259 37 H 9.129049 8.364977 9.264312 5.641474 6.806733 38 H 11.025368 9.094147 10.880914 7.025242 8.932639 39 H 9.443113 7.357979 9.480476 5.016868 8.082115 40 H 7.133598 6.455972 7.577508 2.762988 5.631867 41 H 3.363282 5.287696 4.219929 3.180649 4.520110 42 H 3.383830 7.994853 4.832786 6.932983 6.050648 43 H 2.132291 8.009835 4.112011 6.554897 4.560613 44 H 2.795309 5.157571 2.687340 3.642209 2.566843 45 H 4.096931 4.596041 3.788580 2.556625 3.026869 46 H 4.243604 7.405483 6.247125 2.661317 3.059937 47 H 4.431359 8.590070 6.841757 3.892257 2.515896 48 H 3.072644 7.889563 5.747166 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950568 2.471002 0.000000 41 H 8.225215 8.821465 10.108624 7.363613 5.465897 42 H 11.090129 12.235563 13.915624 11.593423 9.509792 43 H 9.718464 11.143421 13.114944 11.547304 9.242498 44 H 6.059227 7.091800 9.038684 8.290275 6.108923 45 H 4.860873 5.513455 7.322381 6.659454 4.598390 46 H 5.801909 6.886822 8.469254 6.397759 4.060316 47 H 5.352686 6.962110 8.866997 7.550245 5.159935 48 H 6.692470 8.111261 9.929701 8.104855 5.718846 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508146 0.000000 45 H 4.571874 7.185464 6.066510 1.770685 0.000000 46 H 3.490948 6.390439 6.053681 4.763553 4.408175 47 H 4.893988 6.873574 5.987127 4.914532 4.827106 48 H 3.557204 5.135111 4.549719 4.420180 4.743274 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781772936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 -0.000003 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2410 2232. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000226 -0.000000082 2 9 0.000000290 0.000000671 0.000000389 3 9 0.000000056 0.000000635 0.000000131 4 8 0.000000021 0.000000116 -0.000000076 5 7 0.000000293 0.000000186 0.000000382 6 7 0.000000438 -0.000000381 0.000000375 7 7 0.000000146 -0.000000127 0.000000797 8 7 -0.000000065 -0.000000164 -0.000000153 9 7 -0.000000464 -0.000001478 -0.000000692 10 6 0.000000588 -0.000000354 0.000000612 11 6 0.000000572 0.000000019 0.000000269 12 6 0.000000107 0.000000069 0.000000278 13 6 0.000000094 0.000000193 0.000000035 14 6 -0.000000043 0.000000355 -0.000000005 15 6 -0.000000130 0.000000506 -0.000000234 16 6 -0.000000208 0.000000257 -0.000000080 17 6 -0.000000151 -0.000000095 -0.000000200 18 6 -0.000000148 -0.000000188 -0.000000269 19 6 -0.000000506 -0.000001202 -0.000000701 20 6 -0.000000217 -0.000000514 -0.000000321 21 6 -0.000000186 -0.000000677 -0.000000305 22 6 -0.000000263 -0.000000944 -0.000000485 23 6 -0.000000358 -0.000000999 -0.000000552 24 6 -0.000000344 -0.000000828 -0.000000419 25 6 -0.000000330 -0.000000580 -0.000000401 26 6 0.000000142 0.000000504 0.000000175 27 6 0.000000070 0.000000490 0.000000103 28 6 0.000000097 0.000000671 0.000000226 29 6 0.000000251 0.000000838 0.000000333 30 6 0.000000260 0.000000895 0.000000361 31 6 0.000000175 0.000000722 0.000000402 32 1 0.000000395 -0.000000534 0.000000545 33 1 0.000000515 0.000000183 0.000000735 34 1 -0.000000061 -0.000000125 0.000000011 35 1 0.000000027 0.000000509 0.000000092 36 1 -0.000000171 -0.000000173 -0.000000233 37 1 -0.000000191 -0.000000630 -0.000000266 38 1 -0.000000299 -0.000001072 -0.000000457 39 1 -0.000000428 -0.000000857 -0.000000598 40 1 -0.000000294 -0.000000411 -0.000000445 41 1 -0.000000006 0.000000290 0.000000002 42 1 0.000000233 0.000001017 0.000000368 43 1 0.000000327 0.000001046 0.000000471 44 1 0.000000305 0.000000270 0.000000375 45 1 0.000000184 -0.000000052 0.000000300 46 1 -0.000000284 0.000000401 -0.000000324 47 1 -0.000000271 0.000000605 -0.000000309 48 1 -0.000000156 0.000000709 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000059 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 73 DE= -2.50D-11 DEPred=-4.65D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00267 0.00303 0.00351 0.00376 0.00791 Eigenvalues --- 0.00887 0.01012 0.01071 0.01556 0.01659 Eigenvalues --- 0.01826 0.01928 0.02001 0.02110 0.02126 Eigenvalues --- 0.02176 0.02191 0.02212 0.02223 0.02233 Eigenvalues --- 0.02237 0.02246 0.02259 0.02263 0.02274 Eigenvalues --- 0.02289 0.02300 0.02322 0.02341 0.02427 Eigenvalues --- 0.02513 0.02678 0.03003 0.03315 0.04424 Eigenvalues --- 0.04778 0.04962 0.05142 0.05431 0.05527 Eigenvalues --- 0.05613 0.05991 0.06669 0.06954 0.07299 Eigenvalues --- 0.07388 0.08467 0.08695 0.09546 0.12601 Eigenvalues --- 0.15023 0.15488 0.15664 0.15879 0.15961 Eigenvalues --- 0.15992 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16017 0.16059 0.16161 0.17402 0.18030 Eigenvalues --- 0.18935 0.19200 0.20860 0.21955 0.22081 Eigenvalues --- 0.22825 0.22957 0.23152 0.23473 0.23672 Eigenvalues --- 0.24121 0.24342 0.24779 0.24944 0.24988 Eigenvalues --- 0.25070 0.25252 0.25780 0.26124 0.26653 Eigenvalues --- 0.28663 0.29557 0.29654 0.30249 0.31406 Eigenvalues --- 0.33222 0.33870 0.33962 0.34555 0.34703 Eigenvalues --- 0.34794 0.34957 0.35024 0.35475 0.35488 Eigenvalues --- 0.35541 0.35570 0.35591 0.35605 0.35617 Eigenvalues --- 0.35935 0.36067 0.36282 0.36341 0.36678 Eigenvalues --- 0.38376 0.40323 0.41219 0.42728 0.43152 Eigenvalues --- 0.43263 0.43809 0.46053 0.46128 0.46521 Eigenvalues --- 0.47001 0.47305 0.47617 0.47987 0.48365 Eigenvalues --- 0.48518 0.48952 0.50414 0.51171 0.51930 Eigenvalues --- 0.52807 0.53548 0.54000 0.55747 0.60038 Eigenvalues --- 0.64176 0.66991 1.30343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.42508199D-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= 2.67282822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.178583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927025 6.670894 2 9 0 -1.997755 10.815091 2.821749 3 9 0 2.359741 9.388039 -0.061915 4 8 0 1.085627 8.421238 4.461234 5 7 0 1.126773 11.192986 5.092105 6 7 0 2.133676 10.914654 5.950880 7 7 0 2.715826 12.606099 4.574906 8 7 0 -0.490483 7.381934 6.489619 9 7 0 3.766027 4.254068 11.994205 10 6 0 3.058704 11.785226 5.601510 11 6 0 1.495590 12.200627 4.282499 12 6 0 -0.102810 10.427996 5.112370 13 6 0 -0.055573 9.191727 4.175586 14 6 0 -1.349481 8.336413 4.371342 15 6 0 -1.363214 7.113827 3.443059 16 6 0 -1.475573 7.878475 5.801368 17 6 0 -2.192673 7.231319 8.033138 18 6 0 -0.873235 7.015049 7.765431 19 6 0 2.984000 4.723199 11.281809 20 6 0 0.122013 6.432874 8.683171 21 6 0 -0.114149 6.374117 10.060771 22 6 0 0.817839 5.812381 10.915237 23 6 0 2.013696 5.303862 10.399539 24 6 0 2.264836 5.364895 9.026419 25 6 0 1.323776 5.925801 8.179834 26 6 0 0.065314 9.651160 2.725980 27 6 0 1.174698 9.300936 1.960738 28 6 0 1.276528 9.742008 0.653130 29 6 0 0.310460 10.530602 0.055139 30 6 0 -0.801524 10.887482 0.807237 31 6 0 -0.900505 10.445491 2.113006 32 1 0 4.012334 11.835294 6.107997 33 1 0 0.851220 12.602846 3.514214 34 1 0 0.925572 7.985649 5.320493 35 1 0 -2.207847 8.969390 4.137412 36 1 0 -2.742830 7.006218 8.933926 37 1 0 -1.027329 6.785503 10.475284 38 1 0 0.628407 5.772799 11.981487 39 1 0 3.192717 4.971079 8.628296 40 1 0 1.513364 5.968223 7.114581 41 1 0 1.952442 8.686509 2.392889 42 1 0 0.429439 10.854610 -0.971500 43 1 0 -1.592427 11.502721 0.395398 44 1 0 -0.928567 11.082707 4.834567 45 1 0 -0.245209 10.104489 6.142786 46 1 0 -0.478089 6.499643 3.616355 47 1 0 -2.251511 6.506133 3.627331 48 1 0 -1.372641 7.422596 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476892 3.880721 5.598390 2.842935 0.000000 6 N 5.963118 5.183637 6.207686 3.087811 1.352338 7 N 7.660944 5.338456 5.655336 4.492608 2.188486 8 N 2.551573 5.245161 7.420973 2.771033 4.369517 9 N 9.342946 12.664998 13.178973 9.016402 10.136727 10 C 7.242486 5.851154 6.189462 4.063210 2.083890 11 C 6.630849 4.031992 5.247032 3.805758 1.344183 12 C 4.116096 2.997933 5.823993 2.421454 1.448273 13 C 4.044521 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994218 5.875203 2.438242 3.848550 15 C 3.699064 3.806314 5.596184 2.956827 5.055584 16 C 1.735330 4.215984 7.167043 2.941139 4.273318 17 C 1.718774 6.327717 9.534453 4.992159 5.946696 18 C 2.540405 6.335997 8.794917 4.090504 5.348070 19 C 8.188604 11.554292 12.281307 7.987463 9.144390 20 C 3.985330 7.619286 9.498261 4.765175 6.046814 21 C 4.700654 8.699061 10.847702 6.081528 7.032000 22 C 6.073185 9.922662 11.647345 6.966491 7.934432 23 C 6.759169 10.192561 11.235759 6.770732 7.977297 24 C 6.291674 9.293668 9.939442 5.618958 7.123248 25 C 4.977411 7.977895 8.999263 4.484630 6.108692 26 C 5.271426 2.370688 3.620220 2.358994 3.017030 27 C 6.426980 3.619180 2.345856 2.652222 3.658908 28 C 7.589225 4.071283 1.345338 4.035162 4.672501 29 C 7.832705 3.614266 2.349193 4.946107 5.145498 30 C 6.919359 2.344028 3.605184 4.795351 4.708690 31 C 5.605978 1.357526 4.059273 3.681915 3.680168 32 H 8.027201 6.925418 6.840171 4.788865 3.125870 33 H 6.817607 3.433982 5.039774 4.293907 2.133864 34 H 4.129600 4.774443 5.744028 0.976566 3.221747 35 H 2.845340 2.276340 6.218720 3.354444 4.120134 36 H 2.454349 7.240260 10.612938 6.055108 6.874768 37 H 4.424469 8.703787 11.370048 6.580957 7.283177 38 H 6.770438 10.780642 12.692951 7.986081 8.780113 39 H 7.115400 9.737015 9.783821 5.805845 7.448818 40 H 4.918650 7.365358 7.994597 3.638749 5.615871 41 H 6.570626 4.507643 2.585363 2.258271 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112943 43 H 7.354131 2.554271 4.505625 5.761816 5.435903 44 H 4.186247 2.294824 6.136808 3.358537 2.074346 45 H 3.532772 3.821735 6.767377 2.726183 2.042325 46 H 4.196421 4.643693 5.470446 2.617548 5.175026 47 H 3.436261 4.390954 6.571117 3.936942 5.960282 48 H 4.593232 3.475725 4.882340 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433572 6.421716 0.000000 9 N 9.140555 11.220755 7.629017 0.000000 10 C 1.317434 1.358423 5.724897 9.903797 0.000000 11 C 2.200994 1.318668 5.660005 11.303675 2.087024 12 C 2.437581 3.602458 3.365353 10.022223 3.475126 13 C 3.303477 4.415659 2.969722 10.005794 4.296303 14 C 4.612445 5.899014 2.477097 10.046990 5.730595 15 C 5.741402 6.934313 3.180420 10.373497 6.784853 16 C 4.718836 6.436029 1.300248 8.886053 5.988516 17 C 6.051449 8.058597 2.302734 7.749850 7.363955 18 C 5.247954 7.370254 1.381593 6.857718 6.549602 19 C 8.214376 10.353481 6.488913 1.157220 9.063311 20 C 5.621259 7.855852 2.467293 5.384142 6.838747 21 C 6.523832 8.771606 3.729671 4.825820 7.696240 22 C 7.239437 9.484553 4.874556 3.504900 8.302532 23 C 7.161421 9.367070 5.086922 2.591465 8.131495 24 C 6.346335 8.512015 4.253891 3.506461 7.319896 25 C 5.523842 7.717492 2.875533 4.827909 6.632541 26 C 4.034169 4.378973 4.429817 11.345655 4.667257 27 C 4.409644 4.486987 5.192895 11.526332 4.793370 28 C 5.493265 5.065069 6.538875 12.842705 5.642460 29 C 6.183153 5.524651 7.208201 13.923977 6.315786 30 C 5.922263 5.433298 6.683942 13.784519 6.220318 31 C 4.914840 4.879245 5.358008 12.559791 5.444253 32 H 2.098004 2.150684 6.344558 9.601203 1.080948 33 H 3.229866 2.145189 6.157201 12.251876 3.146155 34 H 3.230475 5.010934 1.933014 8.156673 4.366464 35 H 5.091320 6.136742 3.316961 10.938493 6.148908 36 H 6.924936 8.953024 3.344976 7.700964 8.222026 37 H 6.892899 9.094228 4.065643 5.629524 8.089905 38 H 8.066767 10.291198 5.831110 3.485881 9.097238 39 H 6.604256 8.657420 4.894091 3.488859 7.457345 40 H 5.119196 7.208139 2.530724 5.641237 6.206045 41 H 4.201997 4.550509 4.944997 10.729440 4.595771 42 H 7.129332 6.249631 8.280944 14.926804 7.140275 43 H 6.715136 6.103013 7.438729 14.689735 6.986875 44 H 3.263699 3.958503 4.077601 10.951253 4.120687 45 H 2.520375 4.181391 2.755496 9.195463 3.746158 46 H 5.635925 6.957637 3.005701 9.656268 6.662367 47 H 6.638057 7.923504 3.472886 10.549272 7.743681 48 H 6.092836 6.951971 4.187341 11.338529 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236338 4.808031 4.826086 3.916754 4.665902 18 C 6.680745 4.390956 4.277089 3.673235 4.351177 19 C 10.349765 8.951821 8.927775 8.921263 9.276820 20 C 7.383738 5.363037 5.287829 4.937674 5.488932 21 C 8.362290 6.396932 6.525164 6.143798 6.775061 22 C 9.233755 7.471597 7.589844 7.341020 7.892034 23 C 9.233199 7.660973 7.624629 7.539661 7.941796 24 C 8.356060 6.823527 6.599964 6.600224 6.884433 25 C 7.388652 5.631541 5.348167 5.240417 5.573900 26 C 3.311831 2.515273 1.525467 2.537207 2.998825 27 C 3.728506 3.582608 2.535950 3.621159 3.663566 28 C 4.389205 4.717836 3.805916 4.764107 4.653952 29 C 4.697243 5.075126 4.347947 5.118542 5.094461 30 C 4.367898 4.385601 3.844190 4.417132 4.637189 31 C 3.678108 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222119 6.633792 7.634832 33 H 1.080397 2.862560 3.591019 4.876495 5.919300 34 H 4.378172 2.658185 1.930825 2.489938 3.085997 35 H 4.917051 2.740302 2.164064 1.091867 2.153751 36 H 8.159770 5.769104 5.885542 4.952577 5.662556 37 H 8.604606 6.548537 6.813253 6.306125 7.047894 38 H 10.066945 8.330085 8.549210 8.270337 8.869593 39 H 8.604216 7.280122 6.942038 7.076630 7.227348 40 H 6.845718 5.148830 4.635756 4.618395 4.802831 41 H 4.016013 3.827847 2.732284 3.865170 3.817036 42 H 5.527472 6.121990 5.430737 6.168616 6.057672 43 H 5.013230 5.061997 4.689608 5.088482 5.348192 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299218 1.089354 2.176918 2.735603 4.181210 46 H 6.069627 4.220291 2.781830 2.168653 1.091192 47 H 6.848159 4.712035 3.512143 2.171897 1.091935 48 H 5.883322 4.245125 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566108 10.540950 7.384106 28 C 6.127901 8.532493 7.914709 11.877404 8.761554 29 C 6.575929 8.988850 8.556217 12.919438 9.553524 30 C 5.869396 8.216841 7.963501 12.729699 9.095427 31 C 4.530374 6.859196 6.612003 11.484815 7.766190 32 H 6.772560 7.962717 7.060498 8.854812 7.138085 33 H 5.741492 7.651095 7.229804 11.268236 8.081981 34 H 2.451169 4.201299 3.186768 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786973 6.927985 42 H 7.639253 10.054214 9.631882 13.937846 10.623508 43 H 6.509479 8.771558 8.658742 13.616885 9.865588 44 H 3.391316 5.163526 5.013867 9.865012 6.126697 45 H 2.566223 3.952360 3.545706 8.111451 4.479862 46 H 2.769555 4.794072 4.199597 8.596569 5.102666 47 H 2.685486 4.465478 4.391186 9.443541 5.585740 48 H 3.436835 5.699229 5.407529 10.257511 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075596 9.032093 7.931299 6.723582 27 C 8.708498 9.616674 9.375174 8.161168 7.077494 28 C 10.088626 10.998327 10.734666 9.499886 8.439013 29 C 10.842939 11.851615 11.714369 10.535084 9.393704 30 C 10.318471 11.425876 11.450526 10.366122 9.137306 31 C 8.964453 10.094438 10.178190 9.144787 7.885521 32 H 7.904223 8.342052 8.066690 7.310062 6.814907 33 H 9.087707 10.044236 10.101200 9.207098 8.159305 34 H 5.113540 6.002987 5.845742 4.732427 3.546459 35 H 6.797440 8.066002 8.394746 7.543187 6.170654 36 H 2.929043 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271297 9.065227 8.692094 7.425256 6.442473 42 H 11.919786 12.917795 12.752302 11.552663 10.432637 43 H 11.041164 12.200670 12.309054 11.271464 10.010181 44 H 7.081476 8.234125 8.545225 7.775784 6.546567 45 H 5.411419 6.506039 6.802104 6.089287 4.906395 46 H 6.455905 7.444826 7.324648 6.170906 4.939773 47 H 6.780479 7.938247 8.093222 7.130916 5.817623 48 H 7.837398 8.942068 8.944586 7.837203 6.554273 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628047 6.451516 7.214096 7.222855 33 H 3.154586 3.663405 4.068303 4.068392 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092296 36 H 7.308897 8.320944 9.602675 10.028795 9.212815 37 H 8.334120 9.147339 10.513010 11.153244 10.504682 38 H 10.051028 10.637744 12.021080 12.844281 12.372088 39 H 8.156049 8.202219 9.488773 10.616719 10.588992 40 H 5.909373 6.146850 7.486514 8.491054 8.327089 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982126 4.913688 4.968193 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319656 3.649659 4.729938 5.436240 5.220047 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672602 3.194831 3.928990 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996802 4.958496 0.000000 35 H 2.825993 7.126518 4.790435 3.490808 0.000000 36 H 7.857971 8.771436 8.579785 5.241503 5.210259 37 H 9.129035 8.364913 9.264282 5.641457 6.806732 38 H 11.025360 9.094102 10.880897 7.025230 8.932639 39 H 9.443128 7.358065 9.480523 5.016885 8.082117 40 H 7.133614 6.456051 7.577553 2.763016 5.631869 41 H 3.363282 5.287724 4.219924 3.180649 4.520109 42 H 3.383830 7.994883 4.832789 6.932983 6.050645 43 H 2.132291 8.009853 4.112018 6.554897 4.560611 44 H 2.795305 5.157569 2.687340 3.642214 2.566844 45 H 4.096929 4.596039 3.788580 2.556634 3.026866 46 H 4.243609 7.405495 6.247126 2.661309 3.059937 47 H 4.431359 8.590077 6.841758 3.892252 2.515894 48 H 3.072646 7.889575 5.747167 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282190 4.950988 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821448 10.108609 7.363626 5.465916 42 H 11.090125 12.235548 13.915612 11.593434 9.509804 43 H 9.718458 11.143409 13.114937 11.547318 9.242512 44 H 6.059212 7.091784 9.038681 8.290317 6.108964 45 H 4.860849 5.513430 7.322375 6.659504 4.598441 46 H 5.801916 6.886820 8.469243 6.397724 4.060280 47 H 5.352702 6.962120 8.866996 7.550209 5.159897 48 H 6.692479 8.111261 9.929693 8.104828 5.718821 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508141 0.000000 45 H 4.571878 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390443 6.053685 4.763554 4.408175 47 H 4.893988 6.873573 5.987126 4.914532 4.827103 48 H 3.557200 5.135110 4.549722 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778869603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000009 0.000010 -0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2936 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 0.000000186 -0.000000051 2 9 0.000000257 0.000000746 0.000000372 3 9 0.000000116 0.000000631 0.000000107 4 8 -0.000000009 0.000000036 0.000000026 5 7 0.000000502 -0.000000228 0.000000478 6 7 0.000000032 -0.000000199 0.000000321 7 7 0.000000815 -0.000000098 0.000000439 8 7 -0.000000247 0.000000067 -0.000000153 9 7 -0.000000404 -0.000001487 -0.000000635 10 6 0.000000222 -0.000000419 0.000000483 11 6 0.000000184 -0.000000003 0.000000919 12 6 0.000000416 0.000000200 0.000000301 13 6 -0.000000014 0.000000259 0.000000165 14 6 -0.000000009 0.000000470 -0.000000075 15 6 -0.000000245 0.000000546 -0.000000190 16 6 0.000000223 -0.000000023 -0.000000017 17 6 -0.000000158 -0.000000153 -0.000000172 18 6 -0.000000109 -0.000000209 -0.000000370 19 6 -0.000000655 -0.000001143 -0.000000826 20 6 -0.000000267 -0.000000482 -0.000000330 21 6 -0.000000282 -0.000000719 -0.000000336 22 6 -0.000000227 -0.000000995 -0.000000451 23 6 -0.000000218 -0.000001063 -0.000000440 24 6 -0.000000367 -0.000000780 -0.000000414 25 6 -0.000000258 -0.000000522 -0.000000456 26 6 0.000000088 0.000000468 0.000000174 27 6 0.000000095 0.000000421 0.000000143 28 6 0.000000090 0.000000671 0.000000157 29 6 0.000000172 0.000000892 0.000000323 30 6 0.000000266 0.000000864 0.000000458 31 6 0.000000239 0.000000684 0.000000178 32 1 0.000000444 -0.000000564 0.000000485 33 1 0.000000472 0.000000332 0.000000598 34 1 -0.000000088 -0.000000002 -0.000000162 35 1 0.000000058 0.000000534 0.000000082 36 1 -0.000000174 -0.000000197 -0.000000218 37 1 -0.000000190 -0.000000686 -0.000000280 38 1 -0.000000323 -0.000001112 -0.000000450 39 1 -0.000000411 -0.000000799 -0.000000585 40 1 -0.000000294 -0.000000378 -0.000000388 41 1 0.000000007 0.000000293 0.000000028 42 1 0.000000258 0.000001025 0.000000381 43 1 0.000000350 0.000001048 0.000000511 44 1 0.000000292 0.000000242 0.000000452 45 1 0.000000196 -0.000000043 0.000000220 46 1 -0.000000222 0.000000386 -0.000000312 47 1 -0.000000240 0.000000611 -0.000000308 48 1 -0.000000149 0.000000692 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000091 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 74 DE= 3.18D-12 DEPred=-1.18D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00265 0.00302 0.00378 0.00634 0.00811 Eigenvalues --- 0.00908 0.01027 0.01123 0.01597 0.01663 Eigenvalues --- 0.01826 0.01936 0.02033 0.02112 0.02126 Eigenvalues --- 0.02176 0.02192 0.02213 0.02223 0.02233 Eigenvalues --- 0.02238 0.02246 0.02262 0.02264 0.02275 Eigenvalues --- 0.02293 0.02301 0.02339 0.02358 0.02436 Eigenvalues --- 0.02513 0.02697 0.03084 0.03317 0.04440 Eigenvalues --- 0.04808 0.05090 0.05147 0.05451 0.05530 Eigenvalues --- 0.05615 0.06006 0.06670 0.07002 0.07454 Eigenvalues --- 0.07718 0.08471 0.08712 0.09561 0.12600 Eigenvalues --- 0.15069 0.15566 0.15704 0.15881 0.15956 Eigenvalues --- 0.15990 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16017 0.16060 0.16168 0.17465 0.18003 Eigenvalues --- 0.19053 0.19193 0.21006 0.21936 0.22088 Eigenvalues --- 0.22791 0.23022 0.23155 0.23621 0.23685 Eigenvalues --- 0.24141 0.24357 0.24781 0.24942 0.24991 Eigenvalues --- 0.25072 0.25332 0.25777 0.26150 0.26763 Eigenvalues --- 0.28675 0.29578 0.29746 0.30240 0.31332 Eigenvalues --- 0.33208 0.33812 0.34116 0.34551 0.34708 Eigenvalues --- 0.34788 0.34954 0.35049 0.35471 0.35498 Eigenvalues --- 0.35542 0.35570 0.35597 0.35608 0.35618 Eigenvalues --- 0.35936 0.36072 0.36265 0.36352 0.36785 Eigenvalues --- 0.38351 0.40320 0.41096 0.42729 0.43163 Eigenvalues --- 0.43291 0.43827 0.46120 0.46163 0.46534 Eigenvalues --- 0.47066 0.47318 0.47661 0.47969 0.48215 Eigenvalues --- 0.48540 0.49064 0.50573 0.51077 0.51822 Eigenvalues --- 0.52660 0.53579 0.53993 0.55784 0.60050 Eigenvalues --- 0.64300 0.67148 1.30199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.64136584D-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= 2.65374060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.441410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976567 7.926984 6.670880 2 9 0 -1.997749 10.815109 2.821759 3 9 0 2.359725 9.388029 -0.061924 4 8 0 1.085619 8.421224 4.461225 5 7 0 1.126791 11.192968 5.092107 6 7 0 2.133695 10.914623 5.950877 7 7 0 2.715858 12.606064 4.574903 8 7 0 -0.490486 7.381943 6.489621 9 7 0 3.766041 4.254125 11.994223 10 6 0 3.058731 11.785185 5.601503 11 6 0 1.495616 12.200607 4.282503 12 6 0 -0.102799 10.427990 5.112373 13 6 0 -0.055576 9.191724 4.175584 14 6 0 -1.349490 8.336420 4.371343 15 6 0 -1.363240 7.113840 3.443051 16 6 0 -1.475580 7.878470 5.801366 17 6 0 -2.192685 7.231281 8.033125 18 6 0 -0.873241 7.015038 7.765427 19 6 0 2.984011 4.723243 11.281823 20 6 0 0.122011 6.432876 8.683170 21 6 0 -0.114173 6.374081 10.060766 22 6 0 0.817819 5.812359 10.915235 23 6 0 2.013703 5.303892 10.399548 24 6 0 2.264864 5.364963 9.026434 25 6 0 1.323800 5.925855 8.179844 26 6 0 0.065309 9.651161 2.725980 27 6 0 1.174687 9.300929 1.960732 28 6 0 1.276517 9.742004 0.653125 29 6 0 0.310453 10.530610 0.055141 30 6 0 -0.801524 10.887496 0.807243 31 6 0 -0.900505 10.445502 2.113011 32 1 0 4.012365 11.835240 6.107986 33 1 0 0.851246 12.602837 3.514221 34 1 0 0.925567 7.985643 5.320489 35 1 0 -2.207851 8.969406 4.137423 36 1 0 -2.742846 7.006162 8.933906 37 1 0 -1.027374 6.785426 10.475271 38 1 0 0.628369 5.772746 11.981482 39 1 0 3.192766 4.971189 8.628319 40 1 0 1.513406 5.968305 7.114595 41 1 0 1.952428 8.686494 2.392880 42 1 0 0.429432 10.854620 -0.971497 43 1 0 -1.592424 11.502744 0.395410 44 1 0 -0.928551 11.082709 4.834576 45 1 0 -0.245197 10.104479 6.142788 46 1 0 -0.478117 6.499648 3.616336 47 1 0 -2.251540 6.506151 3.627327 48 1 0 -1.372673 7.422616 2.396452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910711 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650613 4.233874 4.797597 0.000000 5 N 5.476927 3.880723 5.598390 2.842933 0.000000 6 N 5.963151 5.183638 6.207686 3.087809 1.352337 7 N 7.660980 5.338457 5.655329 4.492603 2.188486 8 N 2.551573 5.245158 7.420972 2.771029 4.369502 9 N 9.342946 12.664987 13.178975 9.016399 10.136685 10 C 7.242521 5.851155 6.189457 4.063205 2.083890 11 C 6.630884 4.031994 5.247030 3.805755 1.344183 12 C 4.116129 2.997934 5.823993 2.421454 1.448272 13 C 4.044534 2.870585 4.881464 1.406266 2.498596 14 C 2.846558 2.994219 5.875203 2.438242 3.848550 15 C 3.699042 3.806311 5.596181 2.956829 5.055583 16 C 1.735330 4.215989 7.167042 2.941139 4.273322 17 C 1.718774 6.327729 9.534454 4.992165 5.946720 18 C 2.540405 6.336001 8.794917 4.090506 5.348071 19 C 8.188604 11.554282 12.281309 7.987460 9.144352 20 C 3.985330 7.619284 9.498262 4.765175 6.046801 21 C 4.700652 8.699069 10.847714 6.081542 7.032015 22 C 6.073184 9.922666 11.647357 6.966502 7.934434 23 C 6.759170 10.192553 11.235760 6.770730 7.977265 24 C 6.291676 9.293651 9.939432 5.618940 7.123186 25 C 4.977414 7.977880 8.999252 4.484610 6.108635 26 C 5.271436 2.370688 3.620220 2.358993 3.017030 27 C 6.426984 3.619180 2.345856 2.652221 3.658908 28 C 7.589229 4.071283 1.345338 4.035161 4.672501 29 C 7.832712 3.614266 2.349193 4.946106 5.145498 30 C 6.919369 2.344028 3.605184 4.795350 4.708691 31 C 5.605991 1.357526 4.059273 3.681915 3.680170 32 H 8.027234 6.925419 6.840165 4.788859 3.125869 33 H 6.817642 3.433984 5.039773 4.293906 2.133865 34 H 4.129607 4.774443 5.744028 0.976566 3.221736 35 H 2.845342 2.276342 6.218722 3.354444 4.120132 36 H 2.454348 7.240275 10.612939 6.055115 6.874798 37 H 4.424466 8.703805 11.370069 6.580983 7.283222 38 H 6.770435 10.780651 12.692970 7.986099 8.780132 39 H 7.115403 9.736990 9.783801 5.805815 7.448730 40 H 4.918655 7.365335 7.994573 3.638707 5.615784 41 H 6.570627 4.507643 2.585363 2.258269 3.774906 42 H 8.864413 4.503506 2.589255 5.988862 6.112944 43 H 7.354144 2.554271 4.505625 5.761816 5.435904 44 H 4.186285 2.294826 6.136808 3.358537 2.074346 45 H 3.532810 3.821736 6.767376 2.726183 2.042325 46 H 4.196401 4.643688 5.470438 2.617549 5.175025 47 H 3.436226 4.390953 6.571115 3.936943 5.960281 48 H 4.593212 3.475719 4.882341 3.362098 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433554 6.421700 0.000000 9 N 9.140504 11.220698 7.629018 0.000000 10 C 1.317434 1.358422 5.724879 9.903738 0.000000 11 C 2.200994 1.318668 5.659991 11.303630 2.087024 12 C 2.437581 3.602458 3.365341 10.022195 3.475125 13 C 3.303476 4.415656 2.969717 10.005786 4.296300 14 C 4.612443 5.899012 2.477099 10.046994 5.730592 15 C 5.741402 6.934310 3.180435 10.373526 6.784851 16 C 4.718838 6.436032 1.300248 8.886054 5.988517 17 C 6.051473 8.058622 2.302734 7.749850 7.363980 18 C 5.247953 7.370254 1.381593 6.857718 6.549601 19 C 8.214329 10.353431 6.488914 1.157220 9.063257 20 C 5.621241 7.855836 2.467294 5.384142 6.838729 21 C 6.523850 8.771623 3.729674 4.825819 7.696258 22 C 7.239439 9.484556 4.874558 3.504900 8.302535 23 C 7.161381 9.367029 5.086923 2.591465 8.131450 24 C 6.346257 8.511936 4.253890 3.506461 7.319810 25 C 5.523770 7.717423 2.875531 4.827909 6.632464 26 C 4.034169 4.378970 4.429814 11.345649 4.667255 27 C 4.409644 4.486982 5.192894 11.526330 4.793366 28 C 5.493265 5.065065 6.538874 12.842704 5.642457 29 C 6.183153 5.524648 7.208200 13.923973 6.315784 30 C 5.922264 5.433297 6.683941 13.784512 6.220317 31 C 4.914841 4.879244 5.358006 12.559783 5.444252 32 H 2.098004 2.150684 6.344539 9.601134 1.080948 33 H 3.229865 2.145189 6.157190 12.251835 3.146155 34 H 3.230462 5.010920 1.933011 8.156669 4.366449 35 H 5.091317 6.136741 3.316959 10.938491 6.148905 36 H 6.924967 8.953058 3.344976 7.700965 8.222059 37 H 6.892951 9.094282 4.065647 5.629523 8.089961 38 H 8.066789 10.291222 5.831113 3.485880 9.097263 39 H 6.604145 8.657305 4.894089 3.488859 7.457220 40 H 5.119088 7.208035 2.530720 5.641236 6.205930 41 H 4.201995 4.550503 4.944995 10.729440 4.595765 42 H 7.129332 6.249628 8.280943 14.926801 7.140273 43 H 6.715136 6.103013 7.438728 14.689727 6.986875 44 H 3.263698 3.958504 4.077591 10.951224 4.120688 45 H 2.520375 4.181392 2.755479 9.195432 3.746159 46 H 5.635924 6.957632 3.005722 9.656306 6.662363 47 H 6.638056 7.923502 3.472902 10.549306 7.743678 48 H 6.092837 6.951969 4.187355 11.338559 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919049 2.562068 1.535127 0.000000 16 C 5.460386 2.976456 2.526700 1.506846 2.481719 17 C 7.236362 4.808052 4.826095 3.916754 4.665892 18 C 6.680746 4.390959 4.277091 3.673237 4.351183 19 C 10.349723 8.951795 8.927767 8.921267 9.276847 20 C 7.383725 5.363028 5.287827 4.937677 5.488946 21 C 8.362305 6.396945 6.525175 6.143803 6.775069 22 C 9.233757 7.471600 7.589850 7.341025 7.892047 23 C 9.233165 7.660952 7.624623 7.539665 7.941820 24 C 8.355995 6.823485 6.599946 6.600226 6.884466 25 C 7.388593 5.631500 5.348147 5.240419 5.573930 26 C 3.311830 2.515273 1.525467 2.537207 2.998823 27 C 3.728504 3.582608 2.535950 3.621158 3.663564 28 C 4.389204 4.717836 3.805916 4.764107 4.653949 29 C 4.697243 5.075126 4.347948 5.118542 5.094458 30 C 4.367899 4.385602 3.844191 4.417132 4.637185 31 C 3.678109 3.103678 2.557357 3.122479 3.617057 32 H 3.130481 4.461633 5.222116 6.633789 7.634829 33 H 1.080397 2.862559 3.591019 4.876495 5.919298 34 H 4.378161 2.658178 1.930823 2.489941 3.086009 35 H 4.917050 2.740300 2.164063 1.091867 2.153751 36 H 8.159802 5.769131 5.885552 4.952576 5.662543 37 H 8.604653 6.548572 6.813275 6.306131 7.047892 38 H 10.066965 8.330099 8.549223 8.270342 8.869602 39 H 8.604123 7.280062 6.942009 7.076631 7.227388 40 H 6.845630 5.148767 4.635722 4.618395 4.802872 41 H 4.016011 3.827847 2.732284 3.865169 3.817035 42 H 5.527472 6.121990 5.430737 6.168616 6.057668 43 H 5.013231 5.061997 4.689609 5.088483 5.348188 44 H 2.725998 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181211 46 H 6.069624 4.220292 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171898 1.091935 48 H 5.883321 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869725 6.254610 5.764204 10.295904 6.771166 27 C 4.878296 7.245453 6.566109 10.540948 7.384106 28 C 6.127901 8.532496 7.914710 11.877403 8.761555 29 C 6.575930 8.988854 8.556219 12.919435 9.553524 30 C 5.869399 8.216848 7.963503 12.729694 9.095426 31 C 4.530378 6.859205 6.612006 11.484808 7.766189 32 H 6.772561 7.962741 7.060496 8.854750 7.138065 33 H 5.741497 7.651119 7.229806 11.268199 8.081970 34 H 2.451170 4.201304 3.186771 7.100559 3.790042 35 H 2.120158 4.265888 4.331645 9.799376 5.703162 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820895 2.742411 2.723920 4.581957 2.158009 38 H 6.859628 5.067069 4.644700 2.672083 3.401621 39 H 6.183639 5.870720 4.631880 2.673226 3.401334 40 H 3.782504 4.021680 2.686134 4.591148 2.147611 41 H 4.901216 7.149264 6.296224 9.786972 6.927986 42 H 7.639255 10.054218 9.631884 13.937844 10.623508 43 H 6.509483 8.771567 8.658745 13.616878 9.865587 44 H 3.391323 5.163550 5.013870 9.864985 6.126688 45 H 2.566228 3.952386 3.545707 8.111422 4.479850 46 H 2.769555 4.794064 4.199607 8.596606 5.102688 47 H 2.685483 4.465460 4.391189 9.443572 5.585755 48 H 3.436834 5.699220 5.407535 10.257539 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035580 9.075603 9.032089 7.931283 6.723566 27 C 8.708509 9.616684 9.375173 8.161155 7.077479 28 C 10.088638 10.998337 10.734666 9.499875 8.439001 29 C 10.842950 11.851623 11.714367 10.535071 9.393692 30 C 10.318480 11.425883 11.450522 10.366108 9.137293 31 C 8.964462 10.094444 10.178185 9.144772 7.885506 32 H 7.904242 8.342054 8.066639 7.309964 6.814823 33 H 9.087721 10.044238 10.101170 9.207042 8.159254 34 H 5.113552 6.002996 5.845740 4.732411 3.546439 35 H 6.797440 8.066001 8.394744 7.543184 6.170651 36 H 2.929038 4.246077 5.260284 5.270603 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271310 9.065238 8.692094 7.425243 6.442458 42 H 11.919797 12.917804 12.752300 11.552652 10.432625 43 H 11.041173 12.200675 12.309049 11.271450 10.010168 44 H 7.081486 8.234125 8.545203 7.775744 6.546530 45 H 5.411431 6.506040 6.802079 6.089239 4.906348 46 H 6.455919 7.444847 7.324682 6.170949 4.939813 47 H 6.780480 7.938257 8.093250 7.130959 5.817664 48 H 7.837407 8.942083 8.944611 7.837236 6.554302 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628042 6.451512 7.214093 7.222854 33 H 3.154586 3.663405 4.068302 4.068393 3.605797 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092300 36 H 7.308905 8.320947 9.602678 10.028800 9.212824 37 H 8.334142 9.147361 10.513031 11.153264 10.504702 38 H 10.051042 10.637761 12.021096 12.844296 12.372100 39 H 8.156024 8.202195 9.488751 10.616697 10.588969 40 H 5.909345 6.146822 7.486489 8.491031 8.327066 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319650 3.649652 4.729929 5.436231 5.220039 47 H 4.008903 4.725183 5.635939 5.959915 5.408475 48 H 2.672601 3.194833 3.928989 4.239608 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996785 4.958488 0.000000 35 H 2.825996 7.126515 4.790436 3.490809 0.000000 36 H 7.857982 8.771470 8.579816 5.241510 5.210258 37 H 9.129055 8.364973 9.264324 5.641479 6.806733 38 H 11.025371 9.094130 10.880915 7.025245 8.932639 39 H 9.443103 7.357922 9.480441 5.016858 8.082113 40 H 7.133590 6.455926 7.577477 2.762974 5.631866 41 H 3.363282 5.287717 4.219922 3.180649 4.520110 42 H 3.383830 7.994880 4.832790 6.932984 6.050649 43 H 2.132291 8.009852 4.112020 6.554897 4.560615 44 H 2.795306 5.157570 2.687341 3.642209 2.566843 45 H 4.096929 4.596040 3.788580 2.556625 3.026862 46 H 4.243602 7.405490 6.247123 2.661325 3.059937 47 H 4.431358 8.590073 6.841758 3.892262 2.515896 48 H 3.072641 7.889573 5.747165 3.761502 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743703 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821471 10.108627 7.363602 5.465884 42 H 11.090130 12.235568 13.915627 11.593413 9.509782 43 H 9.718468 11.143427 13.114947 11.547295 9.242491 44 H 6.059241 7.091816 9.038693 8.290260 6.108909 45 H 4.860880 5.513468 7.322388 6.659439 4.598373 46 H 5.801905 6.886824 8.469260 6.397776 4.060333 47 H 5.352679 6.962106 8.866998 7.550264 5.159955 48 H 6.692466 8.111261 9.929704 8.104868 5.718858 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490945 6.390433 6.053677 4.763554 4.408177 47 H 4.893987 6.873571 5.987125 4.914533 4.827103 48 H 3.557204 5.135106 4.549715 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724399 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781298466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000011 -0.000015 0.000016 Rot= 1.000000 0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2431 572. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3242 383. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000238 -0.000000080 2 9 0.000000337 0.000000661 0.000000348 3 9 0.000000151 0.000000625 0.000000058 4 8 -0.000000032 0.000000015 0.000000040 5 7 0.000000148 0.000000281 0.000000226 6 7 0.000000606 -0.000000439 0.000000552 7 7 0.000000279 -0.000000089 0.000000579 8 7 -0.000000164 -0.000000143 -0.000000181 9 7 -0.000000506 -0.000001458 -0.000000739 10 6 0.000000336 -0.000000460 0.000000615 11 6 0.000000589 0.000000014 0.000000506 12 6 0.000000089 -0.000000178 0.000000274 13 6 0.000000131 0.000000525 0.000000075 14 6 -0.000000031 0.000000232 0.000000050 15 6 -0.000000123 0.000000617 -0.000000184 16 6 -0.000000194 0.000000286 -0.000000188 17 6 -0.000000164 -0.000000066 -0.000000246 18 6 -0.000000151 -0.000000250 -0.000000125 19 6 -0.000000360 -0.000001286 -0.000000565 20 6 -0.000000243 -0.000000476 -0.000000309 21 6 -0.000000224 -0.000000646 -0.000000412 22 6 -0.000000177 -0.000000986 -0.000000460 23 6 -0.000000469 -0.000000956 -0.000000470 24 6 -0.000000417 -0.000000788 -0.000000552 25 6 -0.000000257 -0.000000622 -0.000000424 26 6 0.000000110 0.000000451 0.000000187 27 6 0.000000141 0.000000467 0.000000016 28 6 -0.000000015 0.000000664 0.000000424 29 6 0.000000265 0.000000872 0.000000217 30 6 0.000000316 0.000000890 0.000000312 31 6 0.000000113 0.000000684 0.000000534 32 1 0.000000390 -0.000000518 0.000000496 33 1 0.000000528 0.000000217 0.000000705 34 1 -0.000000036 -0.000000078 -0.000000120 35 1 0.000000011 0.000000523 0.000000058 36 1 -0.000000129 -0.000000202 -0.000000210 37 1 -0.000000197 -0.000000605 -0.000000266 38 1 -0.000000288 -0.000001058 -0.000000451 39 1 -0.000000418 -0.000000888 -0.000000590 40 1 -0.000000323 -0.000000409 -0.000000434 41 1 -0.000000015 0.000000325 -0.000000005 42 1 0.000000230 0.000001023 0.000000387 43 1 0.000000299 0.000001054 0.000000489 44 1 0.000000306 0.000000252 0.000000385 45 1 0.000000210 0.000000024 0.000000302 46 1 -0.000000268 0.000000388 -0.000000339 47 1 -0.000000264 0.000000591 -0.000000311 48 1 -0.000000141 0.000000682 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000059 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 75 DE= 4.27D-11 DEPred=-3.44D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00268 0.00298 0.00370 0.00402 0.00793 Eigenvalues --- 0.00884 0.01025 0.01084 0.01562 0.01660 Eigenvalues --- 0.01827 0.01930 0.02015 0.02111 0.02126 Eigenvalues --- 0.02176 0.02192 0.02213 0.02223 0.02233 Eigenvalues --- 0.02237 0.02246 0.02260 0.02263 0.02274 Eigenvalues --- 0.02292 0.02300 0.02325 0.02343 0.02427 Eigenvalues --- 0.02513 0.02693 0.03052 0.03313 0.04455 Eigenvalues --- 0.04792 0.04968 0.05140 0.05441 0.05527 Eigenvalues --- 0.05613 0.05993 0.06671 0.06977 0.07252 Eigenvalues --- 0.07418 0.08473 0.08692 0.09553 0.12587 Eigenvalues --- 0.15067 0.15520 0.15672 0.15879 0.15955 Eigenvalues --- 0.15990 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16018 0.16062 0.16152 0.17409 0.17971 Eigenvalues --- 0.18986 0.19198 0.20979 0.21942 0.22101 Eigenvalues --- 0.22786 0.23028 0.23145 0.23437 0.23679 Eigenvalues --- 0.24144 0.24366 0.24790 0.24946 0.24986 Eigenvalues --- 0.25070 0.25447 0.25793 0.26155 0.26758 Eigenvalues --- 0.28735 0.29585 0.29755 0.30201 0.31237 Eigenvalues --- 0.33241 0.33831 0.34076 0.34533 0.34705 Eigenvalues --- 0.34770 0.34952 0.35022 0.35479 0.35515 Eigenvalues --- 0.35550 0.35572 0.35599 0.35608 0.35622 Eigenvalues --- 0.35932 0.36063 0.36294 0.36362 0.36812 Eigenvalues --- 0.38343 0.40314 0.41080 0.42734 0.43152 Eigenvalues --- 0.43322 0.43733 0.46093 0.46132 0.46600 Eigenvalues --- 0.47038 0.47319 0.47626 0.47945 0.48225 Eigenvalues --- 0.48522 0.49047 0.50483 0.51097 0.51906 Eigenvalues --- 0.52693 0.53660 0.54030 0.55754 0.60060 Eigenvalues --- 0.64127 0.67105 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.64582767D-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= 2.67541275D-03 Quartic linear search produced a step of -0.82103. Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 0.00000 0.00000 1.85572 A18 1.92600 -0.00000 -0.00000 0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92458 A23 1.86892 -0.00000 0.00000 -0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 -0.00000 0.00000 0.00000 1.91360 A26 1.92767 0.00000 -0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 -0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 -0.00000 0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 0.00000 2.09480 A60 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 -0.00000 0.00000 -0.00000 0.00000 2.09963 A63 2.10719 -0.00000 -0.00000 0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 -0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07446 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A77 2.12268 0.00000 -0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11363 0.00000 0.00000 -0.00000 0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00695 D4 -3.11388 -0.00000 0.00000 -0.00000 0.00000 -3.11388 D5 1.25574 -0.00000 0.00001 0.00000 0.00001 1.25575 D6 -0.85315 0.00000 0.00001 0.00000 0.00001 -0.85314 D7 -2.95112 -0.00000 0.00001 0.00000 0.00001 -2.95110 D8 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 0.00000 0.00000 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-3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.333158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927031 6.670895 2 9 0 -1.997752 10.815098 2.821754 3 9 0 2.359734 9.388037 -0.061920 4 8 0 1.085628 8.421237 4.461232 5 7 0 1.126776 11.192986 5.092101 6 7 0 2.133690 10.914647 5.950861 7 7 0 2.715822 12.606104 4.574893 8 7 0 -0.490483 7.381932 6.489621 9 7 0 3.766022 4.254070 11.994213 10 6 0 3.058713 11.785222 5.601485 11 6 0 1.495582 12.200635 4.282500 12 6 0 -0.102805 10.427995 5.112373 13 6 0 -0.055571 9.191728 4.175586 14 6 0 -1.349478 8.336413 4.371342 15 6 0 -1.363206 7.113824 3.443062 16 6 0 -1.475572 7.878476 5.801369 17 6 0 -2.192674 7.231321 8.033139 18 6 0 -0.873236 7.015048 7.765432 19 6 0 2.983995 4.723199 11.281815 20 6 0 0.122010 6.432871 8.683173 21 6 0 -0.114159 6.374102 10.060771 22 6 0 0.817828 5.812367 10.915238 23 6 0 2.013692 5.303861 10.399544 24 6 0 2.264839 5.364906 9.026426 25 6 0 1.323780 5.925811 8.179839 26 6 0 0.065314 9.651162 2.725981 27 6 0 1.174695 9.300935 1.960736 28 6 0 1.276523 9.742008 0.653128 29 6 0 0.310456 10.530605 0.055140 30 6 0 -0.801525 10.887487 0.807240 31 6 0 -0.900505 10.445496 2.113009 32 1 0 4.012351 11.835284 6.107959 33 1 0 0.851201 12.602862 3.514227 34 1 0 0.925573 7.985646 5.320490 35 1 0 -2.207845 8.969386 4.137409 36 1 0 -2.742832 7.006221 8.933926 37 1 0 -1.027345 6.785478 10.475282 38 1 0 0.628389 5.772774 11.981487 39 1 0 3.192726 4.971102 8.628306 40 1 0 1.513374 5.968242 7.114588 41 1 0 1.952439 8.686506 2.392885 42 1 0 0.429434 10.854614 -0.971499 43 1 0 -1.592428 11.502729 0.395404 44 1 0 -0.928565 11.082705 4.834575 45 1 0 -0.245199 10.104486 6.142789 46 1 0 -0.478082 6.499640 3.616365 47 1 0 -2.251504 6.506130 3.627331 48 1 0 -1.372627 7.422590 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910688 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476892 3.880715 5.598389 2.842935 0.000000 6 N 5.963125 5.183631 6.207670 3.087802 1.352337 7 N 7.660944 5.338444 5.655332 4.492611 2.188487 8 N 2.551573 5.245163 7.420976 2.771037 4.369522 9 N 9.342946 12.664998 13.178983 9.016407 10.136732 10 C 7.242492 5.851144 6.189444 4.063205 2.083890 11 C 6.630844 4.031982 5.247043 3.805766 1.344183 12 C 4.116093 2.997933 5.823995 2.421453 1.448272 13 C 4.044520 2.870585 4.881465 1.406267 2.498596 14 C 2.846559 2.994222 5.875201 2.438241 3.848551 15 C 3.699066 3.806324 5.596180 2.956821 5.055582 16 C 1.735330 4.215985 7.167043 2.941140 4.273319 17 C 1.718774 6.327715 9.534454 4.992162 5.946700 18 C 2.540405 6.335998 8.794920 4.090509 5.348076 19 C 8.188604 11.554292 12.281317 7.987468 9.144396 20 C 3.985330 7.619287 9.498266 4.765181 6.046821 21 C 4.700653 8.699065 10.847711 6.081537 7.032016 22 C 6.073184 9.922666 11.647356 6.966500 7.934447 23 C 6.759169 10.192562 11.235767 6.770738 7.977304 24 C 6.291676 9.293666 9.939447 5.618959 7.123245 25 C 4.977413 7.977893 8.999267 4.484631 6.108689 26 C 5.271424 2.370688 3.620220 2.358994 3.017026 27 C 6.426979 3.619180 2.345856 2.652222 3.658907 28 C 7.589223 4.071283 1.345338 4.035162 4.672499 29 C 7.832702 3.614266 2.349193 4.946107 5.145494 30 C 6.919356 2.344028 3.605184 4.795351 4.708684 31 C 5.605975 1.357526 4.059273 3.681915 3.680163 32 H 8.027209 6.925407 6.840144 4.788855 3.125869 33 H 6.817597 3.433971 5.039802 4.293921 2.133865 34 H 4.129601 4.774443 5.744027 0.976566 3.221750 35 H 2.845340 2.276344 6.218715 3.354444 4.120138 36 H 2.454348 7.240258 10.612939 6.055111 6.874772 37 H 4.424467 8.703793 11.370059 6.580970 7.283200 38 H 6.770436 10.780647 12.692964 7.986092 8.780133 39 H 7.115402 9.737012 9.783824 5.805842 7.448808 40 H 4.918653 7.365354 7.994597 3.638743 5.615858 41 H 6.570625 4.507643 2.585363 2.258270 3.774908 42 H 8.864404 4.503506 2.589255 5.988862 6.112939 43 H 7.354127 2.554271 4.505625 5.761816 5.435897 44 H 4.186238 2.294825 6.136813 3.358537 2.074345 45 H 3.532773 3.821738 6.767377 2.726180 2.042326 46 H 4.196420 4.643704 5.470450 2.617542 5.175023 47 H 3.436267 4.390962 6.571110 3.936938 5.960281 48 H 4.593237 3.475740 4.882329 3.362082 5.265870 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433579 6.421725 0.000000 9 N 9.140563 11.220771 7.629017 0.000000 10 C 1.317434 1.358423 5.724905 9.903813 0.000000 11 C 2.200994 1.318668 5.660012 11.303685 2.087024 12 C 2.437581 3.602458 3.365354 10.022220 3.475125 13 C 3.303470 4.415658 2.969725 10.005796 4.296297 14 C 4.612443 5.899014 2.477097 10.046990 5.730592 15 C 5.741393 6.934310 3.180416 10.373493 6.784845 16 C 4.718840 6.436031 1.300248 8.886053 5.988519 17 C 6.051462 8.058604 2.302734 7.749851 7.363968 18 C 5.247966 7.370264 1.381593 6.857718 6.549615 19 C 8.214385 10.353497 6.488913 1.157220 9.063327 20 C 5.621272 7.855866 2.467293 5.384142 6.838763 21 C 6.523859 8.771631 3.729673 4.825820 7.696270 22 C 7.239461 9.484578 4.874557 3.504900 8.302562 23 C 7.161432 9.367086 5.086922 2.591465 8.131512 24 C 6.346332 8.512019 4.253890 3.506460 7.319898 25 C 5.523838 7.717496 2.875531 4.827909 6.632542 26 C 4.034157 4.378967 4.429819 11.345659 4.667245 27 C 4.409630 4.486984 5.192898 11.526339 4.793356 28 C 5.493250 5.065063 6.538877 12.842713 5.642443 29 C 6.183138 5.524640 7.208203 13.923983 6.315768 30 C 5.922251 5.433285 6.683944 13.784523 6.220302 31 C 4.914830 4.879234 5.358010 12.559794 5.444239 32 H 2.098004 2.150684 6.344567 9.601222 1.080948 33 H 3.229866 2.145189 6.157207 12.251884 3.146155 34 H 3.230474 5.010941 1.933017 8.156678 4.366465 35 H 5.091323 6.136743 3.316962 10.938494 6.148910 36 H 6.924950 8.953031 3.344976 7.700965 8.222040 37 H 6.892936 9.094261 4.065646 5.629524 8.089945 38 H 8.066798 10.291230 5.831112 3.485881 9.097276 39 H 6.604241 8.657416 4.894089 3.488859 7.457334 40 H 5.119177 7.208130 2.530721 5.641237 6.206030 41 H 4.201982 4.550511 4.945000 10.729448 4.595758 42 H 7.129317 6.249620 8.280946 14.926811 7.140256 43 H 6.715124 6.102998 7.438731 14.689738 6.986859 44 H 3.263701 3.958502 4.077598 10.951247 4.120688 45 H 2.520379 4.181392 2.755495 9.195456 3.746161 46 H 5.635912 6.957636 3.005693 9.656259 6.662357 47 H 6.638052 7.923502 3.472884 10.549270 7.743675 48 H 6.092822 6.951964 4.187337 11.338522 6.995821 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799425 2.545199 1.563355 0.000000 15 C 5.895165 3.919048 2.562066 1.535127 0.000000 16 C 5.460383 2.976450 2.526698 1.506845 2.481719 17 C 7.236339 4.808030 4.826087 3.916754 4.665900 18 C 6.680751 4.390957 4.277091 3.673235 4.351173 19 C 10.349775 8.951819 8.927777 8.921263 9.276815 20 C 7.383747 5.363038 5.287832 4.937675 5.488927 21 C 8.362307 6.396939 6.525171 6.143800 6.775056 22 C 9.233772 7.471603 7.589850 7.341022 7.892029 23 C 9.233210 7.660972 7.624632 7.539662 7.941791 24 C 8.356062 6.823520 6.599963 6.600223 6.884430 25 C 7.388653 5.631533 5.348165 5.240416 5.573897 26 C 3.311832 2.515273 1.525467 2.537206 2.998826 27 C 3.728514 3.582609 2.535950 3.621157 3.663562 28 C 4.389212 4.717837 3.805916 4.764105 4.653951 29 C 4.697244 5.075128 4.347948 5.118542 5.094464 30 C 4.367894 4.385602 3.844191 4.417132 4.637195 31 C 3.678103 3.103678 2.557356 3.122479 3.617066 32 H 3.130481 4.461633 5.222112 6.633789 7.634820 33 H 1.080397 2.862559 3.591027 4.876498 5.919308 34 H 4.378180 2.658185 1.930824 2.489935 3.085988 35 H 4.917052 2.740308 2.164065 1.091867 2.153751 36 H 8.159770 5.769103 5.885542 4.952577 5.662555 37 H 8.604629 6.548550 6.813263 6.306128 7.047888 38 H 10.066967 8.330094 8.549219 8.270339 8.869587 39 H 8.604213 7.280110 6.942034 7.076629 7.227345 40 H 6.845711 5.148815 4.635750 4.618393 4.802829 41 H 4.016026 3.827849 2.732284 3.865167 3.817028 42 H 5.527473 6.121991 5.430737 6.168615 6.057674 43 H 5.013222 5.061997 4.689609 5.088484 5.348200 44 H 2.725994 1.089814 2.184532 2.816713 4.228148 45 H 3.299217 1.089354 2.176918 2.735606 4.181211 46 H 6.069632 4.220290 2.781830 2.168653 1.091192 47 H 6.848160 4.712036 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833685 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452703 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764204 10.295913 6.771170 27 C 4.878296 7.245451 6.566110 10.540956 7.384111 28 C 6.127901 8.532493 7.914711 11.877411 8.761559 29 C 6.575929 8.988849 8.556219 12.919444 9.553528 30 C 5.869396 8.216840 7.963502 12.729703 9.095429 31 C 4.530375 6.859195 6.612005 11.484817 7.766193 32 H 6.772564 7.962734 7.060514 8.854832 7.138105 33 H 5.741491 7.651091 7.229807 11.268244 8.081987 34 H 2.451169 4.201302 3.186773 7.100568 3.790048 35 H 2.120159 4.265889 4.331648 9.799380 5.703166 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742414 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591148 2.147611 41 H 4.901218 7.149265 6.296227 9.786980 6.927991 42 H 7.639253 10.054213 9.631884 13.937853 10.623512 43 H 6.509479 8.771557 8.658743 13.616887 9.865590 44 H 3.391311 5.163520 5.013863 9.865006 6.126693 45 H 2.566224 3.952361 3.545706 8.111444 4.479860 46 H 2.769551 4.794066 4.199589 8.596560 5.102657 47 H 2.685487 4.465479 4.391184 9.443539 5.585738 48 H 3.436835 5.699228 5.407526 10.257504 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075603 9.032097 7.931299 6.723582 27 C 8.708506 9.616683 9.375181 8.161171 7.077496 28 C 10.088634 10.998336 10.734673 9.499890 8.439016 29 C 10.842946 11.851622 11.714375 10.535086 9.393706 30 C 10.318477 11.425882 11.450530 10.366123 9.137307 31 C 8.964459 10.094444 10.178193 9.144787 7.885520 32 H 7.904260 8.342089 8.066711 7.310064 6.814909 33 H 9.087718 10.044248 10.101208 9.207102 8.159307 34 H 5.113550 6.002997 5.845748 4.732428 3.546459 35 H 6.797444 8.066005 8.394747 7.543187 6.170654 36 H 2.929040 4.246079 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383611 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271307 9.065237 8.692102 7.425260 6.442476 42 H 11.919793 12.917803 12.752308 11.552667 10.432639 43 H 11.041169 12.200675 12.309057 11.271464 10.010181 44 H 7.081477 8.234125 8.545220 7.775774 6.546557 45 H 5.411425 6.506042 6.802099 6.089275 4.906383 46 H 6.455894 7.444815 7.324639 6.170899 4.939765 47 H 6.780474 7.938243 8.093220 7.130917 5.817625 48 H 7.837393 8.942063 8.944580 7.837197 6.554268 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638020 5.628026 6.451492 7.214072 7.222835 33 H 3.154597 3.663428 4.068326 4.068408 3.605800 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761196 4.036014 4.987784 5.044222 4.092295 36 H 7.308897 8.320944 9.602675 10.028794 9.212813 37 H 8.334130 9.147350 10.513020 11.153253 10.504690 38 H 10.051037 10.637755 12.021091 12.844291 12.372095 39 H 8.156047 8.202219 9.488774 10.616720 10.588991 40 H 5.909370 6.146848 7.486513 8.491053 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913694 4.968198 4.034065 45 H 3.460708 4.489027 5.708188 6.127790 5.421317 46 H 3.319662 3.649663 4.729944 5.436249 5.220058 47 H 4.008903 4.725179 5.635936 5.959916 5.408479 48 H 2.672600 3.194822 3.928983 4.239612 3.854516 31 32 33 34 35 31 C 0.000000 32 H 6.482847 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996801 4.958508 0.000000 35 H 2.825993 7.126520 4.790436 3.490807 0.000000 36 H 7.857970 8.771456 8.579779 5.241507 5.210259 37 H 9.129043 8.364962 9.264296 5.641470 6.806737 38 H 11.025367 9.094149 10.880912 7.025241 8.932643 39 H 9.443126 7.358052 9.480523 5.016882 8.082116 40 H 7.133611 6.456033 7.577549 2.763009 5.631867 41 H 3.363282 5.287704 4.219950 3.180648 4.520105 42 H 3.383830 7.994857 4.832804 6.932983 6.050642 43 H 2.132291 8.009833 4.112016 6.554896 4.560610 44 H 2.795308 5.157571 2.687335 3.642213 2.566849 45 H 4.096931 4.596043 3.788577 2.556631 3.026876 46 H 4.243619 7.405480 6.247139 2.661297 3.059937 47 H 4.431362 8.590069 6.841763 3.892246 2.515892 48 H 3.072654 7.889555 5.747176 3.761476 2.474080 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821460 10.108622 7.363627 5.465914 42 H 11.090124 12.235558 13.915622 11.593435 9.509803 43 H 9.718455 11.143416 13.114943 11.547316 9.242509 44 H 6.059205 7.091790 9.038684 8.290303 6.108948 45 H 4.860850 5.513444 7.322382 6.659486 4.598422 46 H 5.801911 6.886808 8.469231 6.397719 4.060276 47 H 5.352704 6.962114 8.866990 7.550212 5.159902 48 H 6.692479 8.111257 9.929687 8.104821 5.718815 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967134 4.508145 0.000000 45 H 4.571876 7.185465 6.066510 1.770685 0.000000 46 H 3.490948 6.390452 6.053698 4.763555 4.408170 47 H 4.893980 6.873571 5.987130 4.914534 4.827106 48 H 3.557184 5.135111 4.549733 4.420185 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778282772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000017 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000028 0.000014 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000024 -0.000000177 2 9 0.000000256 0.000000692 0.000000415 3 9 0.000000035 0.000000657 0.000000149 4 8 -0.000000045 -0.000000015 0.000000050 5 7 0.000000122 0.000000089 0.000000447 6 7 0.000000415 -0.000000287 0.000000464 7 7 0.000000372 -0.000000274 0.000000799 8 7 -0.000000083 0.000000020 -0.000000280 9 7 -0.000000558 -0.000001432 -0.000000785 10 6 0.000000543 -0.000000236 0.000000468 11 6 0.000000600 0.000000054 0.000000378 12 6 0.000000107 0.000000010 0.000000225 13 6 0.000000078 0.000000278 0.000000004 14 6 0.000000035 0.000000317 0.000000016 15 6 -0.000000261 0.000000493 -0.000000252 16 6 -0.000000286 0.000000240 -0.000000169 17 6 -0.000000100 0.000000021 -0.000000154 18 6 -0.000000253 -0.000000314 -0.000000075 19 6 -0.000000238 -0.000001358 -0.000000437 20 6 -0.000000171 -0.000000479 -0.000000370 21 6 -0.000000237 -0.000000764 -0.000000341 22 6 -0.000000327 -0.000000880 -0.000000464 23 6 -0.000000435 -0.000000962 -0.000000577 24 6 -0.000000400 -0.000000818 -0.000000561 25 6 -0.000000297 -0.000000475 -0.000000392 26 6 0.000000150 0.000000430 0.000000206 27 6 0.000000066 0.000000470 0.000000129 28 6 0.000000131 0.000000665 0.000000188 29 6 0.000000267 0.000000851 0.000000300 30 6 0.000000258 0.000000887 0.000000365 31 6 0.000000203 0.000000665 0.000000375 32 1 0.000000364 -0.000000533 0.000000523 33 1 0.000000487 0.000000219 0.000000673 34 1 0.000000058 -0.000000010 -0.000000067 35 1 0.000000104 0.000000623 0.000000158 36 1 -0.000000145 -0.000000178 -0.000000226 37 1 -0.000000200 -0.000000612 -0.000000271 38 1 -0.000000282 -0.000001074 -0.000000439 39 1 -0.000000406 -0.000000886 -0.000000594 40 1 -0.000000313 -0.000000435 -0.000000452 41 1 0.000000009 0.000000318 0.000000013 42 1 0.000000237 0.000001023 0.000000382 43 1 0.000000318 0.000001051 0.000000477 44 1 0.000000291 0.000000277 0.000000417 45 1 0.000000229 -0.000000063 0.000000282 46 1 -0.000000284 0.000000422 -0.000000357 47 1 -0.000000259 0.000000594 -0.000000292 48 1 -0.000000158 0.000000693 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000056 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 76 DE= -2.55D-11 DEPred=-1.33D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00258 0.00296 0.00336 0.00368 0.00794 Eigenvalues --- 0.00869 0.01010 0.01158 0.01555 0.01659 Eigenvalues --- 0.01827 0.01931 0.02004 0.02111 0.02126 Eigenvalues --- 0.02176 0.02191 0.02213 0.02223 0.02233 Eigenvalues --- 0.02237 0.02246 0.02259 0.02263 0.02274 Eigenvalues --- 0.02292 0.02300 0.02322 0.02345 0.02424 Eigenvalues --- 0.02513 0.02693 0.03040 0.03314 0.04429 Eigenvalues --- 0.04801 0.04954 0.05142 0.05446 0.05528 Eigenvalues --- 0.05613 0.05987 0.06668 0.06955 0.07241 Eigenvalues --- 0.07422 0.08476 0.08680 0.09541 0.12588 Eigenvalues --- 0.15073 0.15650 0.15673 0.15874 0.15953 Eigenvalues --- 0.15990 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16018 0.16061 0.16157 0.17475 0.17976 Eigenvalues --- 0.18976 0.19237 0.20895 0.21961 0.22119 Eigenvalues --- 0.22801 0.23050 0.23144 0.23455 0.23676 Eigenvalues --- 0.24152 0.24350 0.24809 0.24942 0.24987 Eigenvalues --- 0.25069 0.25480 0.25769 0.26165 0.26707 Eigenvalues --- 0.28681 0.29575 0.29753 0.30197 0.31304 Eigenvalues --- 0.33221 0.33776 0.34045 0.34542 0.34700 Eigenvalues --- 0.34771 0.34971 0.35045 0.35480 0.35518 Eigenvalues --- 0.35556 0.35574 0.35599 0.35609 0.35640 Eigenvalues --- 0.35946 0.36082 0.36265 0.36350 0.36850 Eigenvalues --- 0.38389 0.40335 0.41165 0.42737 0.43194 Eigenvalues --- 0.43337 0.43924 0.46118 0.46360 0.46580 Eigenvalues --- 0.47036 0.47316 0.47572 0.47911 0.48227 Eigenvalues --- 0.48532 0.49129 0.50845 0.51069 0.51845 Eigenvalues --- 0.52743 0.53857 0.53978 0.55798 0.60074 Eigenvalues --- 0.64457 0.67086 1.30361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.78478197D-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= 2.58032982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.154361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927015 6.670891 2 9 0 -1.997758 10.815092 2.821747 3 9 0 2.359740 9.388040 -0.061914 4 8 0 1.085624 8.421241 4.461234 5 7 0 1.126774 11.192983 5.092108 6 7 0 2.133668 10.914652 5.950893 7 7 0 2.715840 12.606081 4.574908 8 7 0 -0.490484 7.381937 6.489619 9 7 0 3.766033 4.254079 11.994205 10 6 0 3.058705 11.785215 5.601521 11 6 0 1.495603 12.200615 4.282497 12 6 0 -0.102813 10.427999 5.112369 13 6 0 -0.055576 9.191729 4.175585 14 6 0 -1.349484 8.336415 4.371342 15 6 0 -1.363218 7.113830 3.443057 16 6 0 -1.475575 7.878474 5.801367 17 6 0 -2.192675 7.231311 8.033136 18 6 0 -0.873236 7.015048 7.765430 19 6 0 2.984005 4.723207 11.281808 20 6 0 0.122014 6.432875 8.683170 21 6 0 -0.114149 6.374117 10.060770 22 6 0 0.817841 5.812383 10.915236 23 6 0 2.013699 5.303868 10.399539 24 6 0 2.264840 5.364903 9.026419 25 6 0 1.323779 5.925806 8.179833 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174696 9.300937 1.960738 28 6 0 1.276526 9.742009 0.653130 29 6 0 0.310458 10.530603 0.055139 30 6 0 -0.801526 10.887482 0.807236 31 6 0 -0.900508 10.445492 2.113004 32 1 0 4.012332 11.835281 6.108015 33 1 0 0.851241 12.602832 3.514203 34 1 0 0.925571 7.985652 5.320494 35 1 0 -2.207850 8.969392 4.137414 36 1 0 -2.742832 7.006205 8.933922 37 1 0 -1.027330 6.785500 10.475282 38 1 0 0.628408 5.772799 11.981486 39 1 0 3.192722 4.971091 8.628296 40 1 0 1.513367 5.968230 7.114580 41 1 0 1.952440 8.686511 2.392890 42 1 0 0.429438 10.854611 -0.971500 43 1 0 -1.592429 11.502722 0.395397 44 1 0 -0.928567 11.082712 4.834564 45 1 0 -0.245216 10.104492 6.142785 46 1 0 -0.478092 6.499645 3.616352 47 1 0 -2.251515 6.506135 3.627330 48 1 0 -1.372645 7.422599 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476898 3.880727 5.598390 2.842930 0.000000 6 N 5.963117 5.183643 6.207698 3.087812 1.352337 7 N 7.660951 5.338466 5.655326 4.492595 2.188486 8 N 2.551573 5.245161 7.420972 2.771032 4.369511 9 N 9.342946 12.664998 13.178969 9.016401 10.136716 10 C 7.242488 5.851162 6.189467 4.063204 2.083890 11 C 6.630858 4.032001 5.247020 3.805745 1.344183 12 C 4.116104 2.997934 5.823993 2.421454 1.448272 13 C 4.044524 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994218 5.875203 2.438242 3.848550 15 C 3.699060 3.806312 5.596184 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273317 17 C 1.718774 6.327721 9.534453 4.992160 5.946699 18 C 2.540405 6.335999 8.794916 4.090504 5.348068 19 C 8.188604 11.554292 12.281304 7.987461 9.144381 20 C 3.985330 7.619287 9.498258 4.765174 6.046808 21 C 4.700654 8.699063 10.847700 6.081527 7.031995 22 C 6.073185 9.922664 11.647343 6.966490 7.934425 23 C 6.759169 10.192561 11.235756 6.770731 7.977288 24 C 6.291674 9.293667 9.939438 5.618955 7.123237 25 C 4.977411 7.977895 8.999260 4.484628 6.108683 26 C 5.271429 2.370688 3.620220 2.358993 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035161 4.672503 29 C 7.832708 3.614266 2.349193 4.946106 5.145501 30 C 6.919362 2.344028 3.605184 4.795351 4.708695 31 C 5.605981 1.357526 4.059273 3.681915 3.680173 32 H 8.027199 6.925426 6.840181 4.788860 3.125870 33 H 6.817622 3.433992 5.039749 4.293892 2.133864 34 H 4.129601 4.774444 5.744027 0.976566 3.221741 35 H 2.845341 2.276341 6.218721 3.354445 4.120135 36 H 2.454349 7.240265 10.612938 6.055109 6.874772 37 H 4.424470 8.703789 11.370047 6.580957 7.283175 38 H 6.770438 10.780644 12.692950 7.986080 8.780107 39 H 7.115400 9.737014 9.783816 5.805842 7.448806 40 H 4.918649 7.365358 7.994593 3.638746 5.615861 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112947 43 H 7.354135 2.554271 4.505625 5.761816 5.435908 44 H 4.186260 2.294825 6.136805 3.358537 2.074347 45 H 3.532778 3.821734 6.767377 2.726185 2.042324 46 H 4.196417 4.643691 5.470444 2.617549 5.175024 47 H 3.436255 4.390953 6.571116 3.936943 5.960281 48 H 4.593229 3.475722 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421706 0.000000 9 N 9.140540 11.220731 7.629017 0.000000 10 C 1.317434 1.358422 5.724886 9.903774 0.000000 11 C 2.200994 1.318668 5.659999 11.303660 2.087024 12 C 2.437581 3.602458 3.365353 10.022221 3.475125 13 C 3.303479 4.415654 2.969721 10.005793 4.296302 14 C 4.612444 5.899012 2.477097 10.046991 5.730592 15 C 5.741403 6.934307 3.180422 10.373500 6.784851 16 C 4.718832 6.436026 1.300248 8.886053 5.988511 17 C 6.051445 8.058598 2.302734 7.749850 7.363951 18 C 5.247945 7.370247 1.381593 6.857718 6.549592 19 C 8.214361 10.353460 6.488913 1.157220 9.063289 20 C 5.621247 7.855840 2.467293 5.384142 6.838732 21 C 6.523820 8.771596 3.729671 4.825820 7.696225 22 C 7.239423 9.484539 4.874556 3.504900 8.302515 23 C 7.161406 9.367051 5.086922 2.591465 8.131474 24 C 6.346320 8.511992 4.253891 3.506461 7.319874 25 C 5.523828 7.717473 2.875533 4.827909 6.632521 26 C 4.034176 4.378971 4.429816 11.345653 4.667262 27 C 4.409654 4.486979 5.192894 11.526329 4.793374 28 C 5.493276 5.065064 6.538874 12.842702 5.642467 29 C 6.183164 5.524652 7.208200 13.923974 6.315796 30 C 5.922273 5.433304 6.683942 13.784517 6.220328 31 C 4.914848 4.879251 5.358007 12.559790 5.444261 32 H 2.098004 2.150684 6.344545 9.601173 1.080948 33 H 3.229866 2.145189 6.157197 12.251862 3.146155 34 H 3.230471 5.010920 1.933013 8.156671 4.366453 35 H 5.091319 6.136744 3.316961 10.938492 6.148908 36 H 6.924932 8.953028 3.344976 7.700964 8.222023 37 H 6.892888 9.094224 4.065643 5.629524 8.089894 38 H 8.066753 10.291186 5.831110 3.485881 9.097221 39 H 6.604241 8.657392 4.894091 3.488859 7.457320 40 H 5.119183 7.208117 2.530724 5.641237 6.206024 41 H 4.202005 4.550495 4.944995 10.729437 4.595770 42 H 7.129343 6.249633 8.280943 14.926801 7.140285 43 H 6.715145 6.103023 7.438729 14.689734 6.986886 44 H 3.263697 3.958507 4.077605 10.951254 4.120688 45 H 2.520371 4.181392 2.755495 9.195464 3.746156 46 H 5.635926 6.957628 3.005704 9.656272 6.662363 47 H 6.638057 7.923500 3.472889 10.549276 7.743678 48 H 6.092839 6.951967 4.187343 11.338532 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919049 2.562067 1.535127 0.000000 16 C 5.460382 2.976453 2.526698 1.506845 2.481719 17 C 7.236343 4.808037 4.826088 3.916754 4.665900 18 C 6.680743 4.390959 4.277089 3.673236 4.351178 19 C 10.349750 8.951820 8.927774 8.921264 9.276823 20 C 7.383731 5.363038 5.287828 4.937675 5.488934 21 C 8.362285 6.396934 6.525164 6.143799 6.775062 22 C 9.233747 7.471598 7.589843 7.341020 7.892036 23 C 9.233187 7.660973 7.624628 7.539662 7.941799 24 C 8.356044 6.823526 6.599963 6.600224 6.884437 25 C 7.388638 5.631539 5.348165 5.240417 5.573903 26 C 3.311826 2.515273 1.525467 2.537207 2.998824 27 C 3.728495 3.582607 2.535950 3.621159 3.663565 28 C 4.389196 4.717836 3.805916 4.764107 4.653952 29 C 4.697240 5.075126 4.347947 5.118542 5.094460 30 C 4.367901 4.385601 3.844190 4.417132 4.637187 31 C 3.678111 3.103677 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222119 6.633789 7.634830 33 H 1.080397 2.862560 3.591012 4.876493 5.919293 34 H 4.378159 2.658185 1.930825 2.489939 3.086000 35 H 4.917053 2.740302 2.164064 1.091867 2.153751 36 H 8.159778 5.769111 5.885544 4.952577 5.662554 37 H 8.604606 6.548540 6.813254 6.306125 7.047894 38 H 10.066939 8.330086 8.549210 8.270337 8.869594 39 H 8.604196 7.280119 6.942036 7.076631 7.227352 40 H 6.845702 5.148828 4.635755 4.618395 4.802835 41 H 4.015998 3.827847 2.732284 3.865170 3.817036 42 H 5.527469 6.121989 5.430737 6.168616 6.057671 43 H 5.013237 5.061997 4.689608 5.088482 5.348190 44 H 2.726002 1.089814 2.184532 2.816716 4.228148 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069619 4.220292 2.781830 2.168653 1.091192 47 H 6.848155 4.712035 3.512143 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295907 6.771166 27 C 4.878296 7.245450 6.566107 10.540947 7.384105 28 C 6.127901 8.532493 7.914708 11.877401 8.761552 29 C 6.575930 8.988851 8.556217 12.919436 9.553523 30 C 5.869397 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612005 11.484814 7.766190 32 H 6.772554 7.962710 7.060485 8.854783 7.138066 33 H 5.741494 7.651105 7.229805 11.268224 8.081977 34 H 2.451169 4.201299 3.186768 7.100562 3.790041 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786969 6.927983 42 H 7.639254 10.054215 9.631882 13.937844 10.623507 43 H 6.509481 8.771562 8.658744 13.616884 9.865588 44 H 3.391323 5.163537 5.013874 9.865013 6.126701 45 H 2.566225 3.952365 3.545709 8.111452 4.479864 46 H 2.769554 4.794070 4.199598 8.596573 5.102669 47 H 2.685485 4.465475 4.391186 9.443545 5.585742 48 H 3.436835 5.699227 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075595 9.032092 7.931297 6.723580 27 C 8.708497 9.616672 9.375172 8.161165 7.077491 28 C 10.088625 10.998326 10.734663 9.499883 8.439010 29 C 10.842939 11.851614 11.714367 10.535081 9.393702 30 C 10.318472 11.425876 11.450525 10.366120 9.137305 31 C 8.964454 10.094439 10.178190 9.144786 7.885520 32 H 7.904203 8.342029 8.066664 7.310034 6.814884 33 H 9.087707 10.044232 10.101190 9.207084 8.159293 34 H 5.113539 6.002986 5.845741 4.732425 3.546457 35 H 6.797440 8.066001 8.394745 7.543186 6.170654 36 H 2.929044 4.246081 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271296 9.065225 8.692091 7.425252 6.442469 42 H 11.919786 12.917794 12.752300 11.552661 10.432634 43 H 11.041165 12.200670 12.309053 11.271463 10.010180 44 H 7.081481 8.234129 8.545227 7.775785 6.546569 45 H 5.411422 6.506041 6.802106 6.089288 4.906396 46 H 6.455907 7.444829 7.324652 6.170910 4.939776 47 H 6.780480 7.938249 8.093226 7.130920 5.817627 48 H 7.837399 8.942070 8.944589 7.837207 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638042 5.628053 6.451526 7.214109 7.222867 33 H 3.154575 3.663385 4.068282 4.068379 3.605792 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308899 8.320944 9.602676 10.028796 9.212818 37 H 8.334121 9.147339 10.513010 11.153245 10.504683 38 H 10.051028 10.637743 12.021079 12.844281 12.372088 39 H 8.156047 8.202215 9.488769 10.616716 10.588989 40 H 5.909371 6.146847 7.486511 8.491052 8.327087 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913686 4.968190 4.034058 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649658 4.729936 5.436237 5.220044 47 H 4.008903 4.725184 5.635940 5.959916 5.408475 48 H 2.672600 3.194832 3.928989 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482871 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996791 4.958483 0.000000 35 H 2.825995 7.126518 4.790440 3.490809 0.000000 36 H 7.857975 8.771429 8.579799 5.241504 5.210259 37 H 9.129037 8.364898 9.264287 5.641457 6.806731 38 H 11.025360 9.094080 10.880895 7.025229 8.932638 39 H 9.443126 7.358035 9.480504 5.016883 8.082117 40 H 7.133613 6.456027 7.577538 2.763014 5.631869 41 H 3.363282 5.287727 4.219900 3.180648 4.520110 42 H 3.383830 7.994897 4.832776 6.932983 6.050648 43 H 2.132291 8.009866 4.112021 6.554897 4.560613 44 H 2.795304 5.157569 2.687347 3.642215 2.566847 45 H 4.096928 4.596037 3.788583 2.556636 3.026863 46 H 4.243606 7.405491 6.247115 2.661313 3.059937 47 H 4.431358 8.590074 6.841754 3.892255 2.515894 48 H 3.072643 7.889576 5.747159 3.761491 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821447 10.108607 7.363622 5.465912 42 H 11.090127 12.235549 13.915611 11.593430 9.509801 43 H 9.718462 11.143411 13.114937 11.547316 9.242510 44 H 6.059225 7.091790 9.038686 8.290316 6.108964 45 H 4.860855 5.513433 7.322377 6.659504 4.598442 46 H 5.801913 6.886820 8.469245 6.397729 4.060285 47 H 5.352698 6.962120 8.866998 7.550214 5.159902 48 H 6.692477 8.111261 9.929695 8.104831 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967125 4.508140 0.000000 45 H 4.571878 7.185464 6.066506 1.770685 0.000000 46 H 3.490949 6.390440 6.053682 4.763556 4.408176 47 H 4.893988 6.873572 5.987125 4.914535 4.827103 48 H 3.557201 5.135109 4.549719 4.420181 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780801049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000022 -0.000000 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 0.000000269 -0.000000041 2 9 0.000000346 0.000000672 0.000000329 3 9 0.000000112 0.000000629 0.000000096 4 8 0.000000007 0.000000065 -0.000000077 5 7 0.000000359 0.000000201 0.000000189 6 7 0.000000503 -0.000000560 0.000000493 7 7 0.000000233 -0.000000068 0.000000534 8 7 -0.000000201 -0.000000152 -0.000000077 9 7 -0.000000537 -0.000001425 -0.000000750 10 6 0.000000276 -0.000000447 0.000000506 11 6 0.000000522 0.000000182 0.000000692 12 6 0.000000174 -0.000000080 0.000000314 13 6 0.000000060 0.000000293 0.000000183 14 6 -0.000000049 0.000000278 -0.000000048 15 6 -0.000000194 0.000000611 -0.000000203 16 6 0.000000119 0.000000154 0.000000019 17 6 -0.000000144 -0.000000098 -0.000000198 18 6 -0.000000041 -0.000000196 -0.000000443 19 6 -0.000000260 -0.000001364 -0.000000476 20 6 -0.000000295 -0.000000492 -0.000000261 21 6 -0.000000268 -0.000000684 -0.000000441 22 6 -0.000000395 -0.000000922 -0.000000417 23 6 -0.000000410 -0.000000969 -0.000000576 24 6 -0.000000346 -0.000000771 -0.000000626 25 6 -0.000000292 -0.000000525 -0.000000437 26 6 0.000000149 0.000000473 0.000000185 27 6 0.000000168 0.000000432 0.000000017 28 6 0.000000047 0.000000659 0.000000287 29 6 0.000000218 0.000000877 0.000000301 30 6 0.000000307 0.000000876 0.000000349 31 6 0.000000049 0.000000791 0.000000389 32 1 0.000000437 -0.000000571 0.000000497 33 1 0.000000499 0.000000260 0.000000743 34 1 -0.000000157 -0.000000047 -0.000000055 35 1 0.000000055 0.000000577 0.000000058 36 1 -0.000000172 -0.000000175 -0.000000210 37 1 -0.000000165 -0.000000673 -0.000000266 38 1 -0.000000301 -0.000001107 -0.000000405 39 1 -0.000000381 -0.000000842 -0.000000575 40 1 -0.000000288 -0.000000388 -0.000000382 41 1 -0.000000012 0.000000297 0.000000013 42 1 0.000000240 0.000001021 0.000000378 43 1 0.000000331 0.000001046 0.000000500 44 1 0.000000316 0.000000263 0.000000402 45 1 0.000000191 -0.000000036 0.000000287 46 1 -0.000000234 0.000000381 -0.000000314 47 1 -0.000000247 0.000000601 -0.000000308 48 1 -0.000000152 0.000000690 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000074 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 77 DE= -8.19D-12 DEPred=-1.15D-11 R= 7.09D-01 Trust test= 7.09D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00270 0.00311 0.00380 0.00500 0.00792 Eigenvalues --- 0.00906 0.01017 0.01111 0.01566 0.01661 Eigenvalues --- 0.01828 0.01935 0.02036 0.02111 0.02126 Eigenvalues --- 0.02176 0.02192 0.02212 0.02224 0.02233 Eigenvalues --- 0.02237 0.02250 0.02260 0.02263 0.02275 Eigenvalues --- 0.02294 0.02301 0.02341 0.02348 0.02431 Eigenvalues --- 0.02516 0.02701 0.03048 0.03315 0.04453 Eigenvalues --- 0.04827 0.04992 0.05150 0.05458 0.05532 Eigenvalues --- 0.05618 0.05983 0.06675 0.06980 0.07329 Eigenvalues --- 0.07824 0.08469 0.08707 0.09554 0.12566 Eigenvalues --- 0.15153 0.15594 0.15756 0.15873 0.15956 Eigenvalues --- 0.15987 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16018 0.16063 0.16179 0.17447 0.17933 Eigenvalues --- 0.19049 0.19219 0.20975 0.21963 0.22092 Eigenvalues --- 0.22795 0.23077 0.23232 0.23478 0.23680 Eigenvalues --- 0.24149 0.24331 0.24801 0.24945 0.24995 Eigenvalues --- 0.25087 0.25562 0.25784 0.26202 0.26787 Eigenvalues --- 0.28682 0.29583 0.29784 0.30189 0.31114 Eigenvalues --- 0.33198 0.33818 0.34166 0.34534 0.34710 Eigenvalues --- 0.34761 0.34968 0.35040 0.35472 0.35509 Eigenvalues --- 0.35543 0.35571 0.35600 0.35612 0.35624 Eigenvalues --- 0.35942 0.36070 0.36275 0.36376 0.36837 Eigenvalues --- 0.38430 0.40370 0.41074 0.42742 0.43182 Eigenvalues --- 0.43316 0.43804 0.46120 0.46243 0.46608 Eigenvalues --- 0.47067 0.47319 0.47610 0.47931 0.48215 Eigenvalues --- 0.48545 0.49183 0.50541 0.51166 0.51850 Eigenvalues --- 0.52618 0.53633 0.53986 0.55746 0.60043 Eigenvalues --- 0.64342 0.67298 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.12054654D-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= 2.70285522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 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1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 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-0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.531513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927018 6.670890 2 9 0 -1.997744 10.815105 2.821763 3 9 0 2.359730 9.388030 -0.061923 4 8 0 1.085628 8.421225 4.461228 5 7 0 1.126785 11.192982 5.092096 6 7 0 2.133711 10.914636 5.950840 7 7 0 2.715818 12.606112 4.574884 8 7 0 -0.490484 7.381934 6.489622 9 7 0 3.766021 4.254083 11.994223 10 6 0 3.058727 11.785219 5.601462 11 6 0 1.495576 12.200642 4.282503 12 6 0 -0.102795 10.427987 5.112377 13 6 0 -0.055568 9.191722 4.175587 14 6 0 -1.349480 8.336414 4.371343 15 6 0 -1.363220 7.113830 3.443058 16 6 0 -1.475573 7.878473 5.801369 17 6 0 -2.192678 7.231310 8.033135 18 6 0 -0.873238 7.015044 7.765432 19 6 0 2.983994 4.723209 11.281823 20 6 0 0.122008 6.432872 8.683174 21 6 0 -0.114173 6.374083 10.060770 22 6 0 0.817815 5.812351 10.915239 23 6 0 2.013691 5.303868 10.399550 24 6 0 2.264849 5.364933 9.026435 25 6 0 1.323790 5.925834 8.179846 26 6 0 0.065317 9.651159 2.725982 27 6 0 1.174695 9.300929 1.960735 28 6 0 1.276522 9.742004 0.653127 29 6 0 0.310457 10.530607 0.055142 30 6 0 -0.801521 10.887491 0.807246 31 6 0 -0.900500 10.445498 2.113014 32 1 0 4.012371 11.835280 6.107924 33 1 0 0.851183 12.602876 3.514243 34 1 0 0.925575 7.985638 5.320488 35 1 0 -2.207843 8.969395 4.137416 36 1 0 -2.742837 7.006206 8.933921 37 1 0 -1.027368 6.785440 10.475277 38 1 0 0.628367 5.772744 11.981486 39 1 0 3.192745 4.971146 8.628318 40 1 0 1.513393 5.968280 7.114597 41 1 0 1.952437 8.686497 2.392882 42 1 0 0.429435 10.854616 -0.971496 43 1 0 -1.592422 11.502737 0.395412 44 1 0 -0.928558 11.082696 4.834589 45 1 0 -0.245178 10.104474 6.142793 46 1 0 -0.478098 6.499640 3.616353 47 1 0 -2.251520 6.506140 3.627331 48 1 0 -1.372646 7.422600 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650611 4.233874 4.797598 0.000000 5 N 5.476907 3.880707 5.598386 2.842943 0.000000 6 N 5.963151 5.183624 6.207651 3.087803 1.352338 7 N 7.660958 5.338428 5.655337 4.492630 2.188486 8 N 2.551573 5.245158 7.420976 2.771035 4.369522 9 N 9.342947 12.664991 13.178988 9.016406 10.136727 10 C 7.242515 5.851132 6.189430 4.063215 2.083890 11 C 6.630853 4.031967 5.247055 3.805784 1.344183 12 C 4.116104 2.997934 5.823995 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994220 5.875201 2.438241 3.848551 15 C 3.699057 3.806319 5.596181 2.956824 5.055584 16 C 1.735330 4.215984 7.167043 2.941140 4.273324 17 C 1.718774 6.327716 9.534455 4.992164 5.946712 18 C 2.540405 6.335995 8.794921 4.090509 5.348082 19 C 8.188605 11.554286 12.281321 7.987467 9.144392 20 C 3.985330 7.619282 9.498268 4.765180 6.046823 21 C 4.700652 8.699066 10.847718 6.081544 7.032033 22 C 6.073183 9.922665 11.647363 6.966506 7.934459 23 C 6.759170 10.192556 11.235770 6.770737 7.977301 24 C 6.291676 9.293655 9.939444 5.618949 7.123227 25 C 4.977414 7.977882 8.999263 4.484620 6.108670 26 C 5.271427 2.370688 3.620220 2.358994 3.017023 27 C 6.426981 3.619180 2.345856 2.652222 3.658905 28 C 7.589224 4.071283 1.345338 4.035162 4.672494 29 C 7.832703 3.614266 2.349193 4.946107 5.145487 30 C 6.919357 2.344028 3.605184 4.795351 4.708676 31 C 5.605978 1.357526 4.059273 3.681915 3.680156 32 H 8.027237 6.925395 6.840122 4.788863 3.125870 33 H 6.817599 3.433954 5.039833 4.293943 2.133864 34 H 4.129605 4.774443 5.744028 0.976566 3.221755 35 H 2.845340 2.276341 6.218716 3.354444 4.120133 36 H 2.454348 7.240259 10.612940 6.055114 6.874786 37 H 4.424466 8.703799 11.370071 6.580983 7.283230 38 H 6.770435 10.780649 12.692975 7.986101 8.780153 39 H 7.115404 9.736997 9.783817 5.805827 7.448778 40 H 4.918655 7.365338 7.994586 3.638720 5.615824 41 H 6.570627 4.507643 2.585363 2.258270 3.774908 42 H 8.864404 4.503506 2.589255 5.988862 6.112932 43 H 7.354129 2.554271 4.505625 5.761816 5.435887 44 H 4.186240 2.294827 6.136820 3.358537 2.074345 45 H 3.532793 3.821744 6.767374 2.726176 2.042326 46 H 4.196414 4.643698 5.470446 2.617544 5.175029 47 H 3.436251 4.390959 6.571112 3.936939 5.960283 48 H 4.593227 3.475733 4.882334 3.362088 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433585 6.421731 0.000000 9 N 9.140563 11.220780 7.629018 0.000000 10 C 1.317434 1.358423 5.724915 9.903821 0.000000 11 C 2.200994 1.318667 5.660014 11.303687 2.087024 12 C 2.437582 3.602458 3.365345 10.022207 3.475126 13 C 3.303468 4.415663 2.969721 10.005793 4.296298 14 C 4.612446 5.899016 2.477097 10.046993 5.730596 15 C 5.741396 6.934317 3.180424 10.373508 6.784851 16 C 4.718852 6.436039 1.300248 8.886054 5.988531 17 C 6.051487 8.058618 2.302734 7.749851 7.363992 18 C 5.247982 7.370275 1.381593 6.857719 6.549633 19 C 8.214386 10.353507 6.488914 1.157220 9.063337 20 C 5.621282 7.855876 2.467294 5.384142 6.838779 21 C 6.523890 8.771658 3.729675 4.825820 7.696306 22 C 7.239486 9.484604 4.874559 3.504900 8.302594 23 C 7.161435 9.367096 5.086923 2.591465 8.131523 24 C 6.346313 8.512012 4.253889 3.506461 7.319888 25 C 5.523820 7.717487 2.875530 4.827910 6.632531 26 C 4.034146 4.378966 4.429817 11.345657 4.667237 27 C 4.409615 4.486989 5.192898 11.526340 4.793346 28 C 5.493232 5.065063 6.538877 12.842715 5.642428 29 C 6.183121 5.524631 7.208202 13.923983 6.315750 30 C 5.922237 5.433271 6.683942 13.784520 6.220284 31 C 4.914818 4.879223 5.358007 12.559790 5.444226 32 H 2.098004 2.150684 6.344579 9.601237 1.080948 33 H 3.229866 2.145189 6.157206 12.251884 3.146155 34 H 3.230475 5.010956 1.933017 8.156676 4.366475 35 H 5.091322 6.136736 3.316961 10.938493 6.148906 36 H 6.924978 8.953048 3.344976 7.700965 8.222067 37 H 6.892983 9.094301 4.065649 5.629524 8.089996 38 H 8.066834 10.291264 5.831114 3.485881 9.097319 39 H 6.604205 8.657395 4.894088 3.488859 7.457306 40 H 5.119137 7.208105 2.530718 5.641237 6.205998 41 H 4.201968 4.550524 4.945001 10.729451 4.595753 42 H 7.129298 6.249610 8.280945 14.926811 7.140236 43 H 6.715110 6.102979 7.438728 14.689734 6.986840 44 H 3.263702 3.958499 4.077583 10.951228 4.120688 45 H 2.520382 4.181391 2.755483 9.195435 3.746162 46 H 5.635918 6.957649 3.005706 9.656281 6.662367 47 H 6.638057 7.923508 3.472891 10.549286 7.743681 48 H 6.092823 6.951969 4.187345 11.338539 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386898 1.551824 0.000000 14 C 4.799426 2.545198 1.563355 0.000000 15 C 5.895171 3.919048 2.562067 1.535127 0.000000 16 C 5.460387 2.976450 2.526698 1.506845 2.481720 17 C 7.236347 4.808034 4.826089 3.916753 4.665898 18 C 6.680756 4.390953 4.277090 3.673236 4.351178 19 C 10.349776 8.951806 8.927774 8.921266 9.276830 20 C 7.383750 5.363029 5.287829 4.937675 5.488936 21 C 8.362323 6.396942 6.525175 6.143802 6.775061 22 C 9.233786 7.471602 7.589853 7.341024 7.892037 23 C 9.233212 7.660960 7.624629 7.539664 7.941805 24 C 8.356051 6.823497 6.599953 6.600224 6.884447 25 C 7.388640 5.631509 5.348154 5.240416 5.573914 26 C 3.311836 2.515273 1.525467 2.537206 2.998826 27 C 3.728526 3.582609 2.535950 3.621158 3.663564 28 C 4.389220 4.717838 3.805916 4.764105 4.653950 29 C 4.697244 5.075128 4.347947 5.118541 5.094461 30 C 4.367886 4.385603 3.844190 4.417131 4.637191 31 C 3.678096 3.103678 2.557356 3.122478 3.617063 32 H 3.130481 4.461634 5.222112 6.633793 7.634827 33 H 1.080397 2.862559 3.591036 4.876498 5.919314 34 H 4.378193 2.658181 1.930824 2.489938 3.085996 35 H 4.917043 2.740304 2.164064 1.091867 2.153751 36 H 8.159779 5.769108 5.885545 4.952576 5.662552 37 H 8.604656 6.548564 6.813273 6.306131 7.047889 38 H 10.066989 8.330099 8.549225 8.270342 8.869593 39 H 8.604191 7.280078 6.942018 7.076628 7.227367 40 H 6.845685 5.148780 4.635730 4.618391 4.802851 41 H 4.016044 3.827848 2.732284 3.865168 3.817032 42 H 5.527472 6.121992 5.430737 6.168615 6.057671 43 H 5.013210 5.061998 4.689608 5.088482 5.348195 44 H 2.725991 1.089814 2.184531 2.816707 4.228143 45 H 3.299216 1.089354 2.176917 2.735608 4.181213 46 H 6.069643 4.220290 2.781830 2.168653 1.091192 47 H 6.848163 4.712035 3.512142 2.171897 1.091935 48 H 5.883328 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027594 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753843 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764203 10.295911 6.771169 27 C 4.878296 7.245452 6.566111 10.540957 7.384111 28 C 6.127901 8.532494 7.914711 11.877413 8.761559 29 C 6.575928 8.988849 8.556219 12.919444 9.553527 30 C 5.869396 8.216840 7.963501 12.729701 9.095427 31 C 4.530374 6.859196 6.612003 11.484814 7.766190 32 H 6.772579 7.962764 7.060537 8.854848 7.138127 33 H 5.741491 7.651091 7.229806 11.268244 8.081986 34 H 2.451171 4.201305 3.186774 7.100566 3.790047 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820895 2.742409 2.723920 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672083 3.401621 39 H 6.183639 5.870721 4.631880 2.673226 3.401334 40 H 3.782502 4.021681 2.686133 4.591149 2.147611 41 H 4.901219 7.149266 6.296228 9.786983 6.927992 42 H 7.639252 10.054213 9.631883 13.937853 10.623511 43 H 6.509478 8.771557 8.658741 13.616884 9.865587 44 H 3.391303 5.163514 5.013850 9.864987 6.126677 45 H 2.566227 3.952369 3.545700 8.111423 4.479846 46 H 2.769554 4.794068 4.199599 8.596582 5.102672 47 H 2.685486 4.465473 4.391187 9.443554 5.585746 48 H 3.436835 5.699226 5.407531 10.257521 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035581 9.075606 9.032095 7.931291 6.723573 27 C 8.708512 9.616688 9.375181 8.161165 7.077489 28 C 10.088641 10.998342 10.734674 9.499885 8.439010 29 C 10.842951 11.851626 11.714374 10.535080 9.393699 30 C 10.318480 11.425884 11.450527 10.366115 9.137299 31 C 8.964461 10.094445 10.178190 9.144778 7.885511 32 H 7.904304 8.342130 8.066729 7.310056 6.814901 33 H 9.087727 10.044256 10.101207 9.207091 8.159295 34 H 5.113556 6.003001 5.845746 4.732419 3.546448 35 H 6.797443 8.066004 8.394746 7.543184 6.170651 36 H 2.929036 4.246075 5.260284 5.270604 4.274727 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065245 8.692104 7.425255 6.442469 42 H 11.919798 12.917807 12.752308 11.552661 10.432632 43 H 11.041171 12.200676 12.309053 11.271456 10.010172 44 H 7.081471 8.234116 8.545202 7.775747 6.546529 45 H 5.411425 6.506036 6.802079 6.089242 4.906350 46 H 6.455906 7.444830 7.324660 6.170924 4.939789 47 H 6.780475 7.938247 8.093234 7.130938 5.817645 48 H 7.837399 8.942072 8.944595 7.837216 6.554285 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638009 5.628012 6.451471 7.214049 7.222814 33 H 3.154611 3.663454 4.068351 4.068422 3.605802 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761195 4.036015 4.987784 5.044222 4.092294 36 H 7.308899 8.320946 9.602676 10.028794 9.212813 37 H 8.334139 9.147361 10.513031 11.153262 10.504698 38 H 10.051044 10.637764 12.021100 12.844298 12.372100 39 H 8.156034 8.202208 9.488765 10.616710 10.588979 40 H 5.909353 6.146833 7.486500 8.491041 8.327073 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735563 3.982135 4.913701 4.968206 4.034072 45 H 3.460708 4.489024 5.708186 6.127790 5.421319 46 H 3.319658 3.649660 4.729939 5.436242 5.220050 47 H 4.008904 4.725182 5.635937 5.959915 5.408477 48 H 2.672602 3.194827 3.928986 4.239611 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482831 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996810 4.958522 0.000000 35 H 2.825991 7.126518 4.790424 3.490809 0.000000 36 H 7.857971 8.771491 8.579778 5.241510 5.210258 37 H 9.129051 8.365024 9.264314 5.641481 6.806737 38 H 11.025371 9.094205 10.880926 7.025249 8.932643 39 H 9.443113 7.358023 9.480505 5.016867 8.082113 40 H 7.133596 6.456002 7.577527 2.762985 5.631864 41 H 3.363282 5.287693 4.219981 3.180650 4.520107 42 H 3.383830 7.994831 4.832819 6.932983 6.050642 43 H 2.132291 8.009811 4.112009 6.554896 4.560609 44 H 2.795314 5.157571 2.687329 3.642208 2.566839 45 H 4.096934 4.596045 3.788574 2.556621 3.026879 46 H 4.243612 7.405490 6.247151 2.661308 3.059937 47 H 4.431361 8.590076 6.841765 3.892253 2.515894 48 H 3.072650 7.889558 5.747183 3.761487 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282197 4.950987 4.296781 0.000000 40 H 4.743704 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821473 10.108632 7.363617 5.465899 42 H 11.090124 12.235566 13.915629 11.593426 9.509791 43 H 9.718455 11.143422 13.114947 11.547304 9.242496 44 H 6.059200 7.091794 9.038681 8.290269 6.108912 45 H 4.860860 5.513459 7.322383 6.659445 4.598377 46 H 5.801912 6.886815 8.469244 6.397748 4.060306 47 H 5.352696 6.962107 8.866991 7.550239 5.159931 48 H 6.692475 8.111259 9.929695 8.104844 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472565 5.967142 4.508152 0.000000 45 H 4.571872 7.185466 6.066514 1.770685 0.000000 46 H 3.490949 6.390445 6.053689 4.763551 4.408172 47 H 4.893984 6.873571 5.987127 4.914527 4.827108 48 H 3.557193 5.135109 4.549726 4.420181 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776784023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000018 -0.000007 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000180 -0.000000084 2 9 0.000000204 0.000000737 0.000000408 3 9 0.000000087 0.000000645 0.000000127 4 8 -0.000000005 0.000000034 -0.000000027 5 7 0.000000214 -0.000000329 0.000000662 6 7 0.000000160 -0.000000105 0.000000261 7 7 0.000000842 -0.000000181 0.000000754 8 7 -0.000000120 -0.000000013 -0.000000167 9 7 -0.000000460 -0.000001478 -0.000000700 10 6 0.000000398 -0.000000226 0.000000460 11 6 0.000000357 -0.000000069 0.000000550 12 6 0.000000275 0.000000243 0.000000308 13 6 0.000000093 0.000000236 0.000000075 14 6 -0.000000054 0.000000434 -0.000000049 15 6 -0.000000217 0.000000502 -0.000000230 16 6 -0.000000116 0.000000131 -0.000000186 17 6 -0.000000093 -0.000000139 -0.000000200 18 6 -0.000000231 -0.000000244 -0.000000092 19 6 -0.000000407 -0.000001269 -0.000000600 20 6 -0.000000208 -0.000000483 -0.000000419 21 6 -0.000000206 -0.000000676 -0.000000321 22 6 -0.000000320 -0.000000905 -0.000000388 23 6 -0.000000386 -0.000000982 -0.000000543 24 6 -0.000000354 -0.000000831 -0.000000569 25 6 -0.000000352 -0.000000552 -0.000000402 26 6 0.000000125 0.000000476 0.000000161 27 6 -0.000000008 0.000000494 0.000000191 28 6 0.000000118 0.000000675 0.000000157 29 6 0.000000216 0.000000861 0.000000339 30 6 0.000000223 0.000000893 0.000000396 31 6 0.000000349 0.000000608 0.000000284 32 1 0.000000352 -0.000000541 0.000000508 33 1 0.000000434 0.000000273 0.000000545 34 1 -0.000000031 -0.000000028 -0.000000086 35 1 0.000000065 0.000000518 0.000000113 36 1 -0.000000170 -0.000000182 -0.000000242 37 1 -0.000000177 -0.000000626 -0.000000263 38 1 -0.000000277 -0.000001064 -0.000000461 39 1 -0.000000419 -0.000000882 -0.000000589 40 1 -0.000000299 -0.000000442 -0.000000419 41 1 0.000000010 0.000000300 0.000000017 42 1 0.000000247 0.000001027 0.000000369 43 1 0.000000327 0.000001051 0.000000483 44 1 0.000000316 0.000000241 0.000000425 45 1 0.000000185 -0.000000029 0.000000221 46 1 -0.000000245 0.000000398 -0.000000315 47 1 -0.000000249 0.000000613 -0.000000307 48 1 -0.000000158 0.000000706 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000057 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 78 DE= 1.23D-11 DEPred=-3.53D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00265 0.00308 0.00384 0.00790 Eigenvalues --- 0.00869 0.01012 0.01110 0.01552 0.01660 Eigenvalues --- 0.01827 0.01930 0.02005 0.02112 0.02126 Eigenvalues --- 0.02176 0.02191 0.02213 0.02224 0.02233 Eigenvalues --- 0.02237 0.02248 0.02259 0.02263 0.02274 Eigenvalues --- 0.02293 0.02300 0.02321 0.02348 0.02430 Eigenvalues --- 0.02514 0.02697 0.03056 0.03314 0.04455 Eigenvalues --- 0.04804 0.04947 0.05135 0.05446 0.05533 Eigenvalues --- 0.05615 0.05971 0.06670 0.06951 0.07185 Eigenvalues --- 0.07385 0.08468 0.08695 0.09554 0.12601 Eigenvalues --- 0.15140 0.15547 0.15690 0.15880 0.15952 Eigenvalues --- 0.15988 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16018 0.16062 0.16167 0.17345 0.17951 Eigenvalues --- 0.19044 0.19240 0.21025 0.21949 0.22115 Eigenvalues --- 0.22754 0.23089 0.23144 0.23468 0.23701 Eigenvalues --- 0.24138 0.24391 0.24805 0.24945 0.24990 Eigenvalues --- 0.25076 0.25606 0.25775 0.26194 0.26812 Eigenvalues --- 0.28674 0.29575 0.29759 0.30180 0.31079 Eigenvalues --- 0.33203 0.33803 0.34093 0.34517 0.34701 Eigenvalues --- 0.34754 0.34963 0.35037 0.35468 0.35506 Eigenvalues --- 0.35543 0.35571 0.35598 0.35610 0.35622 Eigenvalues --- 0.35948 0.36075 0.36292 0.36370 0.36729 Eigenvalues --- 0.38371 0.40386 0.41124 0.42722 0.43222 Eigenvalues --- 0.43306 0.43868 0.46110 0.46208 0.46609 Eigenvalues --- 0.47144 0.47325 0.47577 0.47897 0.48197 Eigenvalues --- 0.48533 0.49144 0.50600 0.51093 0.51765 Eigenvalues --- 0.52642 0.53658 0.53978 0.55808 0.59993 Eigenvalues --- 0.64251 0.67206 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-7.28546095D-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: 0.55953 0.44047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 -0.00000 0.00000 0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 -0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 -0.00000 0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 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0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.087962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927019 6.670891 2 9 0 -1.997750 10.815098 2.821755 3 9 0 2.359736 9.388036 -0.061919 4 8 0 1.085626 8.421231 4.461231 5 7 0 1.126779 11.192982 5.092102 6 7 0 2.133692 10.914643 5.950863 7 7 0 2.715825 12.606100 4.574896 8 7 0 -0.490484 7.381934 6.489620 9 7 0 3.766026 4.254079 11.994214 10 6 0 3.058716 11.785218 5.601488 11 6 0 1.495586 12.200631 4.282502 12 6 0 -0.102803 10.427992 5.112373 13 6 0 -0.055572 9.191725 4.175586 14 6 0 -1.349481 8.336414 4.371342 15 6 0 -1.363218 7.113829 3.443058 16 6 0 -1.475574 7.878473 5.801368 17 6 0 -2.192676 7.231313 8.033136 18 6 0 -0.873237 7.015046 7.765431 19 6 0 2.983999 4.723207 11.281817 20 6 0 0.122011 6.432873 8.683172 21 6 0 -0.114160 6.374100 10.060770 22 6 0 0.817827 5.812368 10.915238 23 6 0 2.013694 5.303867 10.399545 24 6 0 2.264844 5.364916 9.026427 25 6 0 1.323783 5.925818 8.179840 26 6 0 0.065315 9.651160 2.725981 27 6 0 1.174696 9.300933 1.960736 28 6 0 1.276525 9.742007 0.653129 29 6 0 0.310458 10.530606 0.055141 30 6 0 -0.801523 10.887487 0.807241 31 6 0 -0.900503 10.445495 2.113009 32 1 0 4.012353 11.835281 6.107963 33 1 0 0.851205 12.602858 3.514228 34 1 0 0.925573 7.985644 5.320490 35 1 0 -2.207846 8.969393 4.137414 36 1 0 -2.742834 7.006209 8.933922 37 1 0 -1.027348 6.785472 10.475280 38 1 0 0.628387 5.772773 11.981486 39 1 0 3.192732 4.971115 8.628307 40 1 0 1.513379 5.968252 7.114588 41 1 0 1.952440 8.686504 2.392886 42 1 0 0.429437 10.854615 -0.971497 43 1 0 -1.592425 11.502730 0.395405 44 1 0 -0.928563 11.082702 4.834578 45 1 0 -0.245195 10.104481 6.142790 46 1 0 -0.478094 6.499642 3.616352 47 1 0 -2.251517 6.506136 3.627331 48 1 0 -1.372645 7.422599 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476900 3.880715 5.598388 2.842938 0.000000 6 N 5.963133 5.183632 6.207670 3.087806 1.352338 7 N 7.660952 5.338444 5.655332 4.492616 2.188486 8 N 2.551573 5.245160 7.420975 2.771034 4.369518 9 N 9.342946 12.664995 13.178980 9.016404 10.136723 10 C 7.242501 5.851145 6.189445 4.063210 2.083890 11 C 6.630853 4.031982 5.247041 3.805768 1.344183 12 C 4.116101 2.997934 5.823994 2.421454 1.448273 13 C 4.044524 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699060 3.806316 5.596183 2.956825 5.055584 16 C 1.735330 4.215985 7.167043 2.941139 4.273321 17 C 1.718774 6.327717 9.534454 4.992162 5.946704 18 C 2.540405 6.335997 8.794919 4.090506 5.348075 19 C 8.188604 11.554289 12.281313 7.987465 9.144388 20 C 3.985330 7.619284 9.498264 4.765177 6.046816 21 C 4.700653 8.699064 10.847710 6.081536 7.032014 22 C 6.073184 9.922664 11.647354 6.966498 7.934443 23 C 6.759169 10.192558 11.235764 6.770734 7.977296 24 C 6.291675 9.293661 9.939443 5.618953 7.123234 25 C 4.977413 7.977889 8.999263 4.484625 6.108679 26 C 5.271427 2.370688 3.620220 2.358994 3.017027 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589225 4.071283 1.345338 4.035162 4.672498 29 C 7.832705 3.614266 2.349193 4.946107 5.145493 30 C 6.919359 2.344028 3.605184 4.795351 4.708684 31 C 5.605979 1.357526 4.059273 3.681915 3.680163 32 H 8.027218 6.925408 6.840146 4.788861 3.125870 33 H 6.817606 3.433970 5.039799 4.293923 2.133865 34 H 4.129603 4.774443 5.744028 0.976566 3.221749 35 H 2.845340 2.276341 6.218719 3.354444 4.120133 36 H 2.454348 7.240260 10.612939 6.055111 6.874777 37 H 4.424467 8.703793 11.370059 6.580970 7.283201 38 H 6.770436 10.780646 12.692963 7.986091 8.780130 39 H 7.115402 9.737006 9.783818 5.805835 7.448795 40 H 4.918652 7.365349 7.994592 3.638734 5.615845 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864406 4.503506 2.589255 5.988862 6.112938 43 H 7.354131 2.554271 4.505625 5.761816 5.435896 44 H 4.186246 2.294826 6.136814 3.358537 2.074345 45 H 3.532783 3.821740 6.767375 2.726180 2.042325 46 H 4.196417 4.643695 5.470446 2.617546 5.175026 47 H 3.436255 4.390957 6.571115 3.936941 5.960282 48 H 4.593229 3.475728 4.882338 3.362091 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433576 6.421721 0.000000 9 N 9.140554 11.220760 7.629017 0.000000 10 C 1.317434 1.358423 5.724903 9.903802 0.000000 11 C 2.200994 1.318668 5.660008 11.303676 2.087024 12 C 2.437582 3.602458 3.365349 10.022214 3.475126 13 C 3.303472 4.415659 2.969722 10.005793 4.296300 14 C 4.612445 5.899014 2.477097 10.046992 5.730594 15 C 5.741398 6.934313 3.180423 10.373504 6.784851 16 C 4.718843 6.436033 1.300248 8.886053 5.988522 17 C 6.051466 8.058607 2.302734 7.749851 7.363972 18 C 5.247965 7.370262 1.381593 6.857718 6.549614 19 C 8.214376 10.353488 6.488914 1.157220 9.063317 20 C 5.621267 7.855860 2.467293 5.384142 6.838758 21 C 6.523857 8.771628 3.729673 4.825820 7.696268 22 C 7.239457 9.484574 4.874557 3.504900 8.302558 23 C 7.161423 9.367077 5.086922 2.591465 8.131503 24 C 6.346319 8.512007 4.253890 3.506461 7.319886 25 C 5.523827 7.717485 2.875531 4.827910 6.632530 26 C 4.034159 4.378968 4.429817 11.345655 4.667247 27 C 4.409630 4.486985 5.192897 11.526335 4.793357 28 C 5.493250 5.065064 6.538876 12.842709 5.642444 29 C 6.183138 5.524640 7.208201 13.923980 6.315769 30 C 5.922252 5.433285 6.683942 13.784519 6.220302 31 C 4.914830 4.879235 5.358007 12.559790 5.444241 32 H 2.098004 2.150684 6.344565 9.601211 1.080948 33 H 3.229866 2.145189 6.157203 12.251876 3.146155 34 H 3.230473 5.010941 1.933015 8.156674 4.366466 35 H 5.091320 6.136739 3.316961 10.938493 6.148907 36 H 6.924955 8.953036 3.344976 7.700965 8.222045 37 H 6.892937 9.094262 4.065646 5.629524 8.089947 38 H 8.066796 10.291227 5.831112 3.485881 9.097273 39 H 6.604226 8.657400 4.894089 3.488859 7.457319 40 H 5.119163 7.208116 2.530721 5.641237 6.206016 41 H 4.201983 4.550512 4.944999 10.729445 4.595760 42 H 7.129317 6.249620 8.280945 14.926807 7.140257 43 H 6.715125 6.102998 7.438729 14.689734 6.986859 44 H 3.263700 3.958502 4.077593 10.951239 4.120688 45 H 2.520378 4.181391 2.755489 9.195448 3.746160 46 H 5.635920 6.957640 3.005705 9.656277 6.662365 47 H 6.638056 7.923505 3.472889 10.549281 7.743679 48 H 6.092830 6.951969 4.187344 11.338536 6.995830 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895166 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976451 2.526698 1.506845 2.481720 17 C 7.236343 4.808033 4.826088 3.916754 4.665900 18 C 6.680749 4.390954 4.277090 3.673236 4.351178 19 C 10.349766 8.951812 8.927774 8.921265 9.276826 20 C 7.383742 5.363033 5.287829 4.937675 5.488935 21 C 8.362304 6.396936 6.525169 6.143800 6.775062 22 C 9.233767 7.471598 7.589848 7.341022 7.892036 23 C 9.233201 7.660966 7.624629 7.539663 7.941802 24 C 8.356051 6.823511 6.599958 6.600224 6.884442 25 C 7.388642 5.631524 5.348160 5.240417 5.573908 26 C 3.311832 2.515273 1.525467 2.537207 2.998825 27 C 3.728513 3.582608 2.535950 3.621159 3.663565 28 C 4.389210 4.717837 3.805916 4.764107 4.653952 29 C 4.697243 5.075127 4.347948 5.118542 5.094461 30 C 4.367893 4.385602 3.844190 4.417132 4.637190 31 C 3.678103 3.103678 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222115 6.633791 7.634828 33 H 1.080397 2.862560 3.591027 4.876496 5.919306 34 H 4.378179 2.658182 1.930824 2.489938 3.085997 35 H 4.917047 2.740303 2.164064 1.091867 2.153751 36 H 8.159775 5.769107 5.885544 4.952576 5.662554 37 H 8.604630 6.548550 6.813263 6.306128 7.047892 38 H 10.066964 8.330091 8.549217 8.270340 8.869594 39 H 8.604199 7.280099 6.942028 7.076630 7.227359 40 H 6.845698 5.148804 4.635744 4.618393 4.802842 41 H 4.016025 3.827847 2.732284 3.865169 3.817035 42 H 5.527471 6.121991 5.430737 6.168616 6.057672 43 H 5.013222 5.061998 4.689608 5.088482 5.348193 44 H 2.725995 1.089814 2.184532 2.816710 4.228145 45 H 3.299217 1.089354 2.176918 2.735605 4.181211 46 H 6.069633 4.220290 2.781830 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883325 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027596 2.501118 3.716853 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434246 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764203 10.295910 6.771168 27 C 4.878296 7.245451 6.566109 10.540953 7.384109 28 C 6.127901 8.532494 7.914710 11.877408 8.761556 29 C 6.575929 8.988850 8.556218 12.919441 9.553526 30 C 5.869396 8.216841 7.963501 12.729700 9.095427 31 C 4.530375 6.859196 6.612004 11.484814 7.766190 32 H 6.772567 7.962738 7.060514 8.854822 7.138100 33 H 5.741492 7.651095 7.229805 11.268236 8.081982 34 H 2.451170 4.201302 3.186771 7.100565 3.790044 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820893 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672084 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296226 9.786977 6.927988 42 H 7.639253 10.054214 9.631883 13.937849 10.623510 43 H 6.509479 8.771558 8.658742 13.616884 9.865588 44 H 3.391311 5.163522 5.013860 9.864999 6.126687 45 H 2.566225 3.952365 3.545703 8.111436 4.479854 46 H 2.769555 4.794070 4.199599 8.596578 5.102671 47 H 2.685486 4.465475 4.391187 9.443549 5.585744 48 H 3.436835 5.699227 5.407531 10.257518 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075601 9.032094 7.931295 6.723577 27 C 8.708505 9.616681 9.375177 8.161166 7.077491 28 C 10.088633 10.998334 10.734669 9.499885 8.439011 29 C 10.842945 11.851620 11.714372 10.535082 9.393701 30 C 10.318475 11.425880 11.450526 10.366118 9.137303 31 C 8.964457 10.094442 10.178190 9.144782 7.885516 32 H 7.904258 8.342084 8.066702 7.310051 6.814897 33 H 9.087716 10.044244 10.101200 9.207091 8.159297 34 H 5.113548 6.002994 5.845744 4.732423 3.546453 35 H 6.797441 8.066003 8.394746 7.543185 6.170653 36 H 2.929040 4.246078 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271306 9.065235 8.692098 7.425255 6.442471 42 H 11.919792 12.917801 12.752304 11.552662 10.432634 43 H 11.041168 12.200673 12.309054 11.271460 10.010176 44 H 7.081474 8.234120 8.545213 7.775765 6.546548 45 H 5.411421 6.506037 6.802091 6.089264 4.906372 46 H 6.455907 7.444830 7.324656 6.170917 4.939783 47 H 6.780477 7.938248 8.093229 7.130928 5.817635 48 H 7.837399 8.942071 8.944592 7.837211 6.554281 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638023 5.628028 6.451493 7.214074 7.222836 33 H 3.154597 3.663426 4.068323 4.068405 3.605799 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036017 4.987787 5.044224 4.092296 36 H 7.308898 8.320945 9.602676 10.028795 9.212815 37 H 8.334130 9.147350 10.513020 11.153253 10.504690 38 H 10.051036 10.637754 12.021089 12.844289 12.372094 39 H 8.156042 8.202213 9.488769 10.616714 10.588985 40 H 5.909363 6.146842 7.486507 8.491048 8.327081 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913694 4.968199 4.034066 45 H 3.460707 4.489025 5.708187 6.127789 5.421317 46 H 3.319656 3.649659 4.729938 5.436240 5.220048 47 H 4.008904 4.725184 5.635939 5.959917 5.408477 48 H 2.672602 3.194830 3.928989 4.239612 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482848 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996802 4.958507 0.000000 35 H 2.825993 7.126517 4.790431 3.490808 0.000000 36 H 7.857972 8.771461 8.579784 5.241506 5.210258 37 H 9.129043 8.364964 9.264297 5.641469 6.806734 38 H 11.025365 9.094147 10.880909 7.025239 8.932641 39 H 9.443120 7.358036 9.480510 5.016876 8.082115 40 H 7.133605 6.456020 7.577537 2.763001 5.631867 41 H 3.363282 5.287707 4.219948 3.180649 4.520108 42 H 3.383830 7.994858 4.832802 6.932983 6.050645 43 H 2.132291 8.009834 4.112015 6.554897 4.560611 44 H 2.795309 5.157570 2.687336 3.642211 2.566842 45 H 4.096931 4.596042 3.788578 2.556628 3.026872 46 H 4.243610 7.405490 6.247137 2.661309 3.059937 47 H 4.431360 8.590075 6.841761 3.892253 2.515894 48 H 3.072648 7.889566 5.747174 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456762 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950568 2.471003 0.000000 41 H 8.225214 8.821460 10.108620 7.363621 5.465907 42 H 11.090125 12.235557 13.915620 11.593430 9.509798 43 H 9.718457 11.143416 13.114941 11.547311 9.242504 44 H 6.059208 7.091789 9.038681 8.290292 6.108938 45 H 4.860855 5.513444 7.322378 6.659474 4.598409 46 H 5.801914 6.886818 8.469245 6.397738 4.060295 47 H 5.352699 6.962114 8.866994 7.550225 5.159915 48 H 6.692477 8.111260 9.929695 8.104838 5.718830 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967135 4.508147 0.000000 45 H 4.571875 7.185465 6.066511 1.770685 0.000000 46 H 3.490949 6.390443 6.053686 4.763553 4.408173 47 H 4.893987 6.873572 5.987127 4.914530 4.827105 48 H 3.557198 5.135110 4.549723 4.420181 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778681104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 0.000004 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3028 2557. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000177 -0.000000076 2 9 0.000000268 0.000000719 0.000000390 3 9 0.000000075 0.000000632 0.000000121 4 8 -0.000000020 0.000000054 -0.000000043 5 7 0.000000331 0.000000006 0.000000450 6 7 0.000000355 -0.000000399 0.000000287 7 7 0.000000452 -0.000000113 0.000000705 8 7 -0.000000116 0.000000001 -0.000000237 9 7 -0.000000397 -0.000001511 -0.000000623 10 6 0.000000409 -0.000000345 0.000000498 11 6 0.000000397 0.000000071 0.000000574 12 6 0.000000219 0.000000133 0.000000301 13 6 0.000000062 0.000000226 0.000000113 14 6 -0.000000029 0.000000398 -0.000000017 15 6 -0.000000201 0.000000526 -0.000000216 16 6 -0.000000074 0.000000155 -0.000000114 17 6 -0.000000177 -0.000000111 -0.000000200 18 6 -0.000000213 -0.000000240 -0.000000176 19 6 -0.000000716 -0.000001085 -0.000000898 20 6 -0.000000228 -0.000000489 -0.000000360 21 6 -0.000000225 -0.000000739 -0.000000261 22 6 -0.000000162 -0.000001032 -0.000000496 23 6 -0.000000276 -0.000001042 -0.000000466 24 6 -0.000000354 -0.000000793 -0.000000321 25 6 -0.000000233 -0.000000552 -0.000000410 26 6 0.000000127 0.000000477 0.000000181 27 6 0.000000063 0.000000454 0.000000127 28 6 0.000000110 0.000000662 0.000000187 29 6 0.000000220 0.000000870 0.000000326 30 6 0.000000258 0.000000895 0.000000391 31 6 0.000000213 0.000000679 0.000000308 32 1 0.000000413 -0.000000565 0.000000506 33 1 0.000000477 0.000000268 0.000000687 34 1 -0.000000054 -0.000000043 -0.000000078 35 1 0.000000059 0.000000525 0.000000095 36 1 -0.000000168 -0.000000190 -0.000000229 37 1 -0.000000213 -0.000000672 -0.000000278 38 1 -0.000000324 -0.000001109 -0.000000486 39 1 -0.000000428 -0.000000801 -0.000000590 40 1 -0.000000285 -0.000000374 -0.000000436 41 1 -0.000000002 0.000000288 0.000000014 42 1 0.000000246 0.000001023 0.000000373 43 1 0.000000337 0.000001055 0.000000494 44 1 0.000000310 0.000000250 0.000000420 45 1 0.000000190 -0.000000040 0.000000260 46 1 -0.000000251 0.000000395 -0.000000319 47 1 -0.000000251 0.000000607 -0.000000311 48 1 -0.000000153 0.000000702 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000069 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 79 DE= -5.00D-12 DEPred=-2.09D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00261 0.00306 0.00379 0.00662 0.00797 Eigenvalues --- 0.00936 0.01035 0.01044 0.01585 0.01659 Eigenvalues --- 0.01827 0.01941 0.02046 0.02112 0.02127 Eigenvalues --- 0.02176 0.02192 0.02212 0.02225 0.02233 Eigenvalues --- 0.02238 0.02250 0.02261 0.02264 0.02274 Eigenvalues --- 0.02294 0.02300 0.02344 0.02373 0.02443 Eigenvalues --- 0.02519 0.02702 0.03061 0.03312 0.04469 Eigenvalues --- 0.04830 0.05074 0.05138 0.05447 0.05518 Eigenvalues --- 0.05619 0.05851 0.06170 0.06675 0.07031 Eigenvalues --- 0.07478 0.08473 0.08728 0.09561 0.12591 Eigenvalues --- 0.15105 0.15532 0.15793 0.15877 0.15956 Eigenvalues --- 0.15987 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16018 0.16064 0.16193 0.17374 0.18073 Eigenvalues --- 0.19050 0.19254 0.20986 0.21974 0.22105 Eigenvalues --- 0.22820 0.23116 0.23266 0.23513 0.23705 Eigenvalues --- 0.24145 0.24391 0.24821 0.24938 0.24995 Eigenvalues --- 0.25096 0.25590 0.25758 0.26181 0.26813 Eigenvalues --- 0.28706 0.29590 0.29827 0.30197 0.31409 Eigenvalues --- 0.33234 0.33752 0.34113 0.34555 0.34711 Eigenvalues --- 0.34799 0.34971 0.35036 0.35382 0.35492 Eigenvalues --- 0.35537 0.35570 0.35596 0.35614 0.35621 Eigenvalues --- 0.35940 0.36052 0.36250 0.36390 0.36483 Eigenvalues --- 0.38392 0.40221 0.41092 0.42743 0.43173 Eigenvalues --- 0.43376 0.43822 0.46099 0.46139 0.46611 Eigenvalues --- 0.47151 0.47320 0.47672 0.47997 0.48236 Eigenvalues --- 0.48554 0.49145 0.50376 0.51138 0.51803 Eigenvalues --- 0.52656 0.53559 0.53982 0.55770 0.60028 Eigenvalues --- 0.64240 0.67377 1.30146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.15459377D-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= 2.60952981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 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-0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 -0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 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-0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.739546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976564 7.926994 6.670882 2 9 0 -1.997741 10.815114 2.821768 3 9 0 2.359721 9.388022 -0.061929 4 8 0 1.085623 8.421218 4.461223 5 7 0 1.126795 11.192972 5.092099 6 7 0 2.133718 10.914620 5.950844 7 7 0 2.715838 12.606091 4.574888 8 7 0 -0.490486 7.381940 6.489623 9 7 0 3.766030 4.254114 11.994230 10 6 0 3.058740 11.785197 5.601466 11 6 0 1.495594 12.200628 4.282505 12 6 0 -0.102789 10.427985 5.112377 13 6 0 -0.055570 9.191721 4.175586 14 6 0 -1.349485 8.336419 4.371344 15 6 0 -1.363235 7.113837 3.443054 16 6 0 -1.475577 7.878471 5.801368 17 6 0 -2.192685 7.231288 8.033127 18 6 0 -0.873242 7.015039 7.765429 19 6 0 2.984001 4.723234 11.281829 20 6 0 0.122008 6.432874 8.683174 21 6 0 -0.114184 6.374065 10.060767 22 6 0 0.817805 5.812340 10.915238 23 6 0 2.013695 5.303885 10.399554 24 6 0 2.264865 5.364970 9.026441 25 6 0 1.323803 5.925864 8.179851 26 6 0 0.065314 9.651159 2.725982 27 6 0 1.174689 9.300925 1.960731 28 6 0 1.276516 9.742001 0.653124 29 6 0 0.310453 10.530609 0.055142 30 6 0 -0.801521 10.887498 0.807248 31 6 0 -0.900500 10.445504 2.113016 32 1 0 4.012384 11.835251 6.107930 33 1 0 0.851205 12.602866 3.514244 34 1 0 0.925572 7.985636 5.320487 35 1 0 -2.207846 8.969405 4.137422 36 1 0 -2.742847 7.006174 8.933909 37 1 0 -1.027391 6.785400 10.475271 38 1 0 0.628349 5.772717 11.981482 39 1 0 3.192772 4.971205 8.628328 40 1 0 1.513415 5.968325 7.114603 41 1 0 1.952429 8.686488 2.392876 42 1 0 0.429430 10.854620 -0.971496 43 1 0 -1.592420 11.502749 0.395418 44 1 0 -0.928548 11.082699 4.834590 45 1 0 -0.245175 10.104471 6.142793 46 1 0 -0.478115 6.499644 3.616342 47 1 0 -2.251537 6.506150 3.627329 48 1 0 -1.372665 7.422611 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910704 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650614 4.233874 4.797597 0.000000 5 N 5.476926 3.880709 5.598388 2.842942 0.000000 6 N 5.963166 5.183625 6.207658 3.087803 1.352338 7 N 7.660978 5.338432 5.655339 4.492626 2.188486 8 N 2.551573 5.245157 7.420975 2.771033 4.369512 9 N 9.342947 12.664985 13.178987 9.016403 10.136702 10 C 7.242532 5.851135 6.189436 4.063213 2.083890 11 C 6.630874 4.031971 5.247054 3.805780 1.344183 12 C 4.116123 2.997933 5.823995 2.421454 1.448273 13 C 4.044532 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994220 5.875201 2.438241 3.848551 15 C 3.699044 3.806316 5.596179 2.956826 5.055584 16 C 1.735330 4.215987 7.167042 2.941140 4.273326 17 C 1.718774 6.327723 9.534455 4.992167 5.946724 18 C 2.540405 6.335997 8.794921 4.090510 5.348081 19 C 8.188605 11.554280 12.281320 7.987464 9.144369 20 C 3.985330 7.619281 9.498267 4.765179 6.046813 21 C 4.700652 8.699070 10.847724 6.081551 7.032038 22 C 6.073183 9.922666 11.647368 6.966511 7.934458 23 C 6.759170 10.192552 11.235770 6.770735 7.977281 24 C 6.291677 9.293646 9.939438 5.618939 7.123192 25 C 4.977415 7.977874 8.999255 4.484608 6.108638 26 C 5.271433 2.370688 3.620220 2.358994 3.017024 27 C 6.426983 3.619180 2.345856 2.652221 3.658906 28 C 7.589226 4.071283 1.345338 4.035161 4.672497 29 C 7.832707 3.614266 2.349193 4.946106 5.145490 30 C 6.919364 2.344028 3.605184 4.795351 4.708679 31 C 5.605985 1.357526 4.059273 3.681915 3.680158 32 H 8.027252 6.925398 6.840131 4.788862 3.125870 33 H 6.817621 3.433959 5.039827 4.293938 2.133864 34 H 4.129609 4.774443 5.744029 0.976566 3.221747 35 H 2.845341 2.276342 6.218718 3.354444 4.120132 36 H 2.454348 7.240268 10.612940 6.055117 6.874802 37 H 4.424465 8.703809 11.370081 6.580995 7.283252 38 H 6.770434 10.780653 12.692984 7.986110 8.780161 39 H 7.115405 9.736983 9.783804 5.805810 7.448729 40 H 4.918657 7.365326 7.994572 3.638697 5.615776 41 H 6.570627 4.507643 2.585363 2.258270 3.774909 42 H 8.864408 4.503506 2.589255 5.988862 6.112935 43 H 7.354137 2.554271 4.505625 5.761816 5.435890 44 H 4.186265 2.294826 6.136819 3.358538 2.074345 45 H 3.532813 3.821742 6.767375 2.726177 2.042326 46 H 4.196402 4.643694 5.470440 2.617546 5.175028 47 H 3.436230 4.390958 6.571111 3.936941 5.960283 48 H 4.593215 3.475728 4.882335 3.362092 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433572 6.421719 0.000000 9 N 9.140531 11.220743 7.629018 0.000000 10 C 1.317434 1.358423 5.724901 9.903782 0.000000 11 C 2.200994 1.318668 5.660004 11.303658 2.087024 12 C 2.437582 3.602458 3.365339 10.022193 3.475126 13 C 3.303469 4.415662 2.969718 10.005788 4.296299 14 C 4.612445 5.899016 2.477098 10.046995 5.730595 15 C 5.741397 6.934316 3.180433 10.373524 6.784851 16 C 4.718851 6.436039 1.300248 8.886054 5.988530 17 C 6.051496 8.058631 2.302734 7.749851 7.364002 18 C 5.247977 7.370272 1.381593 6.857719 6.549628 19 C 8.214356 10.353473 6.488915 1.157220 9.063301 20 C 5.621269 7.855863 2.467294 5.384142 6.838763 21 C 6.523893 8.771662 3.729676 4.825819 7.696308 22 C 7.239482 9.484599 4.874560 3.504900 8.302588 23 C 7.161409 9.367067 5.086923 2.591465 8.131492 24 C 6.346268 8.511964 4.253889 3.506461 7.319836 25 C 5.523779 7.717445 2.875529 4.827910 6.632485 26 C 4.034150 4.378968 4.429816 11.345652 4.667240 27 C 4.409620 4.486990 5.192896 11.526337 4.793350 28 C 5.493238 5.065066 6.538876 12.842713 5.642434 29 C 6.183126 5.524636 7.208201 13.923980 6.315756 30 C 5.922241 5.433276 6.683941 13.784516 6.220290 31 C 4.914822 4.879227 5.358006 12.559785 5.444230 32 H 2.098004 2.150684 6.344565 9.601191 1.080948 33 H 3.229866 2.145189 6.157198 12.251859 3.146155 34 H 3.230467 5.010945 1.933016 8.156673 4.366465 35 H 5.091320 6.136736 3.316960 10.938491 6.148905 36 H 6.924992 8.953065 3.344976 7.700966 8.222082 37 H 6.893005 9.094324 4.065651 5.629523 8.090019 38 H 8.066840 10.291271 5.831115 3.485880 9.097325 39 H 6.604143 8.657328 4.894087 3.488859 7.457234 40 H 5.119077 7.208045 2.530717 5.641236 6.205934 41 H 4.201973 4.550523 4.944999 10.729450 4.595756 42 H 7.129304 6.249615 8.280944 14.926809 7.140243 43 H 6.715114 6.102985 7.438727 14.689729 6.986845 44 H 3.263702 3.958500 4.077580 10.951214 4.120688 45 H 2.520381 4.181391 2.755475 9.195420 3.746162 46 H 5.635919 6.957646 3.005719 9.656302 6.662367 47 H 6.638056 7.923507 3.472901 10.549304 7.743681 48 H 6.092826 6.951970 4.187353 11.338556 6.995827 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386897 1.551824 0.000000 14 C 4.799425 2.545197 1.563355 0.000000 15 C 5.895170 3.919048 2.562067 1.535127 0.000000 16 C 5.460388 2.976453 2.526699 1.506845 2.481719 17 C 7.236361 4.808047 4.826094 3.916753 4.665893 18 C 6.680755 4.390955 4.277091 3.673237 4.351182 19 C 10.349750 8.951793 8.927769 8.921267 9.276844 20 C 7.383740 5.363025 5.287828 4.937677 5.488945 21 C 8.362329 6.396949 6.525181 6.143805 6.775066 22 C 9.233784 7.471604 7.589856 7.341026 7.892044 23 C 9.233189 7.660949 7.624625 7.539665 7.941818 24 C 8.356012 6.823474 6.599943 6.600225 6.884465 25 C 7.388605 5.631488 5.348143 5.240417 5.573930 26 C 3.311836 2.515273 1.525467 2.537206 2.998824 27 C 3.728524 3.582609 2.535950 3.621157 3.663563 28 C 4.389219 4.717838 3.805916 4.764105 4.653948 29 C 4.697245 5.075128 4.347947 5.118541 5.094458 30 C 4.367889 4.385603 3.844190 4.417131 4.637188 31 C 3.678099 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461634 5.222113 6.633792 7.634828 33 H 1.080397 2.862559 3.591034 4.876498 5.919311 34 H 4.378184 2.658177 1.930824 2.489941 3.086005 35 H 4.917044 2.740302 2.164063 1.091867 2.153751 36 H 8.159797 5.769124 5.885551 4.952576 5.662544 37 H 8.604680 6.548583 6.813285 6.306135 7.047889 38 H 10.066996 8.330107 8.549231 8.270345 8.869598 39 H 8.604136 7.280047 6.942002 7.076629 7.227388 40 H 6.845634 5.148747 4.635712 4.618391 4.802873 41 H 4.016041 3.827849 2.732284 3.865168 3.817032 42 H 5.527474 6.121992 5.430737 6.168615 6.057669 43 H 5.013214 5.061998 4.689608 5.088482 5.348192 44 H 2.725992 1.089814 2.184532 2.816708 4.228143 45 H 3.299216 1.089354 2.176917 2.735606 4.181213 46 H 6.069640 4.220291 2.781829 2.168653 1.091192 47 H 6.848162 4.712035 3.512142 2.171897 1.091935 48 H 5.883327 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027593 2.501118 3.716852 1.398931 22 C 5.973288 4.402616 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933515 3.763056 2.452704 2.418696 25 C 4.160094 3.753845 2.486977 3.718178 1.398108 26 C 3.869724 6.254609 5.764204 10.295907 6.771168 27 C 4.878296 7.245454 6.566111 10.540955 7.384111 28 C 6.127901 8.532495 7.914712 11.877411 8.761559 29 C 6.575929 8.988852 8.556219 12.919441 9.553527 30 C 5.869397 8.216845 7.963502 12.729697 9.095427 31 C 4.530376 6.859201 6.612005 11.484810 7.766189 32 H 6.772577 7.962772 7.060530 8.854806 7.138108 33 H 5.741494 7.651106 7.229807 11.268221 8.081978 34 H 2.451173 4.201308 3.186775 7.100563 3.790047 35 H 2.120158 4.265888 4.331645 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820897 2.742407 2.723920 4.581957 2.158009 38 H 6.859630 5.067067 4.644700 2.672083 3.401621 39 H 6.183638 5.870723 4.631880 2.673226 3.401334 40 H 3.782502 4.021684 2.686134 4.591148 2.147611 41 H 4.901217 7.149267 6.296228 9.786982 6.927992 42 H 7.639253 10.054216 9.631884 13.937851 10.623511 43 H 6.509480 8.771562 8.658743 13.616879 9.865587 44 H 3.391309 5.163531 5.013855 9.864975 6.126675 45 H 2.566229 3.952383 3.545702 8.111410 4.479842 46 H 2.769555 4.794064 4.199605 8.596602 5.102685 47 H 2.685484 4.465462 4.391189 9.443571 5.585755 48 H 3.436834 5.699220 5.407534 10.257536 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035586 9.075610 9.032092 7.931282 6.723564 27 C 8.708518 9.616693 9.375179 8.161157 7.077480 28 C 10.088646 10.998346 10.734672 9.499877 8.439002 29 C 10.842956 11.851630 11.714372 10.535073 9.393692 30 C 10.318485 11.425887 11.450524 10.366107 9.137291 31 C 8.964466 10.094448 10.178187 9.144769 7.885503 32 H 7.904305 8.342122 8.066693 7.309998 6.814850 33 H 9.087734 10.044255 10.101188 9.207057 8.159265 34 H 5.113562 6.003005 5.845744 4.732409 3.546437 35 H 6.797442 8.066003 8.394745 7.543182 6.170649 36 H 2.929034 4.246074 5.260285 5.270606 4.274730 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271321 9.065250 8.692102 7.425247 6.442460 42 H 11.919803 12.917811 12.752306 11.552654 10.432626 43 H 11.041176 12.200678 12.309050 11.271448 10.010165 44 H 7.081480 8.234119 8.545192 7.775727 6.546511 45 H 5.411433 6.506039 6.802068 6.089220 4.906328 46 H 6.455914 7.444842 7.324678 6.170948 4.939812 47 H 6.780476 7.938253 8.093249 7.130961 5.817667 48 H 7.837404 8.942080 8.944609 7.837234 6.554301 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638013 5.628017 6.451479 7.214057 7.222821 33 H 3.154609 3.663449 4.068347 4.068420 3.605803 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036016 4.987786 5.044224 4.092296 36 H 7.308903 8.320948 9.602677 10.028797 9.212819 37 H 8.334151 9.147372 10.513042 11.153273 10.504708 38 H 10.051050 10.637772 12.021108 12.844305 12.372107 39 H 8.156020 8.202194 9.488752 10.616697 10.588966 40 H 5.909337 6.146817 7.486486 8.491027 8.327060 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982134 4.913699 4.968204 4.034070 45 H 3.460707 4.489025 5.708187 6.127790 5.421318 46 H 3.319654 3.649655 4.729933 5.436236 5.220045 47 H 4.008903 4.725181 5.635936 5.959914 5.408476 48 H 2.672601 3.194829 3.928986 4.239609 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482836 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996800 4.958514 0.000000 35 H 2.825993 7.126516 4.790426 3.490810 0.000000 36 H 7.857977 8.771504 8.579798 5.241513 5.210258 37 H 9.129062 8.365046 9.264337 5.641492 6.806738 38 H 11.025377 9.094209 10.880934 7.025256 8.932642 39 H 9.443099 7.357942 9.480456 5.016852 8.082110 40 H 7.133582 6.455932 7.577483 2.762962 5.631862 41 H 3.363282 5.287698 4.219974 3.180650 4.520107 42 H 3.383830 7.994840 4.832817 6.932984 6.050644 43 H 2.132291 8.009818 4.112011 6.554897 4.560611 44 H 2.795312 5.157571 2.687330 3.642206 2.566838 45 H 4.096933 4.596045 3.788575 2.556619 3.026874 46 H 4.243608 7.405491 6.247146 2.661319 3.059937 47 H 4.431360 8.590076 6.841764 3.892260 2.515895 48 H 3.072646 7.889562 5.747181 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316749 0.000000 38 H 4.708936 2.456761 0.000000 39 H 6.282200 4.950987 4.296781 0.000000 40 H 4.743708 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821484 10.108641 7.363603 5.465881 42 H 11.090127 12.235577 13.915636 11.593414 9.509779 43 H 9.718461 11.143432 13.114952 11.547292 9.242484 44 H 6.059220 7.091815 9.038690 8.290241 6.108885 45 H 4.860877 5.513480 7.322392 6.659413 4.598343 46 H 5.801905 6.886819 8.469254 6.397776 4.060335 47 H 5.352682 6.962100 8.866992 7.550268 5.159962 48 H 6.692467 8.111259 9.929701 8.104866 5.718858 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967140 4.508150 0.000000 45 H 4.571873 7.185466 6.066513 1.770685 0.000000 46 H 3.490945 6.390439 6.053684 4.763551 4.408174 47 H 4.893984 6.873569 5.987126 4.914527 4.827107 48 H 3.557197 5.135106 4.549721 4.420179 4.743275 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777910498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 -0.000012 0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2385 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3494 3345. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000202 -0.000000089 2 9 0.000000240 0.000000702 0.000000386 3 9 0.000000079 0.000000651 0.000000123 4 8 -0.000000058 0.000000057 -0.000000007 5 7 0.000000328 -0.000000122 0.000000447 6 7 0.000000249 -0.000000230 0.000000353 7 7 0.000000562 -0.000000152 0.000000543 8 7 -0.000000109 -0.000000124 -0.000000118 9 7 -0.000000490 -0.000001464 -0.000000721 10 6 0.000000341 -0.000000365 0.000000610 11 6 0.000000422 0.000000045 0.000000615 12 6 0.000000238 0.000000096 0.000000328 13 6 0.000000159 0.000000329 0.000000123 14 6 -0.000000048 0.000000332 -0.000000011 15 6 -0.000000155 0.000000544 -0.000000219 16 6 -0.000000183 0.000000219 -0.000000142 17 6 -0.000000120 -0.000000108 -0.000000197 18 6 -0.000000163 -0.000000223 -0.000000215 19 6 -0.000000330 -0.000001306 -0.000000545 20 6 -0.000000242 -0.000000485 -0.000000332 21 6 -0.000000242 -0.000000645 -0.000000388 22 6 -0.000000319 -0.000000911 -0.000000398 23 6 -0.000000402 -0.000000984 -0.000000515 24 6 -0.000000371 -0.000000813 -0.000000627 25 6 -0.000000314 -0.000000582 -0.000000433 26 6 0.000000106 0.000000474 0.000000182 27 6 0.000000056 0.000000481 0.000000109 28 6 0.000000136 0.000000644 0.000000220 29 6 0.000000191 0.000000881 0.000000313 30 6 0.000000254 0.000000888 0.000000375 31 6 0.000000272 0.000000651 0.000000341 32 1 0.000000400 -0.000000531 0.000000511 33 1 0.000000485 0.000000239 0.000000623 34 1 -0.000000066 -0.000000028 -0.000000125 35 1 0.000000041 0.000000513 0.000000077 36 1 -0.000000152 -0.000000193 -0.000000222 37 1 -0.000000171 -0.000000619 -0.000000273 38 1 -0.000000280 -0.000001064 -0.000000436 39 1 -0.000000411 -0.000000886 -0.000000588 40 1 -0.000000317 -0.000000426 -0.000000412 41 1 0.000000004 0.000000309 0.000000015 42 1 0.000000247 0.000001026 0.000000372 43 1 0.000000325 0.000001047 0.000000490 44 1 0.000000319 0.000000239 0.000000409 45 1 0.000000184 -0.000000007 0.000000244 46 1 -0.000000262 0.000000397 -0.000000327 47 1 -0.000000258 0.000000606 -0.000000309 48 1 -0.000000151 0.000000699 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001464 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000046 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 80 DE= -2.23D-11 DEPred=-2.74D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00261 0.00300 0.00361 0.00388 0.00791 Eigenvalues --- 0.00869 0.01015 0.01082 0.01552 0.01657 Eigenvalues --- 0.01827 0.01929 0.01995 0.02113 0.02126 Eigenvalues --- 0.02176 0.02191 0.02213 0.02225 0.02233 Eigenvalues --- 0.02237 0.02248 0.02259 0.02263 0.02274 Eigenvalues --- 0.02293 0.02300 0.02324 0.02349 0.02436 Eigenvalues --- 0.02514 0.02700 0.03057 0.03317 0.04472 Eigenvalues --- 0.04815 0.04967 0.05138 0.05451 0.05534 Eigenvalues --- 0.05613 0.05968 0.06671 0.06961 0.07265 Eigenvalues --- 0.07414 0.08473 0.08698 0.09535 0.12539 Eigenvalues --- 0.15145 0.15554 0.15716 0.15882 0.15954 Eigenvalues --- 0.15984 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16018 0.16064 0.16176 0.17365 0.18011 Eigenvalues --- 0.19030 0.19196 0.20934 0.21946 0.22091 Eigenvalues --- 0.22780 0.23108 0.23163 0.23441 0.23697 Eigenvalues --- 0.24137 0.24387 0.24771 0.24945 0.24992 Eigenvalues --- 0.25083 0.25630 0.25764 0.26229 0.26766 Eigenvalues --- 0.28695 0.29572 0.29806 0.30215 0.31261 Eigenvalues --- 0.33249 0.33828 0.34016 0.34534 0.34703 Eigenvalues --- 0.34766 0.34950 0.35032 0.35478 0.35494 Eigenvalues --- 0.35541 0.35571 0.35601 0.35611 0.35619 Eigenvalues --- 0.35947 0.36066 0.36295 0.36360 0.36625 Eigenvalues --- 0.38384 0.40339 0.41122 0.42721 0.43214 Eigenvalues --- 0.43264 0.43741 0.46094 0.46173 0.46622 Eigenvalues --- 0.47190 0.47324 0.47710 0.48016 0.48226 Eigenvalues --- 0.48529 0.49011 0.50574 0.51051 0.51723 Eigenvalues --- 0.52698 0.53686 0.53984 0.55814 0.60037 Eigenvalues --- 0.64106 0.67194 1.30156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.79288629D-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= 2.61206854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11363 0.00000 0.00000 0.00001 0.00001 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 -0.00000 0.00000 0.00001 0.00001 1.25575 D6 -0.85316 0.00000 0.00000 0.00001 0.00001 -0.85314 D7 -2.95112 -0.00000 0.00000 0.00001 0.00001 -2.95111 D8 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03544 -0.00000 0.00000 -0.00000 -0.00000 0.03544 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.57261 -0.00000 0.00000 -0.00002 -0.00002 2.57259 D16 0.53221 -0.00000 0.00000 -0.00002 -0.00002 0.53219 D17 1.54115 -0.00000 0.00000 -0.00002 -0.00002 1.54113 D18 -0.60138 -0.00000 0.00000 -0.00002 -0.00002 -0.60140 D19 -2.64178 -0.00000 0.00000 -0.00002 -0.00002 -2.64180 D20 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D25 3.13497 -0.00000 0.00000 0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D27 -3.12026 -0.00000 0.00000 -0.00001 -0.00001 -3.12027 D28 0.01270 -0.00000 0.00000 0.00000 0.00000 0.01270 D29 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D30 0.91734 -0.00000 0.00000 -0.00001 -0.00001 0.91733 D31 3.03352 -0.00000 0.00000 -0.00001 -0.00001 3.03351 D32 -1.13130 -0.00000 0.00000 -0.00001 -0.00001 -1.13131 D33 3.04472 -0.00000 0.00000 -0.00001 -0.00001 3.04471 D34 -1.12228 -0.00000 0.00000 -0.00001 -0.00001 -1.12229 D35 0.99608 -0.00000 0.00000 -0.00001 -0.00001 0.99607 D36 -1.14795 -0.00000 0.00000 -0.00001 -0.00001 -1.14796 D37 0.96824 -0.00000 0.00000 -0.00001 -0.00001 0.96823 D38 3.08660 -0.00000 0.00000 -0.00001 -0.00001 3.08659 D39 -1.05074 -0.00000 0.00000 -0.00000 -0.00000 -1.05074 D40 1.07910 -0.00000 0.00000 -0.00000 -0.00000 1.07910 D41 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D42 3.12133 -0.00000 0.00000 -0.00000 -0.00000 3.12133 D43 -1.03201 -0.00000 0.00000 -0.00000 -0.00000 -1.03201 D44 1.03325 -0.00000 0.00000 -0.00000 -0.00000 1.03325 D45 1.01147 0.00000 0.00000 0.00000 0.00000 1.01147 D46 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D47 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0.00000 0.00000 0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 -0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14081 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.673737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927019 6.670891 2 9 0 -1.997755 10.815093 2.821749 3 9 0 2.359742 9.388042 -0.061914 4 8 0 1.085625 8.421236 4.461232 5 7 0 1.126773 11.192983 5.092106 6 7 0 2.133676 10.914649 5.950882 7 7 0 2.715830 12.606091 4.574905 8 7 0 -0.490484 7.381934 6.489619 9 7 0 3.766030 4.254078 11.994208 10 6 0 3.058706 11.785218 5.601509 11 6 0 1.495592 12.200623 4.282501 12 6 0 -0.102810 10.427994 5.112371 13 6 0 -0.055575 9.191726 4.175585 14 6 0 -1.349483 8.336413 4.371341 15 6 0 -1.363217 7.113828 3.443056 16 6 0 -1.475575 7.878472 5.801367 17 6 0 -2.192674 7.231314 8.033136 18 6 0 -0.873236 7.015047 7.765430 19 6 0 2.984003 4.723206 11.281811 20 6 0 0.122013 6.432874 8.683170 21 6 0 -0.114149 6.374118 10.060771 22 6 0 0.817840 5.812385 10.915237 23 6 0 2.013697 5.303867 10.399540 24 6 0 2.264837 5.364899 9.026420 25 6 0 1.323777 5.925802 8.179834 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174697 9.300937 1.960738 28 6 0 1.276528 9.742010 0.653131 29 6 0 0.310461 10.530606 0.055140 30 6 0 -0.801523 10.887485 0.807238 31 6 0 -0.900506 10.445493 2.113006 32 1 0 4.012337 11.835283 6.107995 33 1 0 0.851222 12.602844 3.514215 34 1 0 0.925571 7.985648 5.320492 35 1 0 -2.207848 8.969390 4.137413 36 1 0 -2.742831 7.006210 8.933923 37 1 0 -1.027330 6.785504 10.475283 38 1 0 0.628407 5.772804 11.981488 39 1 0 3.192719 4.971084 8.628298 40 1 0 1.513365 5.968223 7.114581 41 1 0 1.952442 8.686509 2.392890 42 1 0 0.429441 10.854615 -0.971498 43 1 0 -1.592426 11.502725 0.395400 44 1 0 -0.928567 11.082706 4.834570 45 1 0 -0.245209 10.104486 6.142787 46 1 0 -0.478092 6.499643 3.616351 47 1 0 -2.251514 6.506133 3.627329 48 1 0 -1.372645 7.422598 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797597 0.000000 5 N 5.476895 3.880722 5.598388 2.842934 0.000000 6 N 5.963120 5.183638 6.207684 3.087811 1.352338 7 N 7.660948 5.338456 5.655327 4.492605 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369514 9 N 9.342946 12.664997 13.178972 9.016402 10.136719 10 C 7.242489 5.851155 6.189456 4.063208 2.083890 11 C 6.630852 4.031993 5.247028 3.805756 1.344183 12 C 4.116099 2.997935 5.823993 2.421454 1.448273 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875204 2.438242 3.848550 15 C 3.699062 3.806314 5.596185 2.956827 5.055583 16 C 1.735330 4.215986 7.167044 2.941138 4.273318 17 C 1.718774 6.327719 9.534454 4.992160 5.946698 18 C 2.540405 6.335998 8.794917 4.090504 5.348069 19 C 8.188604 11.554291 12.281306 7.987462 9.144383 20 C 3.985330 7.619286 9.498260 4.765175 6.046811 21 C 4.700654 8.699061 10.847701 6.081528 7.031996 22 C 6.073185 9.922661 11.647344 6.966491 7.934426 23 C 6.759169 10.192560 11.235758 6.770732 7.977291 24 C 6.291674 9.293668 9.939442 5.618957 7.123242 25 C 4.977412 7.977895 8.999263 4.484630 6.108688 26 C 5.271427 2.370688 3.620220 2.358993 3.017029 27 C 6.426981 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832707 3.614266 2.349193 4.946106 5.145496 30 C 6.919361 2.344028 3.605184 4.795350 4.708689 31 C 5.605980 1.357526 4.059273 3.681915 3.680168 32 H 8.027204 6.925418 6.840164 4.788861 3.125869 33 H 6.817611 3.433982 5.039770 4.293906 2.133864 34 H 4.129601 4.774444 5.744027 0.976566 3.221745 35 H 2.845340 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240262 10.612938 6.055108 6.874770 37 H 4.424469 8.703786 11.370047 6.580957 7.283174 38 H 6.770438 10.780641 12.692950 7.986080 8.780107 39 H 7.115400 9.737015 9.783821 5.805844 7.448812 40 H 4.918650 7.365359 7.994598 3.638749 5.615868 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112942 43 H 7.354134 2.554271 4.505625 5.761816 5.435902 44 H 4.186250 2.294826 6.136808 3.358537 2.074346 45 H 3.532776 3.821737 6.767376 2.726183 2.042325 46 H 4.196419 4.643692 5.470446 2.617547 5.175025 47 H 3.436258 4.390955 6.571118 3.936942 5.960281 48 H 4.593230 3.475725 4.882342 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421713 0.000000 9 N 9.140546 11.220744 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903786 0.000000 11 C 2.200994 1.318668 5.660003 11.303667 2.087024 12 C 2.437581 3.602458 3.365351 10.022218 3.475125 13 C 3.303476 4.415657 2.969722 10.005793 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934310 3.180422 10.373502 6.784851 16 C 4.718836 6.436028 1.300248 8.886053 5.988515 17 C 6.051450 8.058598 2.302734 7.749850 7.363956 18 C 5.247952 7.370252 1.381593 6.857718 6.549600 19 C 8.214367 10.353472 6.488913 1.157220 9.063301 20 C 5.621254 7.855847 2.467293 5.384142 6.838742 21 C 6.523827 8.771601 3.729671 4.825820 7.696235 22 C 7.239430 9.484546 4.874556 3.504900 8.302525 23 C 7.161413 9.367062 5.086922 2.591465 8.131486 24 C 6.346327 8.512006 4.253891 3.506461 7.319887 25 C 5.523836 7.717486 2.875533 4.827909 6.632533 26 C 4.034169 4.378970 4.429817 11.345653 4.667255 27 C 4.409643 4.486981 5.192895 11.526331 4.793366 28 C 5.493264 5.065063 6.538875 12.842704 5.642456 29 C 6.183152 5.524646 7.208201 13.923976 6.315783 30 C 5.922263 5.433295 6.683942 13.784518 6.220316 31 C 4.914840 4.879243 5.358008 12.559790 5.444251 32 H 2.098004 2.150684 6.344554 9.601190 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230473 5.010930 1.933013 8.156672 4.366460 35 H 5.091319 6.136742 3.316961 10.938492 6.148907 36 H 6.924937 8.953027 3.344975 7.700964 8.222028 37 H 6.892895 9.094225 4.065642 5.629524 8.089901 38 H 8.066760 10.291191 5.831110 3.485881 9.097231 39 H 6.604248 8.657410 4.894091 3.488859 7.457334 40 H 5.119191 7.208132 2.530724 5.641237 6.206037 41 H 4.201995 4.550503 4.944997 10.729439 4.595765 42 H 7.129331 6.249626 8.280944 14.926803 7.140271 43 H 6.715135 6.103011 7.438730 14.689734 6.986874 44 H 3.263698 3.958504 4.077599 10.951247 4.120688 45 H 2.520374 4.181391 2.755493 9.195457 3.746158 46 H 5.635924 6.957634 3.005704 9.656274 6.662364 47 H 6.638057 7.923502 3.472888 10.549277 7.743679 48 H 6.092836 6.951969 4.187343 11.338533 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236339 4.808032 4.826087 3.916754 4.665902 18 C 6.680744 4.390955 4.277089 3.673236 4.351178 19 C 10.349757 8.951816 8.927774 8.921264 9.276824 20 C 7.383735 5.363035 5.287828 4.937675 5.488934 21 C 8.362286 6.396929 6.525163 6.143798 6.775063 22 C 9.233749 7.471593 7.589842 7.341020 7.892037 23 C 9.233193 7.660969 7.624628 7.539662 7.941800 24 C 8.356054 6.823524 6.599964 6.600225 6.884438 25 C 7.388647 5.631538 5.348166 5.240418 5.573904 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582607 2.535950 3.621159 3.663567 28 C 4.389202 4.717835 3.805916 4.764108 4.653953 29 C 4.697240 5.075126 4.347947 5.118543 5.094462 30 C 4.367897 4.385602 3.844191 4.417132 4.637189 31 C 3.678107 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222117 6.633791 7.634830 33 H 1.080397 2.862560 3.591018 4.876494 5.919299 34 H 4.378169 2.658184 1.930825 2.489938 3.085998 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159772 5.769106 5.885542 4.952577 5.662556 37 H 8.604603 6.548534 6.813252 6.306124 7.047895 38 H 10.066939 8.330081 8.549209 8.270337 8.869595 39 H 8.604209 7.280118 6.942037 7.076631 7.227353 40 H 6.845714 5.148828 4.635757 4.618396 4.802835 41 H 4.016010 3.827847 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168617 6.057673 43 H 5.013229 5.061997 4.689609 5.088483 5.348193 44 H 2.725998 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069625 4.220291 2.781830 2.168653 1.091192 47 H 6.848158 4.712035 3.512143 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295908 6.771166 27 C 4.878296 7.245450 6.566108 10.540949 7.384106 28 C 6.127901 8.532493 7.914709 11.877403 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216842 7.963502 12.729698 9.095427 31 C 4.530375 6.859197 6.612004 11.484814 7.766190 32 H 6.772559 7.962718 7.060495 8.854800 7.138080 33 H 5.741492 7.651097 7.229803 11.268229 8.081978 34 H 2.451169 4.201299 3.186769 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742417 2.723919 4.581958 2.158009 38 H 6.859626 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509481 8.771560 8.658743 13.616883 9.865588 44 H 3.391316 5.163527 5.013866 9.865006 6.126694 45 H 2.566224 3.952361 3.545705 8.111445 4.479858 46 H 2.769555 4.794072 4.199600 8.596575 5.102670 47 H 2.685486 4.465477 4.391187 9.443546 5.585743 48 H 3.436835 5.699228 5.407531 10.257516 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035568 9.075595 9.032092 7.931298 6.723581 27 C 8.708497 9.616673 9.375173 8.161168 7.077493 28 C 10.088626 10.998326 10.734665 9.499886 8.439013 29 C 10.842939 11.851614 11.714369 10.535083 9.393704 30 C 10.318470 11.425875 11.450525 10.366122 9.137307 31 C 8.964452 10.094437 10.178190 9.144787 7.885521 32 H 7.904217 8.342044 8.066680 7.310051 6.814899 33 H 9.087703 10.044231 10.101194 9.207093 8.159301 34 H 5.113540 6.002987 5.845742 4.732427 3.546459 35 H 6.797439 8.066001 8.394745 7.543187 6.170654 36 H 2.929044 4.246081 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271297 9.065226 8.692093 7.425255 6.442472 42 H 11.919785 12.917794 12.752301 11.552663 10.432637 43 H 11.041164 12.200669 12.309053 11.271464 10.010181 44 H 7.081472 8.234120 8.545221 7.775780 6.546564 45 H 5.411415 6.506034 6.802099 6.089282 4.906391 46 H 6.455909 7.444831 7.324654 6.170912 4.939778 47 H 6.780481 7.938251 8.093227 7.130921 5.817628 48 H 7.837400 8.942071 8.944590 7.837208 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628042 6.451511 7.214092 7.222853 33 H 3.154584 3.663402 4.068299 4.068389 3.605794 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028796 9.212816 37 H 8.334119 9.147338 10.513009 11.153243 10.504681 38 H 10.051027 10.637743 12.021078 12.844280 12.372086 39 H 8.156049 8.202218 9.488773 10.616719 10.588992 40 H 5.909374 6.146850 7.486514 8.491055 8.327089 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319655 3.649659 4.729937 5.436239 5.220046 47 H 4.008904 4.725185 5.635942 5.959919 5.408478 48 H 2.672602 3.194833 3.928991 4.239613 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996797 4.958494 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857973 8.771438 8.579788 5.241504 5.210259 37 H 9.129034 8.364910 9.264279 5.641457 6.806730 38 H 11.025358 9.094095 10.880891 7.025229 8.932638 39 H 9.443128 7.358052 9.480517 5.016885 8.082117 40 H 7.133615 6.456042 7.577550 2.763016 5.631870 41 H 3.363282 5.287718 4.219921 3.180649 4.520110 42 H 3.383830 7.994878 4.832786 6.932983 6.050647 43 H 2.132291 8.009851 4.112017 6.554897 4.560613 44 H 2.795306 5.157570 2.687342 3.642213 2.566844 45 H 4.096930 4.596039 3.788581 2.556632 3.026867 46 H 4.243608 7.405491 6.247125 2.661311 3.059937 47 H 4.431360 8.590075 6.841757 3.892253 2.515895 48 H 3.072646 7.889572 5.747166 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821447 10.108608 7.363626 5.465916 42 H 11.090126 12.235548 13.915611 11.593434 9.509805 43 H 9.718459 11.143408 13.114935 11.547318 9.242513 44 H 6.059214 7.091780 9.038676 8.290313 6.108962 45 H 4.860851 5.513427 7.322370 6.659499 4.598438 46 H 5.801916 6.886822 8.469247 6.397730 4.060286 47 H 5.352701 6.962122 8.867000 7.550214 5.159902 48 H 6.692479 8.111262 9.929696 8.104833 5.718825 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571876 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390442 6.053684 4.763554 4.408175 47 H 4.893989 6.873574 5.987127 4.914533 4.827104 48 H 3.557202 5.135111 4.549722 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780527482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000012 0.000016 -0.000019 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000178 -0.000000068 2 9 0.000000280 0.000000698 0.000000396 3 9 0.000000090 0.000000638 0.000000115 4 8 -0.000000009 0.000000047 0.000000038 5 7 0.000000297 0.000000095 0.000000505 6 7 0.000000359 -0.000000401 0.000000290 7 7 0.000000432 -0.000000127 0.000000657 8 7 -0.000000127 -0.000000013 -0.000000281 9 7 -0.000000475 -0.000001459 -0.000000706 10 6 0.000000373 -0.000000316 0.000000575 11 6 0.000000440 -0.000000068 0.000000499 12 6 0.000000289 0.000000153 0.000000286 13 6 0.000000016 0.000000189 0.000000111 14 6 0.000000025 0.000000446 -0.000000010 15 6 -0.000000236 0.000000540 -0.000000211 16 6 -0.000000073 0.000000156 -0.000000101 17 6 -0.000000191 -0.000000092 -0.000000188 18 6 -0.000000189 -0.000000258 -0.000000150 19 6 -0.000000472 -0.000001245 -0.000000656 20 6 -0.000000241 -0.000000489 -0.000000334 21 6 -0.000000239 -0.000000687 -0.000000310 22 6 -0.000000303 -0.000000933 -0.000000461 23 6 -0.000000316 -0.000001014 -0.000000522 24 6 -0.000000373 -0.000000801 -0.000000479 25 6 -0.000000272 -0.000000565 -0.000000443 26 6 0.000000113 0.000000488 0.000000130 27 6 0.000000075 0.000000447 0.000000124 28 6 0.000000095 0.000000663 0.000000209 29 6 0.000000232 0.000000873 0.000000295 30 6 0.000000256 0.000000882 0.000000414 31 6 0.000000204 0.000000669 0.000000305 32 1 0.000000415 -0.000000551 0.000000518 33 1 0.000000503 0.000000274 0.000000668 34 1 -0.000000060 -0.000000039 -0.000000106 35 1 0.000000058 0.000000526 0.000000077 36 1 -0.000000158 -0.000000192 -0.000000225 37 1 -0.000000183 -0.000000662 -0.000000273 38 1 -0.000000307 -0.000001101 -0.000000437 39 1 -0.000000399 -0.000000834 -0.000000587 40 1 -0.000000287 -0.000000392 -0.000000422 41 1 -0.000000013 0.000000305 0.000000015 42 1 0.000000249 0.000001021 0.000000373 43 1 0.000000326 0.000001052 0.000000498 44 1 0.000000269 0.000000259 0.000000416 45 1 0.000000181 -0.000000054 0.000000262 46 1 -0.000000230 0.000000391 -0.000000315 47 1 -0.000000233 0.000000614 -0.000000312 48 1 -0.000000143 0.000000689 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001459 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 81 DE= 1.32D-11 DEPred=-2.67D-11 R=-4.93D-01 Trust test=-4.93D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00256 0.00298 0.00365 0.00459 0.00792 Eigenvalues --- 0.00864 0.01016 0.01094 0.01570 0.01658 Eigenvalues --- 0.01827 0.01931 0.02013 0.02112 0.02126 Eigenvalues --- 0.02176 0.02192 0.02211 0.02224 0.02233 Eigenvalues --- 0.02237 0.02248 0.02259 0.02263 0.02274 Eigenvalues --- 0.02294 0.02300 0.02336 0.02350 0.02443 Eigenvalues --- 0.02518 0.02704 0.03090 0.03318 0.04464 Eigenvalues --- 0.04820 0.04987 0.05140 0.05452 0.05531 Eigenvalues --- 0.05616 0.05970 0.06670 0.06972 0.07336 Eigenvalues --- 0.07534 0.08469 0.08694 0.09527 0.12517 Eigenvalues --- 0.15113 0.15523 0.15725 0.15881 0.15952 Eigenvalues --- 0.15984 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16017 0.16063 0.16181 0.17374 0.18016 Eigenvalues --- 0.19047 0.19195 0.20937 0.21942 0.22076 Eigenvalues --- 0.22771 0.23087 0.23175 0.23444 0.23703 Eigenvalues --- 0.24137 0.24346 0.24768 0.24939 0.24992 Eigenvalues --- 0.25087 0.25678 0.25765 0.26235 0.26724 Eigenvalues --- 0.28654 0.29578 0.29820 0.30208 0.31216 Eigenvalues --- 0.33226 0.33827 0.34050 0.34536 0.34701 Eigenvalues --- 0.34770 0.34969 0.35045 0.35469 0.35490 Eigenvalues --- 0.35543 0.35570 0.35600 0.35612 0.35618 Eigenvalues --- 0.35933 0.36065 0.36283 0.36350 0.36682 Eigenvalues --- 0.38380 0.40368 0.41074 0.42726 0.43171 Eigenvalues --- 0.43288 0.43737 0.46114 0.46178 0.46617 Eigenvalues --- 0.47190 0.47327 0.47721 0.47950 0.48180 Eigenvalues --- 0.48538 0.49093 0.50536 0.51101 0.51698 Eigenvalues --- 0.52617 0.53562 0.53977 0.55797 0.60026 Eigenvalues --- 0.64161 0.67260 1.30136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.63196567D-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= 2.56240114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 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2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 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-0.00000 0.00091 D121 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.026846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927006 6.670887 2 9 0 -1.997752 10.815100 2.821754 3 9 0 2.359733 9.388033 -0.061920 4 8 0 1.085623 8.421231 4.461230 5 7 0 1.126782 11.192978 5.092105 6 7 0 2.133686 10.914638 5.950876 7 7 0 2.715841 12.606083 4.574903 8 7 0 -0.490485 7.381939 6.489621 9 7 0 3.766034 4.254095 11.994214 10 6 0 3.058718 11.785206 5.601504 11 6 0 1.495601 12.200618 4.282501 12 6 0 -0.102804 10.427993 5.112372 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349485 8.336417 4.371342 15 6 0 -1.363226 7.113833 3.443055 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192679 7.231301 8.033132 18 6 0 -0.873238 7.015044 7.765429 19 6 0 2.984005 4.723220 11.281816 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114162 6.374097 10.060769 22 6 0 0.817828 5.812368 10.915236 23 6 0 2.013699 5.303876 10.399544 24 6 0 2.264850 5.364930 9.026427 25 6 0 1.323788 5.925829 8.179839 26 6 0 0.065312 9.651160 2.725980 27 6 0 1.174693 9.300932 1.960735 28 6 0 1.276522 9.742006 0.653128 29 6 0 0.310457 10.530605 0.055140 30 6 0 -0.801524 10.887488 0.807240 31 6 0 -0.900505 10.445496 2.113008 32 1 0 4.012351 11.835267 6.107987 33 1 0 0.851230 12.602844 3.514219 34 1 0 0.925570 7.985646 5.320491 35 1 0 -2.207849 8.969398 4.137417 36 1 0 -2.742838 7.006191 8.933916 37 1 0 -1.027353 6.785462 10.475278 38 1 0 0.628387 5.772769 11.981484 39 1 0 3.192742 4.971136 8.628308 40 1 0 1.513386 5.968266 7.114588 41 1 0 1.952436 8.686501 2.392885 42 1 0 0.429436 10.854614 -0.971499 43 1 0 -1.592425 11.502732 0.395404 44 1 0 -0.928559 11.082708 4.834572 45 1 0 -0.245202 10.104484 6.142787 46 1 0 -0.478102 6.499646 3.616346 47 1 0 -2.251525 6.506141 3.627330 48 1 0 -1.372657 7.422605 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910701 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476909 3.880721 5.598390 2.842934 0.000000 6 N 5.963135 5.183637 6.207684 3.087809 1.352338 7 N 7.660961 5.338455 5.655333 4.492607 2.188486 8 N 2.551573 5.245159 7.420973 2.771031 4.369510 9 N 9.342946 12.664992 13.178974 9.016401 10.136708 10 C 7.242504 5.851153 6.189458 4.063208 2.083890 11 C 6.630865 4.031992 5.247033 3.805758 1.344183 12 C 4.116112 2.997934 5.823993 2.421454 1.448272 13 C 4.044528 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699053 3.806313 5.596183 2.956828 5.055583 16 C 1.735330 4.215987 7.167043 2.941139 4.273320 17 C 1.718774 6.327723 9.534454 4.992162 5.946708 18 C 2.540405 6.335999 8.794918 4.090505 5.348072 19 C 8.188604 11.554287 12.281308 7.987461 9.144373 20 C 3.985330 7.619285 9.498261 4.765175 6.046808 21 C 4.700653 8.699066 10.847709 6.081536 7.032010 22 C 6.073184 9.922665 11.647352 6.966497 7.934435 23 C 6.759169 10.192558 11.235760 6.770731 7.977283 24 C 6.291675 9.293659 9.939437 5.618948 7.123217 25 C 4.977413 7.977887 8.999257 4.484620 6.108664 26 C 5.271431 2.370688 3.620220 2.358994 3.017030 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589227 4.071283 1.345338 4.035161 4.672501 29 C 7.832709 3.614266 2.349193 4.946107 5.145498 30 C 6.919364 2.344028 3.605184 4.795351 4.708690 31 C 5.605984 1.357526 4.059273 3.681915 3.680168 32 H 8.027218 6.925417 6.840165 4.788861 3.125870 33 H 6.817623 3.433982 5.039778 4.293909 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221742 35 H 2.845341 2.276341 6.218721 3.354444 4.120133 36 H 2.454348 7.240267 10.612939 6.055112 6.874784 37 H 4.424468 8.703797 11.370060 6.580971 7.283202 38 H 6.770437 10.780648 12.692962 7.986091 8.780125 39 H 7.115402 9.737002 9.783810 5.805829 7.448774 40 H 4.918652 7.365345 7.994584 3.638727 5.615827 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864410 4.503506 2.589255 5.988862 6.112943 43 H 7.354137 2.554271 4.505625 5.761816 5.435902 44 H 4.186265 2.294825 6.136809 3.358537 2.074346 45 H 3.532791 3.821736 6.767376 2.726183 2.042325 46 H 4.196411 4.643690 5.470442 2.617548 5.175025 47 H 3.436244 4.390954 6.571116 3.936942 5.960281 48 H 4.593222 3.475723 4.882341 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421709 0.000000 9 N 9.140532 11.220730 7.629017 0.000000 10 C 1.317434 1.358423 5.724889 9.903771 0.000000 11 C 2.200994 1.318668 5.659999 11.303655 2.087024 12 C 2.437581 3.602458 3.365347 10.022210 3.475125 13 C 3.303475 4.415658 2.969720 10.005790 4.296301 14 C 4.612443 5.899013 2.477098 10.046992 5.730593 15 C 5.741401 6.934311 3.180427 10.373511 6.784852 16 C 4.718838 6.436030 1.300248 8.886053 5.988517 17 C 6.051463 8.058610 2.302734 7.749851 7.363969 18 C 5.247955 7.370255 1.381593 6.857718 6.549603 19 C 8.214355 10.353459 6.488914 1.157220 9.063288 20 C 5.621252 7.855846 2.467293 5.384142 6.838740 21 C 6.523844 8.771618 3.729673 4.825820 7.696253 22 C 7.239442 9.484558 4.874557 3.504900 8.302538 23 C 7.161403 9.367052 5.086922 2.591465 8.131476 24 C 6.346296 8.511977 4.253890 3.506461 7.319855 25 C 5.523806 7.717459 2.875532 4.827909 6.632503 26 C 4.034167 4.378971 4.429816 11.345652 4.667255 27 C 4.409642 4.486985 5.192895 11.526331 4.793367 28 C 5.493263 5.065067 6.538875 12.842705 5.642457 29 C 6.183151 5.524649 7.208201 13.923975 6.315783 30 C 5.922262 5.433296 6.683942 13.784516 6.220316 31 C 4.914839 4.879244 5.358007 12.559787 5.444251 32 H 2.098004 2.150684 6.344549 9.601172 1.080948 33 H 3.229866 2.145189 6.157196 12.251857 3.146155 34 H 3.230468 5.010928 1.933013 8.156671 4.366456 35 H 5.091318 6.136741 3.316960 10.938492 6.148906 36 H 6.924953 8.953042 3.344976 7.700965 8.222044 37 H 6.892929 9.094259 4.065646 5.629524 8.089937 38 H 8.066782 10.291214 5.831112 3.485881 9.097256 39 H 6.604200 8.657363 4.894089 3.488859 7.457283 40 H 5.119140 7.208086 2.530721 5.641237 6.205986 41 H 4.201994 4.550507 4.944997 10.729440 4.595767 42 H 7.129330 6.249629 8.280944 14.926803 7.140272 43 H 6.715134 6.103012 7.438729 14.689731 6.986873 44 H 3.263699 3.958504 4.077596 10.951239 4.120688 45 H 2.520375 4.181391 2.755487 9.195448 3.746158 46 H 5.635923 6.957635 3.005711 9.656286 6.662364 47 H 6.638056 7.923503 3.472894 10.549287 7.743679 48 H 6.092835 6.951970 4.187348 11.338543 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976453 2.526699 1.506845 2.481719 17 C 7.236350 4.808041 4.826091 3.916754 4.665897 18 C 6.680746 4.390957 4.277090 3.673236 4.351180 19 C 10.349746 8.951809 8.927772 8.921265 9.276832 20 C 7.383733 5.363033 5.287828 4.937676 5.488939 21 C 8.362300 6.396940 6.525170 6.143801 6.775064 22 C 9.233759 7.471600 7.589848 7.341023 7.892040 23 C 9.233184 7.660963 7.624627 7.539663 7.941807 24 C 8.356029 6.823506 6.599955 6.600225 6.884449 25 C 7.388623 5.631519 5.348156 5.240417 5.573915 26 C 3.311831 2.515273 1.525467 2.537207 2.998824 27 C 3.728506 3.582608 2.535950 3.621159 3.663565 28 C 4.389205 4.717836 3.805916 4.764107 4.653951 29 C 4.697243 5.075126 4.347948 5.118542 5.094460 30 C 4.367898 4.385602 3.844191 4.417132 4.637187 31 C 3.678108 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633790 7.634830 33 H 1.080397 2.862560 3.591020 4.876495 5.919300 34 H 4.378167 2.658181 1.930824 2.489940 3.086003 35 H 4.917050 2.740301 2.164063 1.091867 2.153751 36 H 8.159786 5.769117 5.885547 4.952576 5.662550 37 H 8.604633 6.548556 6.813266 6.306129 7.047893 38 H 10.066958 8.330094 8.549218 8.270340 8.869597 39 H 8.604170 7.280091 6.942022 7.076630 7.227367 40 H 6.845674 5.148797 4.635738 4.618394 4.802851 41 H 4.016014 3.827847 2.732284 3.865169 3.817035 42 H 5.527472 6.121990 5.430737 6.168616 6.057670 43 H 5.013230 5.061997 4.689608 5.088483 5.348190 44 H 2.725997 1.089814 2.184532 2.816713 4.228146 45 H 3.299218 1.089354 2.176918 2.735602 4.181211 46 H 6.069626 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295907 6.771167 27 C 4.878296 7.245452 6.566108 10.540949 7.384107 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575930 8.988852 8.556218 12.919437 9.553525 30 C 5.869398 8.216845 7.963502 12.729697 9.095427 31 C 4.530376 6.859200 6.612005 11.484812 7.766190 32 H 6.772561 7.962731 7.060499 8.854785 7.138078 33 H 5.741494 7.651107 7.229806 11.268219 8.081976 34 H 2.451170 4.201302 3.186770 7.100561 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742414 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786973 6.927986 42 H 7.639254 10.054216 9.631883 13.937845 10.623508 43 H 6.509481 8.771563 8.658744 13.616881 9.865588 44 H 3.391318 5.163537 5.013868 9.864999 6.126692 45 H 2.566226 3.952373 3.545707 8.111436 4.479856 46 H 2.769555 4.794068 4.199602 8.596586 5.102677 47 H 2.685484 4.465468 4.391187 9.443555 5.585747 48 H 3.436835 5.699224 5.407532 10.257524 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075600 9.032091 7.931290 6.723573 27 C 8.708504 9.616679 9.375174 8.161161 7.077486 28 C 10.088633 10.998333 10.734666 9.499880 8.439006 29 C 10.842946 11.851620 11.714369 10.535077 9.393698 30 C 10.318477 11.425880 11.450524 10.366115 9.137299 31 C 8.964458 10.094442 10.178188 9.144779 7.885513 32 H 7.904237 8.342058 8.066668 7.310015 6.814866 33 H 9.087716 10.044239 10.101186 9.207071 8.159280 34 H 5.113547 6.002992 5.845741 4.732418 3.546449 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246079 5.260284 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065233 8.692094 7.425249 6.442465 42 H 11.919792 12.917800 12.752301 11.552657 10.432630 43 H 11.041169 12.200673 12.309052 11.271457 10.010174 44 H 7.081482 8.234126 8.545215 7.775763 6.546547 45 H 5.411426 6.506041 6.802092 6.089262 4.906371 46 H 6.455911 7.444836 7.324664 6.170927 4.939792 47 H 6.780478 7.938251 8.093235 7.130936 5.817643 48 H 7.837402 8.942075 8.944598 7.837219 6.554287 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628042 6.451511 7.214092 7.222852 33 H 3.154588 3.663409 4.068306 4.068395 3.605797 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308901 8.320946 9.602677 10.028797 9.212819 37 H 8.334132 9.147351 10.513022 11.153256 10.504693 38 H 10.051036 10.637753 12.021089 12.844290 12.372095 39 H 8.156036 8.202206 9.488761 10.616708 10.588979 40 H 5.909358 6.146835 7.486500 8.491042 8.327076 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913689 4.968194 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319653 3.649656 4.729933 5.436235 5.220043 47 H 4.008904 4.725184 5.635940 5.959917 5.408476 48 H 2.672601 3.194832 3.928990 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482860 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996793 4.958494 0.000000 35 H 2.825995 7.126516 4.790435 3.490809 0.000000 36 H 7.857976 8.771455 8.579800 5.241507 5.210259 37 H 9.129047 8.364949 9.264305 5.641469 6.806734 38 H 11.025366 9.094122 10.880908 7.025238 8.932640 39 H 9.443115 7.357994 9.480483 5.016871 8.082114 40 H 7.133601 6.455987 7.577515 2.762994 5.631867 41 H 3.363282 5.287718 4.219927 3.180649 4.520110 42 H 3.383830 7.994878 4.832792 6.932984 6.050647 43 H 2.132291 8.009850 4.112019 6.554897 4.560613 44 H 2.795306 5.157570 2.687340 3.642211 2.566843 45 H 4.096929 4.596040 3.788580 2.556629 3.026865 46 H 4.243605 7.405491 6.247126 2.661316 3.059937 47 H 4.431359 8.590074 6.841759 3.892257 2.515895 48 H 3.072644 7.889573 5.747168 3.761495 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108619 7.363613 5.465899 42 H 11.090127 12.235560 13.915621 11.593423 9.509792 43 H 9.718463 11.143419 13.114943 11.547306 9.242500 44 H 6.059226 7.091801 9.038688 8.290287 6.108934 45 H 4.860864 5.513451 7.322383 6.659470 4.598405 46 H 5.801911 6.886821 8.469250 6.397749 4.060306 47 H 5.352690 6.962112 8.866996 7.550236 5.159925 48 H 6.692473 8.111261 9.929698 8.104847 5.718839 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490947 6.390438 6.053681 4.763553 4.408175 47 H 4.893987 6.873572 5.987126 4.914532 4.827103 48 H 3.557202 5.135109 4.549719 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779882020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000004 -0.000006 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2931 2793. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2600 450. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 0.000000261 -0.000000085 2 9 0.000000237 0.000000703 0.000000385 3 9 0.000000063 0.000000651 0.000000141 4 8 -0.000000019 0.000000074 -0.000000032 5 7 0.000000178 -0.000000152 0.000000297 6 7 0.000000427 -0.000000275 0.000000610 7 7 0.000000467 -0.000000286 0.000000646 8 7 -0.000000181 -0.000000189 0.000000016 9 7 -0.000000514 -0.000001454 -0.000000739 10 6 0.000000353 -0.000000282 0.000000398 11 6 0.000000605 0.000000301 0.000000600 12 6 0.000000135 -0.000000022 0.000000293 13 6 0.000000136 0.000000332 0.000000154 14 6 -0.000000040 0.000000334 -0.000000050 15 6 -0.000000154 0.000000533 -0.000000222 16 6 -0.000000046 0.000000153 -0.000000053 17 6 -0.000000018 -0.000000116 -0.000000192 18 6 -0.000000083 -0.000000185 -0.000000383 19 6 -0.000000232 -0.000001364 -0.000000449 20 6 -0.000000256 -0.000000477 -0.000000367 21 6 -0.000000224 -0.000000647 -0.000000449 22 6 -0.000000366 -0.000000882 -0.000000364 23 6 -0.000000458 -0.000000951 -0.000000554 24 6 -0.000000389 -0.000000807 -0.000000709 25 6 -0.000000373 -0.000000555 -0.000000407 26 6 0.000000103 0.000000449 0.000000228 27 6 0.000000134 0.000000460 0.000000055 28 6 0.000000101 0.000000682 0.000000183 29 6 0.000000210 0.000000859 0.000000342 30 6 0.000000307 0.000000876 0.000000328 31 6 0.000000186 0.000000717 0.000000310 32 1 0.000000359 -0.000000555 0.000000500 33 1 0.000000462 0.000000227 0.000000643 34 1 -0.000000088 -0.000000062 -0.000000100 35 1 0.000000023 0.000000532 0.000000072 36 1 -0.000000169 -0.000000178 -0.000000214 37 1 -0.000000168 -0.000000602 -0.000000258 38 1 -0.000000266 -0.000001055 -0.000000425 39 1 -0.000000406 -0.000000908 -0.000000578 40 1 -0.000000320 -0.000000442 -0.000000382 41 1 0.000000012 0.000000298 0.000000030 42 1 0.000000242 0.000001019 0.000000392 43 1 0.000000325 0.000001038 0.000000496 44 1 0.000000319 0.000000260 0.000000417 45 1 0.000000209 -0.000000019 0.000000272 46 1 -0.000000259 0.000000396 -0.000000321 47 1 -0.000000261 0.000000606 -0.000000307 48 1 -0.000000149 0.000000702 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001454 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000067 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 82 DE= 2.41D-11 DEPred=-5.03D-12 R=-4.79D+00 Trust test=-4.79D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00257 0.00286 0.00362 0.00446 0.00784 Eigenvalues --- 0.00853 0.01014 0.01149 0.01576 0.01661 Eigenvalues --- 0.01828 0.01933 0.02010 0.02113 0.02126 Eigenvalues --- 0.02176 0.02191 0.02211 0.02225 0.02233 Eigenvalues --- 0.02238 0.02247 0.02259 0.02263 0.02275 Eigenvalues --- 0.02295 0.02300 0.02331 0.02352 0.02454 Eigenvalues --- 0.02518 0.02706 0.03078 0.03311 0.04484 Eigenvalues --- 0.04812 0.04973 0.05131 0.05452 0.05539 Eigenvalues --- 0.05615 0.05967 0.06670 0.07018 0.07064 Eigenvalues --- 0.07494 0.08476 0.08695 0.09543 0.12555 Eigenvalues --- 0.15109 0.15660 0.15694 0.15889 0.15956 Eigenvalues --- 0.15985 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16020 0.16070 0.16173 0.17367 0.18004 Eigenvalues --- 0.19036 0.19242 0.21028 0.21978 0.22219 Eigenvalues --- 0.22886 0.23133 0.23267 0.23442 0.23707 Eigenvalues --- 0.24157 0.24496 0.24809 0.24943 0.24989 Eigenvalues --- 0.25082 0.25731 0.25825 0.26223 0.26958 Eigenvalues --- 0.28641 0.29571 0.29896 0.30220 0.31110 Eigenvalues --- 0.33236 0.33839 0.34055 0.34525 0.34700 Eigenvalues --- 0.34759 0.34984 0.35041 0.35469 0.35511 Eigenvalues --- 0.35544 0.35571 0.35600 0.35612 0.35633 Eigenvalues --- 0.35933 0.36070 0.36294 0.36364 0.36838 Eigenvalues --- 0.38384 0.40354 0.41142 0.42709 0.43207 Eigenvalues --- 0.43295 0.43936 0.46100 0.46235 0.46618 Eigenvalues --- 0.47194 0.47322 0.47654 0.47937 0.48270 Eigenvalues --- 0.48542 0.49180 0.50586 0.51171 0.52009 Eigenvalues --- 0.52697 0.53741 0.54075 0.55990 0.60057 Eigenvalues --- 0.64192 0.67241 1.30289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.00633041D-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= 2.57065440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 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2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.10553 0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09016 A71 2.10119 0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.802574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976548 7.927031 6.670896 2 9 0 -1.997765 10.815080 2.821738 3 9 0 2.359754 9.388055 -0.061905 4 8 0 1.085626 8.421248 4.461236 5 7 0 1.126762 11.192988 5.092110 6 7 0 2.133651 10.914669 5.950905 7 7 0 2.715821 12.606099 4.574920 8 7 0 -0.490482 7.381929 6.489615 9 7 0 3.766027 4.254055 11.994197 10 6 0 3.058683 11.785238 5.601538 11 6 0 1.495590 12.200623 4.282500 12 6 0 -0.102821 10.427999 5.112369 13 6 0 -0.055577 9.191729 4.175585 14 6 0 -1.349481 8.336408 4.371338 15 6 0 -1.363204 7.113821 3.443056 16 6 0 -1.475573 7.878471 5.801365 17 6 0 -2.192667 7.231327 8.033140 18 6 0 -0.873231 7.015051 7.765429 19 6 0 2.984001 4.723189 11.281801 20 6 0 0.122017 6.432873 8.683167 21 6 0 -0.114122 6.374161 10.060773 22 6 0 0.817865 5.812423 10.915238 23 6 0 2.013698 5.303855 10.399533 24 6 0 2.264816 5.364843 9.026406 25 6 0 1.323756 5.925753 8.179823 26 6 0 0.065312 9.651162 2.725979 27 6 0 1.174701 9.300945 1.960742 28 6 0 1.276535 9.742017 0.653134 29 6 0 0.310464 10.530605 0.055139 30 6 0 -0.801525 10.887477 0.807231 31 6 0 -0.900510 10.445487 2.113000 32 1 0 4.012306 11.835312 6.108040 33 1 0 0.851230 12.602831 3.514199 34 1 0 0.925571 7.985654 5.320493 35 1 0 -2.207850 8.969379 4.137405 36 1 0 -2.742821 7.006230 8.933930 37 1 0 -1.027283 6.785587 10.475290 38 1 0 0.628451 5.772876 11.981493 39 1 0 3.192678 4.970990 8.628278 40 1 0 1.513326 5.968141 7.114565 41 1 0 1.952448 8.686523 2.392898 42 1 0 0.429447 10.854613 -0.971499 43 1 0 -1.592430 11.502712 0.395389 44 1 0 -0.928579 11.082709 4.834565 45 1 0 -0.245222 10.104490 6.142784 46 1 0 -0.478076 6.499641 3.616355 47 1 0 -2.251499 6.506122 3.627326 48 1 0 -1.372629 7.422589 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910688 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650603 4.233874 4.797596 0.000000 5 N 5.476878 3.880731 5.598386 2.842928 0.000000 6 N 5.963095 5.183648 6.207702 3.087817 1.352337 7 N 7.660930 5.338473 5.655328 4.492597 2.188486 8 N 2.551573 5.245165 7.420970 2.771033 4.369516 9 N 9.342945 12.665006 13.178967 9.016404 10.136731 10 C 7.242466 5.851168 6.189473 4.063210 2.083890 11 C 6.630840 4.032007 5.247015 3.805744 1.344183 12 C 4.116085 2.997939 5.823991 2.421452 1.448273 13 C 4.044516 2.870586 4.881464 1.406266 2.498596 14 C 2.846560 2.994220 5.875204 2.438242 3.848551 15 C 3.699073 3.806314 5.596187 2.956827 5.055583 16 C 1.735329 4.215986 7.167043 2.941138 4.273314 17 C 1.718774 6.327716 9.534452 4.992155 5.946682 18 C 2.540405 6.335999 8.794913 4.090501 5.348062 19 C 8.188602 11.554299 12.281300 7.987464 9.144393 20 C 3.985329 7.619290 9.498255 4.765174 6.046809 21 C 4.700655 8.699052 10.847683 6.081511 7.031963 22 C 6.073185 9.922656 11.647327 6.966477 7.934402 23 C 6.759168 10.192567 11.235752 6.770733 7.977298 24 C 6.291672 9.293686 9.939449 5.618975 7.123281 25 C 4.977409 7.977914 8.999272 4.484650 6.108727 26 C 5.271423 2.370688 3.620219 2.358993 3.017031 27 C 6.426979 3.619180 2.345856 2.652220 3.658906 28 C 7.589225 4.071284 1.345338 4.035160 4.672500 29 C 7.832706 3.614266 2.349193 4.946105 5.145500 30 C 6.919359 2.344028 3.605184 4.795350 4.708696 31 C 5.605976 1.357527 4.059273 3.681914 3.680175 32 H 8.027176 6.925432 6.840191 4.788867 3.125869 33 H 6.817604 3.433996 5.039737 4.293886 2.133864 34 H 4.129595 4.774445 5.744024 0.976566 3.221744 35 H 2.845340 2.276342 6.218722 3.354444 4.120138 36 H 2.454349 7.240259 10.612936 6.055104 6.874752 37 H 4.424471 8.703764 11.370019 6.580928 7.283112 38 H 6.770439 10.780629 12.692926 7.986060 8.780065 39 H 7.115397 9.737043 9.783839 5.805875 7.448876 40 H 4.918645 7.365389 7.994621 3.638793 5.615941 41 H 6.570623 4.507643 2.585363 2.258268 3.774900 42 H 8.864408 4.503506 2.589255 5.988860 6.112945 43 H 7.354132 2.554271 4.505624 5.761816 5.435911 44 H 4.186238 2.294833 6.136807 3.358536 2.074347 45 H 3.532757 3.821740 6.767374 2.726181 2.042324 46 H 4.196430 4.643694 5.470449 2.617549 5.175023 47 H 3.436276 4.390954 6.571120 3.936943 5.960281 48 H 4.593241 3.475724 4.882343 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421712 0.000000 9 N 9.140559 11.220750 7.629016 0.000000 10 C 1.317434 1.358422 5.724892 9.903794 0.000000 11 C 2.200994 1.318668 5.660004 11.303676 2.087024 12 C 2.437580 3.602459 3.365358 10.022232 3.475125 13 C 3.303483 4.415658 2.969723 10.005798 4.296307 14 C 4.612447 5.899015 2.477096 10.046990 5.730597 15 C 5.741406 6.934312 3.180416 10.373489 6.784856 16 C 4.718830 6.436024 1.300249 8.886053 5.988509 17 C 6.051424 8.058579 2.302734 7.749848 7.363930 18 C 5.247939 7.370241 1.381593 6.857717 6.549585 19 C 8.214377 10.353475 6.488913 1.157220 9.063306 20 C 5.621248 7.855840 2.467293 5.384141 6.838732 21 C 6.523781 8.771557 3.729667 4.825820 7.696183 22 C 7.239393 9.484509 4.874553 3.504900 8.302482 23 C 7.161419 9.367062 5.086921 2.591465 8.131487 24 C 6.346376 8.512046 4.253894 3.506461 7.319933 25 C 5.523884 7.717525 2.875537 4.827910 6.632578 26 C 4.034182 4.378976 4.429817 11.345656 4.667268 27 C 4.409659 4.486984 5.192893 11.526330 4.793381 28 C 5.493281 5.065068 6.538874 12.842702 5.642474 29 C 6.183168 5.524657 7.208200 13.923976 6.315802 30 C 5.922278 5.433310 6.683943 13.784521 6.220335 31 C 4.914853 4.879257 5.358010 12.559795 5.444267 32 H 2.098004 2.150684 6.344551 9.601196 1.080948 33 H 3.229865 2.145189 6.157200 12.251876 3.146155 34 H 3.230481 5.010927 1.933012 8.156675 4.366463 35 H 5.091322 6.136748 3.316962 10.938494 6.148912 36 H 6.924906 8.953004 3.344976 7.700961 8.221996 37 H 6.892814 9.094149 4.065635 5.629525 8.089814 38 H 8.066701 10.291131 5.831106 3.485880 9.097162 39 H 6.604331 8.657482 4.894096 3.488859 7.457418 40 H 5.119282 7.208209 2.530732 5.641238 6.206126 41 H 4.202010 4.550498 4.944993 10.729436 4.595777 42 H 7.129347 6.249638 8.280943 14.926802 7.140292 43 H 6.715150 6.103030 7.438732 14.689739 6.986893 44 H 3.263694 3.958507 4.077608 10.951263 4.120686 45 H 2.520366 4.181390 2.755501 9.195474 3.746152 46 H 5.635931 6.957633 3.005695 9.656257 6.662369 47 H 6.638060 7.923504 3.472882 10.549263 7.743682 48 H 6.092843 6.951971 4.187337 11.338521 6.995841 11 12 13 14 15 11 C 0.000000 12 C 2.527013 0.000000 13 C 3.386885 1.551825 0.000000 14 C 4.799424 2.545200 1.563356 0.000000 15 C 5.895161 3.919050 2.562068 1.535127 0.000000 16 C 5.460380 2.976450 2.526697 1.506845 2.481721 17 C 7.236327 4.808022 4.826082 3.916754 4.665908 18 C 6.680738 4.390954 4.277086 3.673234 4.351176 19 C 10.349764 8.951829 8.927777 8.921262 9.276812 20 C 7.383733 5.363039 5.287828 4.937674 5.488929 21 C 8.362252 6.396908 6.525148 6.143793 6.775063 22 C 9.233722 7.471580 7.589831 7.341016 7.892034 23 C 9.233197 7.660980 7.624631 7.539660 7.941789 24 C 8.356090 6.823558 6.599981 6.600227 6.884421 25 C 7.388683 5.631574 5.348185 5.240421 5.573887 26 C 3.311827 2.515273 1.525467 2.537208 2.998826 27 C 3.728493 3.582606 2.535950 3.621160 3.663568 28 C 4.389194 4.717835 3.805916 4.764109 4.653955 29 C 4.697240 5.075126 4.347947 5.118544 5.094463 30 C 4.367903 4.385603 3.844191 4.417133 4.637191 31 C 3.678115 3.103680 2.557357 3.122480 3.617061 32 H 3.130481 4.461632 5.222125 6.633794 7.634836 33 H 1.080397 2.862561 3.591009 4.876493 5.919292 34 H 4.378163 2.658187 1.930825 2.489936 3.085993 35 H 4.917057 2.740305 2.164064 1.091867 2.153751 36 H 8.159758 5.769094 5.885537 4.952577 5.662563 37 H 8.604542 6.548490 6.813224 6.306115 7.047900 38 H 10.066894 8.330054 8.549191 8.270331 8.869596 39 H 8.604271 7.280170 6.942066 7.076636 7.227331 40 H 6.845782 5.148889 4.635794 4.618403 4.802810 41 H 4.015994 3.827844 2.732283 3.865170 3.817037 42 H 5.527468 6.121990 5.430737 6.168618 6.057674 43 H 5.013240 5.062000 4.689610 5.088485 5.348195 44 H 2.726004 1.089814 2.184534 2.816719 4.228152 45 H 3.299220 1.089354 2.176918 2.735603 4.181210 46 H 6.069621 4.220293 2.781831 2.168653 1.091192 47 H 6.848157 4.712037 3.512143 2.171897 1.091935 48 H 5.883319 4.245125 2.833687 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606243 5.700504 0.000000 20 C 3.598171 2.533342 1.473666 4.226923 0.000000 21 C 4.717950 3.027602 2.501118 3.716852 1.398931 22 C 5.973283 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196967 4.266269 1.434245 2.792678 24 C 5.541636 4.933507 3.763055 2.452704 2.418695 25 C 4.160098 3.753834 2.486975 3.718178 1.398108 26 C 3.869723 6.254601 5.764200 10.295910 6.771166 27 C 4.878296 7.245447 6.566104 10.540947 7.384103 28 C 6.127902 8.532492 7.914706 11.877400 8.761551 29 C 6.575930 8.988849 8.556215 12.919436 9.553522 30 C 5.869398 8.216841 7.963501 12.729701 9.095427 31 C 4.530376 6.859195 6.612003 11.484818 7.766191 32 H 6.772552 7.962686 7.060477 8.854802 7.138065 33 H 5.741491 7.651091 7.229800 11.268235 8.081978 34 H 2.451167 4.201294 3.186765 7.100565 3.790041 35 H 2.120158 4.265888 4.331646 9.799379 5.703165 36 H 3.489941 1.079241 2.204732 6.597065 2.932391 37 H 4.820885 2.742425 2.723918 4.581959 2.158008 38 H 6.859623 5.067077 4.644701 2.672083 3.401621 39 H 6.183644 5.870711 4.631879 2.673226 3.401334 40 H 3.782509 4.021667 2.686130 4.591149 2.147611 41 H 4.901216 7.149259 6.296218 9.786967 6.927980 42 H 7.639254 10.054214 9.631880 13.937844 10.623506 43 H 6.509482 8.771560 8.658744 13.616888 9.865590 44 H 3.391319 5.163520 5.013868 9.865021 6.126701 45 H 2.566221 3.952348 3.545703 8.111460 4.479864 46 H 2.769556 4.794077 4.199596 8.596559 5.102661 47 H 2.685488 4.465488 4.391187 9.443532 5.585738 48 H 3.436835 5.699234 5.407528 10.257503 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421091 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035554 9.075584 9.032093 7.931313 6.723598 27 C 8.708480 9.616658 9.375171 8.161180 7.077507 28 C 10.088610 10.998312 10.734662 9.499897 8.439025 29 C 10.842924 11.851601 11.714367 10.535095 9.393716 30 C 10.318458 11.425866 11.450527 10.366136 9.137321 31 C 8.964441 10.094429 10.178193 9.144803 7.885537 32 H 7.904156 8.341991 8.066677 7.310100 6.814945 33 H 9.087677 10.044209 10.101198 9.207124 8.159332 34 H 5.113524 6.002975 5.845743 4.732444 3.546479 35 H 6.797436 8.065998 8.394746 7.543192 6.170659 36 H 2.929051 4.246085 5.260280 5.270591 4.274712 37 H 1.083954 2.131941 3.383612 3.867259 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271278 9.065209 8.692088 7.425265 6.442484 42 H 11.919771 12.917781 12.752299 11.552673 10.432648 43 H 11.041154 12.200661 12.309057 11.271479 10.010196 44 H 7.081455 8.234110 8.545233 7.775814 6.546599 45 H 5.411393 6.506021 6.802112 6.089320 4.906431 46 H 6.455907 7.444825 7.324639 6.170889 4.939755 47 H 6.780489 7.938253 8.093215 7.130896 5.817603 48 H 7.837398 8.942067 8.944579 7.837192 6.554262 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426992 1.383027 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713965 2.389246 1.382095 32 H 5.638050 5.628063 6.451537 7.214118 7.222876 33 H 3.154569 3.663375 4.068272 4.068372 3.605789 34 H 3.200854 3.616625 4.999222 5.880398 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092299 36 H 7.308894 8.320941 9.602674 10.028794 9.212815 37 H 8.334092 9.147310 10.512982 11.153218 10.504657 38 H 10.051008 10.637721 12.021057 12.844260 12.372070 39 H 8.156075 8.202242 9.488794 10.616741 10.589016 40 H 5.909406 6.146880 7.486541 8.491080 8.327116 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401077 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163739 1.083355 44 H 2.735558 3.982126 4.913689 4.968194 4.034064 45 H 3.460707 4.489025 5.708186 6.127788 5.421316 46 H 3.319658 3.649662 4.729941 5.436242 5.220048 47 H 4.008904 4.725186 5.635943 5.959919 5.408478 48 H 2.672601 3.194833 3.928992 4.239614 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482879 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996802 4.958483 0.000000 35 H 2.825995 7.126522 4.790442 3.490807 0.000000 36 H 7.857970 8.771399 8.579781 5.241498 5.210259 37 H 9.129010 8.364811 9.264228 5.641430 6.806722 38 H 11.025342 9.094013 10.880854 7.025211 8.932633 39 H 9.443154 7.358146 9.480569 5.016913 8.082125 40 H 7.133644 6.456136 7.577606 2.763062 5.631878 41 H 3.363282 5.287737 4.219890 3.180645 4.520109 42 H 3.383830 7.994906 4.832769 6.932981 6.050648 43 H 2.132291 8.009874 4.112021 6.554897 4.560615 44 H 2.795309 5.157567 2.687351 3.642217 2.566852 45 H 4.096931 4.596031 3.788585 2.556636 3.026868 46 H 4.243610 7.405498 6.247113 2.661305 3.059937 47 H 4.431360 8.590079 6.841753 3.892248 2.515893 48 H 3.072646 7.889582 5.747156 3.761484 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708957 2.456764 0.000000 39 H 6.282179 4.950988 4.296782 0.000000 40 H 4.743681 4.291548 4.950568 2.471004 0.000000 41 H 8.225208 8.821418 10.108584 7.363648 5.465946 42 H 11.090125 12.235522 13.915591 11.593454 9.509828 43 H 9.718459 11.143386 13.114921 11.547342 9.242539 44 H 6.059204 7.091740 9.038653 8.290363 6.109018 45 H 4.860835 5.513379 7.322343 6.659554 4.598504 46 H 5.801923 6.886826 8.469245 6.397701 4.060252 47 H 5.352715 6.962141 8.867010 7.550179 5.159861 48 H 6.692486 8.111264 9.929694 8.104812 5.718804 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525153 0.000000 44 H 4.472556 5.967130 4.508147 0.000000 45 H 4.571874 7.185464 6.066510 1.770685 0.000000 46 H 3.490952 6.390445 6.053687 4.763559 4.408174 47 H 4.893989 6.873575 5.987128 4.914538 4.827103 48 H 3.557201 5.135112 4.549723 4.420185 4.743271 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778590694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000017 0.000017 -0.000021 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3110 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000000186 0.000000071 2 9 0.000000548 0.000000604 0.000000363 3 9 0.000000427 0.000000536 -0.000000156 4 8 0.000000250 -0.000000369 0.000000267 5 7 -0.000000027 0.000000786 0.000000329 6 7 0.000000779 -0.000000557 0.000000351 7 7 0.000000606 -0.000000052 0.000000468 8 7 -0.000000593 0.000000253 -0.000000651 9 7 -0.000000688 -0.000001302 -0.000000949 10 6 0.000000171 -0.000000457 0.000000747 11 6 0.000000089 -0.000000661 0.000000788 12 6 0.000000422 -0.000000405 0.000000060 13 6 -0.000000412 0.000000766 0.000000020 14 6 0.000000278 0.000000510 0.000000131 15 6 -0.000000347 0.000000749 -0.000000056 16 6 0.000000563 -0.000000206 -0.000000059 17 6 -0.000000442 -0.000000015 -0.000000270 18 6 -0.000000100 -0.000000334 0.000000043 19 6 -0.000000187 -0.000001471 -0.000000316 20 6 -0.000000248 -0.000000469 -0.000000222 21 6 -0.000000261 -0.000000728 -0.000000457 22 6 -0.000000190 -0.000000984 -0.000000632 23 6 -0.000000434 -0.000000938 -0.000000487 24 6 -0.000000526 -0.000000690 -0.000000492 25 6 -0.000000132 -0.000000582 -0.000000444 26 6 0.000000004 0.000000546 0.000000105 27 6 0.000000398 0.000000334 -0.000000082 28 6 -0.000000509 0.000000750 0.000000826 29 6 0.000000404 0.000000930 -0.000000032 30 6 0.000000419 0.000000814 0.000000408 31 6 -0.000000072 0.000000734 0.000000593 32 1 0.000000485 -0.000000481 0.000000496 33 1 0.000000557 0.000000412 0.000000643 34 1 0.000000001 -0.000000037 -0.000000125 35 1 -0.000000016 0.000000661 0.000000015 36 1 -0.000000124 -0.000000194 -0.000000194 37 1 -0.000000198 -0.000000682 -0.000000219 38 1 -0.000000325 -0.000001105 -0.000000394 39 1 -0.000000363 -0.000000842 -0.000000593 40 1 -0.000000258 -0.000000378 -0.000000451 41 1 -0.000000088 0.000000396 -0.000000055 42 1 0.000000204 0.000001021 0.000000422 43 1 0.000000262 0.000001064 0.000000518 44 1 0.000000196 0.000000318 0.000000235 45 1 0.000000151 0.000000020 0.000000329 46 1 -0.000000194 0.000000385 -0.000000325 47 1 -0.000000237 0.000000555 -0.000000316 48 1 -0.000000113 0.000000612 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001471 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000120 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 83 DE= 5.18D-11 DEPred=-3.80D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00250 0.00302 0.00315 0.00378 0.00789 Eigenvalues --- 0.00858 0.01004 0.01058 0.01561 0.01659 Eigenvalues --- 0.01827 0.01929 0.01992 0.02112 0.02126 Eigenvalues --- 0.02176 0.02191 0.02211 0.02225 0.02233 Eigenvalues --- 0.02237 0.02247 0.02259 0.02263 0.02273 Eigenvalues --- 0.02292 0.02300 0.02331 0.02352 0.02439 Eigenvalues --- 0.02516 0.02707 0.03072 0.03320 0.04439 Eigenvalues --- 0.04802 0.05004 0.05139 0.05441 0.05531 Eigenvalues --- 0.05615 0.05968 0.06669 0.06918 0.07339 Eigenvalues --- 0.07540 0.08463 0.08685 0.09517 0.12464 Eigenvalues --- 0.15036 0.15318 0.15784 0.15879 0.15950 Eigenvalues --- 0.15984 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16018 0.16061 0.16199 0.17380 0.18159 Eigenvalues --- 0.18991 0.19138 0.20831 0.21824 0.22023 Eigenvalues --- 0.22683 0.23050 0.23196 0.23449 0.23707 Eigenvalues --- 0.24130 0.24315 0.24761 0.24937 0.24990 Eigenvalues --- 0.25085 0.25622 0.25763 0.26239 0.26648 Eigenvalues --- 0.28655 0.29557 0.29858 0.30238 0.31774 Eigenvalues --- 0.33270 0.33807 0.34024 0.34554 0.34701 Eigenvalues --- 0.34809 0.34961 0.35045 0.35389 0.35494 Eigenvalues --- 0.35539 0.35570 0.35595 0.35608 0.35635 Eigenvalues --- 0.35936 0.36051 0.36245 0.36342 0.36544 Eigenvalues --- 0.38412 0.40406 0.41104 0.42717 0.43201 Eigenvalues --- 0.43234 0.43685 0.45907 0.46125 0.46595 Eigenvalues --- 0.47224 0.47313 0.47763 0.47888 0.48132 Eigenvalues --- 0.48525 0.48925 0.50475 0.51074 0.51686 Eigenvalues --- 0.52615 0.53471 0.53972 0.55687 0.59949 Eigenvalues --- 0.64113 0.67183 1.30073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.73153437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54975 0.45025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 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1.85571 A18 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 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0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 -0.00000 0.00000 2.09511 A59 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09256 0.00000 -0.00000 0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 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0.00000 -0.00000 -0.85314 D7 -2.95110 0.00000 -0.00001 0.00000 -0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 -0.00000 -0.00001 3.11652 D10 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 0.00000 0.00000 0.00000 -3.13560 D12 -3.11437 0.00000 0.00000 0.00001 0.00001 -3.11436 D13 0.03543 0.00000 0.00000 0.00001 0.00001 0.03544 D14 -1.56809 0.00000 0.00001 0.00001 0.00002 -1.56807 D15 2.57257 0.00000 0.00001 0.00001 0.00002 2.57259 D16 0.53217 0.00000 0.00001 0.00001 0.00002 0.53219 D17 1.54112 -0.00000 0.00000 0.00000 0.00001 1.54112 D18 -0.60141 0.00000 0.00001 0.00000 0.00001 -0.60140 D19 -2.64181 -0.00000 0.00001 0.00000 0.00001 -2.64180 D20 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 -0.00000 -0.00000 0.00000 0.00000 -3.13553 D24 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D25 3.13497 -0.00000 -0.00000 -0.00000 -0.00000 3.13497 D26 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12027 0.00000 0.00000 -0.00000 0.00000 -3.12027 D28 0.01270 0.00000 -0.00000 -0.00000 -0.00000 0.01270 D29 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D30 0.91732 0.00000 0.00000 0.00000 0.00001 0.91733 D31 3.03351 0.00000 0.00000 0.00000 0.00001 3.03351 D32 -1.13132 -0.00000 0.00000 0.00000 0.00000 -1.13131 D33 3.04471 0.00000 0.00000 0.00000 0.00000 3.04471 D34 -1.12229 -0.00000 0.00000 0.00000 0.00000 -1.12229 D35 0.99607 -0.00000 0.00000 0.00000 0.00000 0.99607 D36 -1.14796 0.00000 0.00000 0.00000 0.00000 -1.14796 D37 0.96823 0.00000 0.00000 0.00000 0.00000 0.96823 D38 3.08659 -0.00000 0.00000 0.00000 0.00000 3.08659 D39 -1.05074 0.00000 -0.00000 0.00000 -0.00000 -1.05074 D40 1.07910 -0.00000 -0.00000 0.00000 -0.00000 1.07910 D41 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D42 3.12133 0.00000 -0.00000 0.00000 -0.00000 3.12133 D43 -1.03201 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0.00000 0.00000 -0.01079 D80 3.11279 0.00000 0.00000 0.00000 0.00000 3.11279 D81 -3.13177 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D82 0.00245 0.00000 -0.00000 0.00000 -0.00000 0.00245 D83 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D84 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D85 0.00654 0.00000 -0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D87 -3.11724 -0.00000 -0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 -0.00000 -0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D90 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D91 0.00674 -0.00000 -0.00000 0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 -0.00000 0.00000 -0.00000 -3.13159 D93 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D94 0.00229 -0.00000 -0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 -0.00000 -0.00000 0.00000 0.00000 3.14062 D97 -0.00032 0.00000 0.00000 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-0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.375492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927029 6.670895 2 9 0 -1.997758 10.815087 2.821745 3 9 0 2.359747 9.388045 -0.061911 4 8 0 1.085627 8.421241 4.461236 5 7 0 1.126767 11.192989 5.092106 6 7 0 2.133668 10.914659 5.950885 7 7 0 2.715822 12.606098 4.574905 8 7 0 -0.490483 7.381932 6.489618 9 7 0 3.766026 4.254062 11.994202 10 6 0 3.058698 11.785229 5.601512 11 6 0 1.495587 12.200627 4.282498 12 6 0 -0.102814 10.427997 5.112370 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349480 8.336412 4.371341 15 6 0 -1.363210 7.113825 3.443059 16 6 0 -1.475573 7.878474 5.801367 17 6 0 -2.192671 7.231323 8.033140 18 6 0 -0.873234 7.015050 7.765431 19 6 0 2.984000 4.723193 11.281807 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114141 6.374129 10.060772 22 6 0 0.817846 5.812392 10.915237 23 6 0 2.013696 5.303858 10.399538 24 6 0 2.264829 5.364879 9.026415 25 6 0 1.323770 5.925786 8.179831 26 6 0 0.065314 9.651161 2.725980 27 6 0 1.174700 9.300939 1.960740 28 6 0 1.276531 9.742011 0.653132 29 6 0 0.310462 10.530604 0.055140 30 6 0 -0.801523 10.887480 0.807235 31 6 0 -0.900506 10.445489 2.113004 32 1 0 4.012328 11.835298 6.108000 33 1 0 0.851218 12.602845 3.514210 34 1 0 0.925572 7.985651 5.320494 35 1 0 -2.207847 8.969386 4.137410 36 1 0 -2.742827 7.006224 8.933928 37 1 0 -1.027315 6.785527 10.475286 38 1 0 0.628419 5.772820 11.981489 39 1 0 3.192704 4.971052 8.628291 40 1 0 1.513352 5.968199 7.114576 41 1 0 1.952446 8.686515 2.392893 42 1 0 0.429443 10.854612 -0.971499 43 1 0 -1.592428 11.502718 0.395396 44 1 0 -0.928573 11.082706 4.834566 45 1 0 -0.245214 10.104490 6.142786 46 1 0 -0.478083 6.499643 3.616356 47 1 0 -2.251505 6.506128 3.627332 48 1 0 -1.372636 7.422592 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910689 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476887 3.880722 5.598388 2.842934 0.000000 6 N 5.963111 5.183639 6.207686 3.087811 1.352338 7 N 7.660939 5.338457 5.655326 4.492603 2.188486 8 N 2.551573 5.245162 7.420973 2.771033 4.369518 9 N 9.342946 12.665000 13.178971 9.016402 10.136731 10 C 7.242480 5.851155 6.189457 4.063207 2.083890 11 C 6.630844 4.031994 5.247026 3.805754 1.344183 12 C 4.116091 2.997934 5.823992 2.421454 1.448273 13 C 4.044520 2.870585 4.881465 1.406267 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848550 15 C 3.699067 3.806314 5.596186 2.956826 5.055583 16 C 1.735330 4.215984 7.167044 2.941138 4.273317 17 C 1.718774 6.327716 9.534454 4.992158 5.946692 18 C 2.540405 6.335998 8.794917 4.090503 5.348069 19 C 8.188604 11.554294 12.281306 7.987463 9.144395 20 C 3.985330 7.619287 9.498260 4.765174 6.046814 21 C 4.700654 8.699059 10.847697 6.081523 7.031991 22 C 6.073185 9.922661 11.647340 6.966487 7.934425 23 C 6.759169 10.192563 11.235757 6.770732 7.977301 24 C 6.291673 9.293672 9.939444 5.618962 7.123260 25 C 4.977411 7.977900 8.999266 4.484636 6.108705 26 C 5.271425 2.370688 3.620220 2.358994 3.017030 27 C 6.426980 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672500 29 C 7.832706 3.614266 2.349193 4.946107 5.145497 30 C 6.919359 2.344028 3.605184 4.795351 4.708690 31 C 5.605977 1.357526 4.059273 3.681915 3.680169 32 H 8.027194 6.925419 6.840166 4.788861 3.125870 33 H 6.817604 3.433984 5.039765 4.293904 2.133864 34 H 4.129598 4.774444 5.744028 0.976566 3.221747 35 H 2.845340 2.276340 6.218721 3.354444 4.120134 36 H 2.454349 7.240259 10.612938 6.055106 6.874762 37 H 4.424470 8.703781 11.370040 6.580949 7.283160 38 H 6.770438 10.780639 12.692944 7.986074 8.780101 39 H 7.115399 9.737023 9.783826 5.805853 7.448838 40 H 4.918648 7.365366 7.994605 3.638761 5.615894 41 H 6.570626 4.507643 2.585363 2.258271 3.774905 42 H 8.864407 4.503506 2.589255 5.988863 6.112942 43 H 7.354130 2.554271 4.505625 5.761816 5.435903 44 H 4.186242 2.294825 6.136807 3.358537 2.074346 45 H 3.532766 3.821736 6.767376 2.726183 2.042325 46 H 4.196425 4.643692 5.470447 2.617547 5.175024 47 H 3.436267 4.390955 6.571119 3.936941 5.960281 48 H 4.593236 3.475725 4.882342 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433572 6.421716 0.000000 9 N 9.140560 11.220758 7.629016 0.000000 10 C 1.317434 1.358423 5.724897 9.903802 0.000000 11 C 2.200994 1.318668 5.660006 11.303679 2.087024 12 C 2.437581 3.602458 3.365355 10.022227 3.475125 13 C 3.303477 4.415656 2.969723 10.005795 4.296301 14 C 4.612444 5.899012 2.477096 10.046990 5.730593 15 C 5.741401 6.934309 3.180418 10.373493 6.784851 16 C 4.718835 6.436027 1.300248 8.886052 5.988513 17 C 6.051443 8.058592 2.302734 7.749850 7.363949 18 C 5.247951 7.370251 1.381593 6.857718 6.549599 19 C 8.214380 10.353485 6.488913 1.157220 9.063315 20 C 5.621258 7.855851 2.467293 5.384142 6.838746 21 C 6.523820 8.771595 3.729670 4.825820 7.696227 22 C 7.239428 9.484544 4.874555 3.504900 8.302522 23 C 7.161424 9.367072 5.086922 2.591465 8.131497 24 C 6.346350 8.512027 4.253891 3.506461 7.319911 25 C 5.523856 7.717504 2.875534 4.827909 6.632554 26 C 4.034170 4.378969 4.429817 11.345655 4.667256 27 C 4.409645 4.486980 5.192895 11.526331 4.793367 28 C 5.493266 5.065062 6.538875 12.842704 5.642457 29 C 6.183154 5.524646 7.208201 13.923976 6.315784 30 C 5.922265 5.433296 6.683943 13.784519 6.220317 31 C 4.914841 4.879244 5.358008 12.559792 5.444253 32 H 2.098004 2.150684 6.344557 9.601207 1.080948 33 H 3.229866 2.145189 6.157202 12.251879 3.146155 34 H 3.230476 5.010931 1.933013 8.156673 4.366462 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924928 8.953018 3.344975 7.700964 8.222018 37 H 6.892877 9.094209 4.065641 5.629525 8.089882 38 H 8.066751 10.291183 5.831109 3.485881 9.097221 39 H 6.604281 8.657441 4.894092 3.488858 7.457370 40 H 5.119223 7.208161 2.530726 5.641237 6.206070 41 H 4.201996 4.550501 4.944997 10.729438 4.595766 42 H 7.129332 6.249626 8.280944 14.926803 7.140273 43 H 6.715137 6.103012 7.438730 14.689736 6.986875 44 H 3.263699 3.958505 4.077603 10.951258 4.120688 45 H 2.520374 4.181391 2.755498 9.195468 3.746157 46 H 5.635923 6.957632 3.005699 9.656262 6.662363 47 H 6.638056 7.923502 3.472883 10.549266 7.743678 48 H 6.092836 6.951968 4.187340 11.338525 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976450 2.526697 1.506845 2.481720 17 C 7.236334 4.808027 4.826085 3.916754 4.665904 18 C 6.680744 4.390956 4.277088 3.673235 4.351176 19 C 10.349768 8.951825 8.927776 8.921263 9.276816 20 C 7.383738 5.363038 5.287829 4.937674 5.488930 21 C 8.362281 6.396926 6.525160 6.143797 6.775061 22 C 9.233748 7.471593 7.589840 7.341019 7.892033 23 C 9.233202 7.660977 7.624630 7.539661 7.941792 24 C 8.356072 6.823537 6.599969 6.600224 6.884428 25 C 7.388663 5.631551 5.348172 5.240418 5.573895 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728501 3.582607 2.535950 3.621160 3.663567 28 C 4.389199 4.717835 3.805916 4.764108 4.653954 29 C 4.697239 5.075126 4.347948 5.118543 5.094463 30 C 4.367897 4.385601 3.844190 4.417132 4.637190 31 C 3.678107 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591017 4.876494 5.919298 34 H 4.378170 2.658186 1.930825 2.489937 3.085995 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159765 5.769100 5.885540 4.952577 5.662559 37 H 8.604589 6.548524 6.813245 6.306122 7.047895 38 H 10.066933 8.330077 8.549205 8.270335 8.869593 39 H 8.604236 7.280137 6.942046 7.076631 7.227341 40 H 6.845739 5.148848 4.635767 4.618396 4.802823 41 H 4.016007 3.827847 2.732285 3.865171 3.817037 42 H 5.527468 6.121989 5.430737 6.168617 6.057673 43 H 5.013230 5.061997 4.689608 5.088482 5.348193 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220290 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434246 2.792678 24 C 5.541633 4.933510 3.763055 2.452704 2.418695 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254602 5.764201 10.295909 6.771167 27 C 4.878296 7.245450 6.566107 10.540949 7.384106 28 C 6.127901 8.532493 7.914708 11.877403 8.761553 29 C 6.575930 8.988850 8.556217 12.919438 9.553524 30 C 5.869397 8.216841 7.963501 12.729700 9.095427 31 C 4.530375 6.859195 6.612003 11.484816 7.766190 32 H 6.772557 7.962710 7.060494 8.854816 7.138083 33 H 5.741491 7.651093 7.229804 11.268239 8.081982 34 H 2.451168 4.201297 3.186767 7.100563 3.790041 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742420 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644700 2.672084 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054214 9.631882 13.937846 10.623508 43 H 6.509480 8.771558 8.658742 13.616886 9.865588 44 H 3.391316 5.163523 5.013867 9.865016 6.126698 45 H 2.566223 3.952355 3.545705 8.111456 4.479864 46 H 2.769555 4.794074 4.199597 8.596564 5.102664 47 H 2.685486 4.465481 4.391185 9.443535 5.585738 48 H 3.436835 5.699230 5.407529 10.257508 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035565 9.075592 9.032093 7.931303 6.723586 27 C 8.708493 9.616669 9.375173 8.161172 7.077497 28 C 10.088622 10.998323 10.734665 9.499889 8.439016 29 C 10.842935 11.851611 11.714369 10.535087 9.393708 30 C 10.318467 11.425873 11.450526 10.366126 9.137310 31 C 8.964450 10.094436 10.178191 9.144791 7.885525 32 H 7.904208 8.342040 8.066692 7.310077 6.814921 33 H 9.087700 10.044230 10.101202 9.207109 8.159316 34 H 5.113535 6.002983 5.845743 4.732432 3.546464 35 H 6.797439 8.066001 8.394746 7.543188 6.170655 36 H 2.929046 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271292 9.065222 8.692092 7.425259 6.442477 42 H 11.919782 12.917791 12.752301 11.552666 10.432640 43 H 11.041161 12.200667 12.309055 11.271468 10.010185 44 H 7.081471 8.234122 8.545229 7.775794 6.546577 45 H 5.411413 6.506035 6.802108 6.089298 4.906407 46 H 6.455905 7.444825 7.324644 6.170899 4.939766 47 H 6.780480 7.938247 8.093217 7.130907 5.817614 48 H 7.837398 8.942067 8.944583 7.837199 6.554269 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628043 6.451513 7.214094 7.222855 33 H 3.154582 3.663399 4.068295 4.068386 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036019 4.987788 5.044226 4.092297 36 H 7.308896 8.320943 9.602675 10.028795 9.212815 37 H 8.334113 9.147331 10.513002 11.153237 10.504676 38 H 10.051023 10.637738 12.021073 12.844276 12.372083 39 H 8.156056 8.202225 9.488779 10.616725 10.588998 40 H 5.909382 6.146859 7.486522 8.491062 8.327096 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982126 4.913688 4.968192 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319655 3.649660 4.729939 5.436240 5.220047 47 H 4.008905 4.725186 5.635942 5.959919 5.408478 48 H 2.672602 3.194833 3.928992 4.239614 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996800 4.958494 0.000000 35 H 2.825993 7.126517 4.790436 3.490808 0.000000 36 H 7.857970 8.771428 8.579783 5.241501 5.210259 37 H 9.129029 8.364889 9.264267 5.641449 6.806730 38 H 11.025355 9.094083 10.880886 7.025224 8.932638 39 H 9.443135 7.358092 9.480540 5.016893 8.082119 40 H 7.133622 6.456077 7.577571 2.763029 5.631871 41 H 3.363282 5.287719 4.219917 3.180649 4.520110 42 H 3.383830 7.994881 4.832783 6.932983 6.050646 43 H 2.132291 8.009853 4.112017 6.554897 4.560611 44 H 2.795305 5.157570 2.687343 3.642215 2.566844 45 H 4.096929 4.596038 3.788581 2.556635 3.026866 46 H 4.243608 7.405490 6.247123 2.661307 3.059937 47 H 4.431360 8.590074 6.841757 3.892250 2.515895 48 H 3.072647 7.889573 5.747165 3.761487 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821440 10.108602 7.363633 5.465925 42 H 11.090125 12.235542 13.915606 11.593440 9.509811 43 H 9.718457 11.143403 13.114932 11.547324 9.242519 44 H 6.059208 7.091772 9.038674 8.290331 6.108980 45 H 4.860844 5.513416 7.322367 6.659520 4.598461 46 H 5.801919 6.886821 8.469243 6.397715 4.060270 47 H 5.352706 6.962125 8.866998 7.550197 5.159883 48 H 6.692482 8.111262 9.929693 8.104822 5.718814 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508141 0.000000 45 H 4.571877 7.185464 6.066507 1.770685 0.000000 46 H 3.490951 6.390443 6.053685 4.763554 4.408174 47 H 4.893989 6.873575 5.987128 4.914533 4.827103 48 H 3.557202 5.135112 4.549723 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780129952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000016 -0.000006 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3282 3001. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000205 -0.000000100 2 9 0.000000186 0.000000747 0.000000411 3 9 0.000000020 0.000000653 0.000000171 4 8 -0.000000051 0.000000114 -0.000000057 5 7 0.000000365 -0.000000195 0.000000547 6 7 0.000000208 -0.000000280 0.000000306 7 7 0.000000596 -0.000000168 0.000000657 8 7 -0.000000110 -0.000000071 -0.000000135 9 7 -0.000000414 -0.000001507 -0.000000635 10 6 0.000000394 -0.000000279 0.000000485 11 6 0.000000388 0.000000109 0.000000558 12 6 0.000000239 0.000000235 0.000000328 13 6 0.000000096 0.000000153 0.000000118 14 6 -0.000000037 0.000000414 -0.000000047 15 6 -0.000000192 0.000000475 -0.000000251 16 6 -0.000000124 0.000000180 -0.000000130 17 6 -0.000000025 -0.000000138 -0.000000191 18 6 -0.000000226 -0.000000233 -0.000000164 19 6 -0.000000526 -0.000001191 -0.000000726 20 6 -0.000000229 -0.000000479 -0.000000445 21 6 -0.000000211 -0.000000717 -0.000000298 22 6 -0.000000322 -0.000000929 -0.000000403 23 6 -0.000000333 -0.000001009 -0.000000544 24 6 -0.000000350 -0.000000811 -0.000000508 25 6 -0.000000322 -0.000000529 -0.000000383 26 6 0.000000149 0.000000459 0.000000187 27 6 -0.000000008 0.000000479 0.000000190 28 6 0.000000203 0.000000661 0.000000053 29 6 0.000000198 0.000000856 0.000000383 30 6 0.000000222 0.000000898 0.000000401 31 6 0.000000328 0.000000645 0.000000211 32 1 0.000000391 -0.000000563 0.000000516 33 1 0.000000472 0.000000250 0.000000641 34 1 -0.000000074 -0.000000040 -0.000000088 35 1 0.000000072 0.000000503 0.000000109 36 1 -0.000000186 -0.000000176 -0.000000231 37 1 -0.000000188 -0.000000636 -0.000000268 38 1 -0.000000293 -0.000001077 -0.000000464 39 1 -0.000000426 -0.000000851 -0.000000584 40 1 -0.000000297 -0.000000422 -0.000000407 41 1 0.000000017 0.000000280 0.000000029 42 1 0.000000253 0.000001021 0.000000366 43 1 0.000000342 0.000001044 0.000000488 44 1 0.000000327 0.000000237 0.000000455 45 1 0.000000199 -0.000000049 0.000000223 46 1 -0.000000259 0.000000402 -0.000000315 47 1 -0.000000248 0.000000621 -0.000000307 48 1 -0.000000156 0.000000708 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 84 DE= -4.46D-11 DEPred=-3.38D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00259 0.00297 0.00319 0.00369 0.00786 Eigenvalues --- 0.00854 0.01012 0.01087 0.01567 0.01657 Eigenvalues --- 0.01827 0.01929 0.02008 0.02111 0.02126 Eigenvalues --- 0.02176 0.02191 0.02211 0.02225 0.02233 Eigenvalues --- 0.02237 0.02247 0.02259 0.02263 0.02274 Eigenvalues --- 0.02293 0.02300 0.02331 0.02348 0.02451 Eigenvalues --- 0.02516 0.02705 0.03101 0.03311 0.04461 Eigenvalues --- 0.04821 0.04941 0.05133 0.05454 0.05525 Eigenvalues --- 0.05615 0.05971 0.06657 0.06945 0.07052 Eigenvalues --- 0.07355 0.08467 0.08664 0.09526 0.12503 Eigenvalues --- 0.15039 0.15522 0.15729 0.15882 0.15952 Eigenvalues --- 0.15984 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16018 0.16063 0.16189 0.17374 0.17981 Eigenvalues --- 0.19057 0.19172 0.20853 0.21950 0.22077 Eigenvalues --- 0.22782 0.23053 0.23149 0.23434 0.23709 Eigenvalues --- 0.24134 0.24336 0.24761 0.24938 0.24990 Eigenvalues --- 0.25085 0.25619 0.25775 0.26240 0.26700 Eigenvalues --- 0.28647 0.29548 0.29852 0.30239 0.31493 Eigenvalues --- 0.33259 0.33832 0.34042 0.34550 0.34698 Eigenvalues --- 0.34777 0.34971 0.35037 0.35489 0.35495 Eigenvalues --- 0.35552 0.35570 0.35598 0.35609 0.35631 Eigenvalues --- 0.35942 0.36067 0.36275 0.36371 0.36669 Eigenvalues --- 0.38381 0.40367 0.41091 0.42752 0.43144 Eigenvalues --- 0.43316 0.43730 0.46126 0.46185 0.46609 Eigenvalues --- 0.47210 0.47327 0.47797 0.47989 0.48175 Eigenvalues --- 0.48537 0.49087 0.50659 0.51091 0.51692 Eigenvalues --- 0.52617 0.53587 0.53975 0.55744 0.60079 Eigenvalues --- 0.64131 0.67196 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.70781729D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58999697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.206107D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927022 6.670893 2 9 0 -1.997757 10.815090 2.821747 3 9 0 2.359744 9.388043 -0.061912 4 8 0 1.085625 8.421240 4.461234 5 7 0 1.126770 11.192985 5.092108 6 7 0 2.133669 10.914654 5.950887 7 7 0 2.715828 12.606092 4.574907 8 7 0 -0.490484 7.381933 6.489618 9 7 0 3.766029 4.254071 11.994204 10 6 0 3.058701 11.785223 5.601515 11 6 0 1.495592 12.200622 4.282500 12 6 0 -0.102813 10.427997 5.112370 13 6 0 -0.055575 9.191728 4.175585 14 6 0 -1.349482 8.336413 4.371341 15 6 0 -1.363214 7.113827 3.443057 16 6 0 -1.475574 7.878473 5.801367 17 6 0 -2.192673 7.231317 8.033138 18 6 0 -0.873235 7.015048 7.765430 19 6 0 2.984002 4.723201 11.281808 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114144 6.374126 10.060771 22 6 0 0.817845 5.812391 10.915237 23 6 0 2.013697 5.303864 10.399538 24 6 0 2.264833 5.364888 9.026417 25 6 0 1.323773 5.925793 8.179832 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174698 9.300938 1.960739 28 6 0 1.276529 9.742011 0.653131 29 6 0 0.310461 10.530605 0.055140 30 6 0 -0.801523 10.887482 0.807236 31 6 0 -0.900506 10.445491 2.113005 32 1 0 4.012330 11.835289 6.108005 33 1 0 0.851225 12.602841 3.514211 34 1 0 0.925571 7.985650 5.320493 35 1 0 -2.207848 8.969389 4.137411 36 1 0 -2.742829 7.006215 8.933925 37 1 0 -1.027320 6.785519 10.475284 38 1 0 0.628416 5.772816 11.981488 39 1 0 3.192711 4.971066 8.628293 40 1 0 1.513357 5.968208 7.114578 41 1 0 1.952443 8.686512 2.392891 42 1 0 0.429442 10.854613 -0.971499 43 1 0 -1.592427 11.502721 0.395397 44 1 0 -0.928570 11.082707 4.834567 45 1 0 -0.245214 10.104488 6.142786 46 1 0 -0.478087 6.499644 3.616352 47 1 0 -2.251510 6.506131 3.627330 48 1 0 -1.372642 7.422596 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476891 3.880723 5.598389 2.842933 0.000000 6 N 5.963114 5.183640 6.207690 3.087811 1.352338 7 N 7.660944 5.338459 5.655327 4.492602 2.188486 8 N 2.551573 5.245162 7.420972 2.771032 4.369515 9 N 9.342946 12.664998 13.178970 9.016401 10.136723 10 C 7.242484 5.851157 6.189461 4.063207 2.083890 11 C 6.630849 4.031995 5.247026 3.805752 1.344183 12 C 4.116096 2.997934 5.823993 2.421454 1.448272 13 C 4.044521 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994219 5.875204 2.438242 3.848550 15 C 3.699064 3.806313 5.596185 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273317 17 C 1.718774 6.327718 9.534453 4.992159 5.946694 18 C 2.540405 6.335999 8.794916 4.090503 5.348068 19 C 8.188604 11.554293 12.281305 7.987462 9.144387 20 C 3.985330 7.619287 9.498259 4.765174 6.046811 21 C 4.700654 8.699060 10.847698 6.081524 7.031990 22 C 6.073185 9.922661 11.647341 6.966487 7.934423 23 C 6.759169 10.192562 11.235757 6.770732 7.977294 24 C 6.291674 9.293671 9.939443 5.618960 7.123250 25 C 4.977411 7.977899 8.999265 4.484633 6.108696 26 C 5.271427 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919360 2.344028 3.605184 4.795351 4.708691 31 C 5.605979 1.357526 4.059273 3.681915 3.680170 32 H 8.027197 6.925421 6.840171 4.788861 3.125870 33 H 6.817610 3.433986 5.039763 4.293901 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221745 35 H 2.845340 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240262 10.612938 6.055107 6.874766 37 H 4.424470 8.703782 11.370042 6.580951 7.283162 38 H 6.770438 10.780639 12.692946 7.986076 8.780100 39 H 7.115400 9.737020 9.783824 5.805850 7.448826 40 H 4.918649 7.365364 7.994602 3.638757 5.615882 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112944 43 H 7.354133 2.554271 4.505625 5.761816 5.435904 44 H 4.186248 2.294826 6.136807 3.358537 2.074346 45 H 3.532771 3.821736 6.767376 2.726183 2.042325 46 H 4.196422 4.643692 5.470445 2.617547 5.175024 47 H 3.436261 4.390955 6.571118 3.936942 5.960281 48 H 4.593232 3.475724 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140549 11.220746 7.629017 0.000000 10 C 1.317434 1.358423 5.724892 9.903788 0.000000 11 C 2.200994 1.318668 5.660003 11.303670 2.087024 12 C 2.437581 3.602458 3.365353 10.022222 3.475125 13 C 3.303478 4.415656 2.969722 10.005794 4.296301 14 C 4.612444 5.899012 2.477097 10.046990 5.730593 15 C 5.741402 6.934309 3.180421 10.373498 6.784851 16 C 4.718834 6.436027 1.300248 8.886053 5.988513 17 C 6.051444 8.058594 2.302734 7.749850 7.363950 18 C 5.247949 7.370250 1.381593 6.857718 6.549596 19 C 8.214370 10.353473 6.488913 1.157220 9.063302 20 C 5.621252 7.855846 2.467293 5.384142 6.838740 21 C 6.523818 8.771593 3.729670 4.825820 7.696224 22 C 7.239423 9.484539 4.874555 3.504900 8.302517 23 C 7.161415 9.367062 5.086922 2.591465 8.131486 24 C 6.346337 8.512013 4.253891 3.506461 7.319896 25 C 5.523845 7.717493 2.875534 4.827909 6.632542 26 C 4.034172 4.378970 4.429817 11.345654 4.667258 27 C 4.409648 4.486981 5.192895 11.526330 4.793369 28 C 5.493269 5.065064 6.538875 12.842703 5.642460 29 C 6.183157 5.524648 7.208201 13.923975 6.315788 30 C 5.922267 5.433298 6.683943 13.784518 6.220320 31 C 4.914843 4.879246 5.358008 12.559791 5.444255 32 H 2.098004 2.150684 6.344552 9.601191 1.080948 33 H 3.229866 2.145189 6.157200 12.251871 3.146155 34 H 3.230474 5.010928 1.933013 8.156672 4.366459 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924930 8.953022 3.344975 7.700964 8.222020 37 H 6.892879 9.094211 4.065641 5.629525 8.089884 38 H 8.066749 10.291180 5.831109 3.485881 9.097218 39 H 6.604265 8.657423 4.894092 3.488858 7.457351 40 H 5.119208 7.208146 2.530726 5.641237 6.206054 41 H 4.201999 4.550500 4.944996 10.729438 4.595768 42 H 7.129335 6.249629 8.280944 14.926802 7.140277 43 H 6.715139 6.103015 7.438730 14.689735 6.986878 44 H 3.263698 3.958505 4.077602 10.951253 4.120688 45 H 2.520373 4.181391 2.755496 9.195463 3.746157 46 H 5.635924 6.957631 3.005702 9.656269 6.662363 47 H 6.638057 7.923501 3.472886 10.549272 7.743678 48 H 6.092838 6.951969 4.187342 11.338530 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976451 2.526698 1.506845 2.481720 17 C 7.236337 4.808030 4.826086 3.916754 4.665903 18 C 6.680743 4.390956 4.277089 3.673235 4.351178 19 C 10.349759 8.951820 8.927775 8.921263 9.276821 20 C 7.383734 5.363037 5.287828 4.937674 5.488932 21 C 8.362280 6.396926 6.525160 6.143797 6.775063 22 C 9.233745 7.471592 7.589841 7.341019 7.892036 23 C 9.233194 7.660973 7.624629 7.539662 7.941796 24 C 8.356061 6.823532 6.599967 6.600225 6.884433 25 C 7.388654 5.631546 5.348170 5.240418 5.573900 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728500 3.582607 2.535950 3.621159 3.663566 28 C 4.389200 4.717836 3.805916 4.764108 4.653953 29 C 4.697240 5.075126 4.347948 5.118543 5.094462 30 C 4.367898 4.385602 3.844191 4.417132 4.637189 31 C 3.678109 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591016 4.876494 5.919297 34 H 4.378167 2.658185 1.930825 2.489938 3.085997 35 H 4.917051 2.740302 2.164064 1.091867 2.153751 36 H 8.159770 5.769104 5.885541 4.952577 5.662557 37 H 8.604592 6.548527 6.813247 6.306123 7.047896 38 H 10.066931 8.330077 8.549206 8.270336 8.869595 39 H 8.604221 7.280130 6.942042 7.076632 7.227347 40 H 6.845726 5.148840 4.635763 4.618397 4.802829 41 H 4.016006 3.827847 2.732284 3.865170 3.817036 42 H 5.527469 6.121990 5.430737 6.168617 6.057673 43 H 5.013232 5.061997 4.689608 5.088483 5.348192 44 H 2.726000 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069622 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792679 24 C 5.541634 4.933510 3.763055 2.452704 2.418695 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295908 6.771166 27 C 4.878296 7.245450 6.566107 10.540948 7.384105 28 C 6.127901 8.532493 7.914708 11.877402 8.761553 29 C 6.575930 8.988850 8.556217 12.919437 9.553524 30 C 5.869397 8.216842 7.963501 12.729699 9.095427 31 C 4.530375 6.859197 6.612004 11.484815 7.766190 32 H 6.772556 7.962710 7.060491 8.854801 7.138076 33 H 5.741492 7.651097 7.229803 11.268231 8.081979 34 H 2.451168 4.201298 3.186767 7.100563 3.790041 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672084 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901218 7.149262 6.296223 9.786970 6.927984 42 H 7.639254 10.054215 9.631882 13.937845 10.623507 43 H 6.509481 8.771560 8.658743 13.616884 9.865588 44 H 3.391317 5.163527 5.013868 9.865012 6.126697 45 H 2.566223 3.952359 3.545705 8.111451 4.479861 46 H 2.769555 4.794074 4.199599 8.596571 5.102668 47 H 2.685486 4.465478 4.391186 9.443541 5.585740 48 H 3.436835 5.699229 5.407530 10.257512 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035566 9.075593 9.032092 7.931301 6.723584 27 C 8.708494 9.616670 9.375172 8.161170 7.077496 28 C 10.088623 10.998323 10.734664 9.499888 8.439015 29 C 10.842936 11.851611 11.714368 10.535085 9.393706 30 C 10.318468 11.425874 11.450525 10.366124 9.137309 31 C 8.964450 10.094436 10.178190 9.144789 7.885523 32 H 7.904205 8.342033 8.066679 7.310060 6.814907 33 H 9.087699 10.044228 10.101196 9.207099 8.159307 34 H 5.113536 6.002984 5.845742 4.732429 3.546462 35 H 6.797439 8.066001 8.394746 7.543187 6.170655 36 H 2.929045 4.246082 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271293 9.065222 8.692092 7.425257 6.442474 42 H 11.919783 12.917792 12.752301 11.552665 10.432638 43 H 11.041162 12.200668 12.309054 11.271466 10.010183 44 H 7.081471 8.234121 8.545226 7.775789 6.546572 45 H 5.411413 6.506034 6.802104 6.089292 4.906401 46 H 6.455908 7.444829 7.324650 6.170906 4.939772 47 H 6.780481 7.938249 8.093222 7.130913 5.817620 48 H 7.837399 8.942070 8.944587 7.837204 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628047 6.451517 7.214098 7.222858 33 H 3.154581 3.663396 4.068293 4.068385 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308897 8.320943 9.602675 10.028795 9.212816 37 H 8.334115 9.147333 10.513004 11.153239 10.504677 38 H 10.051024 10.637739 12.021074 12.844277 12.372084 39 H 8.156053 8.202222 9.488776 10.616723 10.588996 40 H 5.909379 6.146856 7.486519 8.491059 8.327094 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913688 4.968193 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649658 4.729937 5.436239 5.220045 47 H 4.008904 4.725185 5.635942 5.959919 5.408478 48 H 2.672602 3.194833 3.928992 4.239613 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482865 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996797 4.958491 0.000000 35 H 2.825994 7.126517 4.790437 3.490808 0.000000 36 H 7.857972 8.771429 8.579787 5.241502 5.210259 37 H 9.129030 8.364890 9.264271 5.641451 6.806729 38 H 11.025355 9.094078 10.880886 7.025225 8.932637 39 H 9.443132 7.358070 9.480527 5.016890 8.082118 40 H 7.133620 6.456059 7.577560 2.763025 5.631871 41 H 3.363282 5.287722 4.219914 3.180649 4.520110 42 H 3.383830 7.994885 4.832783 6.932983 6.050647 43 H 2.132291 8.009856 4.112018 6.554897 4.560613 44 H 2.795305 5.157569 2.687344 3.642214 2.566845 45 H 4.096929 4.596038 3.788582 2.556634 3.026865 46 H 4.243607 7.405491 6.247121 2.661309 3.059937 47 H 4.431360 8.590074 6.841757 3.892251 2.515895 48 H 3.072646 7.889574 5.747164 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821442 10.108603 7.363630 5.465921 42 H 11.090126 12.235543 13.915607 11.593437 9.509809 43 H 9.718459 11.143404 13.114933 11.547322 9.242517 44 H 6.059213 7.091775 9.038674 8.290324 6.108974 45 H 4.860848 5.513419 7.322367 6.659512 4.598453 46 H 5.801918 6.886823 8.469246 6.397723 4.060278 47 H 5.352703 6.962124 8.867000 7.550205 5.159891 48 H 6.692480 8.111262 9.929695 8.104828 5.718820 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490949 6.390441 6.053684 4.763554 4.408174 47 H 4.893988 6.873575 5.987127 4.914534 4.827103 48 H 3.557202 5.135111 4.549721 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780464596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000255 -0.000000072 2 9 0.000000209 0.000000712 0.000000405 3 9 0.000000067 0.000000655 0.000000145 4 8 -0.000000013 0.000000074 -0.000000012 5 7 0.000000333 -0.000000079 0.000000540 6 7 0.000000308 -0.000000298 0.000000260 7 7 0.000000549 -0.000000080 0.000000721 8 7 -0.000000157 -0.000000137 -0.000000153 9 7 -0.000000531 -0.000001460 -0.000000758 10 6 0.000000351 -0.000000369 0.000000515 11 6 0.000000408 -0.000000008 0.000000533 12 6 0.000000256 0.000000123 0.000000304 13 6 0.000000084 0.000000266 0.000000101 14 6 -0.000000042 0.000000356 -0.000000028 15 6 -0.000000180 0.000000536 -0.000000217 16 6 -0.000000059 0.000000170 -0.000000099 17 6 -0.000000085 -0.000000093 -0.000000176 18 6 -0.000000145 -0.000000228 -0.000000229 19 6 -0.000000245 -0.000001350 -0.000000448 20 6 -0.000000236 -0.000000479 -0.000000377 21 6 -0.000000238 -0.000000635 -0.000000406 22 6 -0.000000388 -0.000000878 -0.000000379 23 6 -0.000000411 -0.000000977 -0.000000581 24 6 -0.000000370 -0.000000819 -0.000000661 25 6 -0.000000361 -0.000000553 -0.000000407 26 6 0.000000076 0.000000484 0.000000210 27 6 0.000000072 0.000000470 0.000000137 28 6 0.000000157 0.000000649 0.000000154 29 6 0.000000181 0.000000881 0.000000332 30 6 0.000000247 0.000000873 0.000000393 31 6 0.000000310 0.000000656 0.000000256 32 1 0.000000404 -0.000000546 0.000000504 33 1 0.000000459 0.000000273 0.000000627 34 1 -0.000000072 -0.000000046 -0.000000095 35 1 0.000000042 0.000000517 0.000000084 36 1 -0.000000170 -0.000000172 -0.000000225 37 1 -0.000000169 -0.000000630 -0.000000261 38 1 -0.000000285 -0.000001081 -0.000000417 39 1 -0.000000400 -0.000000881 -0.000000579 40 1 -0.000000299 -0.000000420 -0.000000399 41 1 0.000000014 0.000000300 0.000000019 42 1 0.000000247 0.000001018 0.000000374 43 1 0.000000333 0.000001036 0.000000488 44 1 0.000000298 0.000000254 0.000000414 45 1 0.000000191 -0.000000039 0.000000255 46 1 -0.000000254 0.000000394 -0.000000317 47 1 -0.000000253 0.000000608 -0.000000310 48 1 -0.000000149 0.000000695 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001460 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000046 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 85 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00284 0.00348 0.00364 0.00786 Eigenvalues --- 0.00847 0.01010 0.01125 0.01547 0.01659 Eigenvalues --- 0.01828 0.01920 0.01996 0.02110 0.02125 Eigenvalues --- 0.02176 0.02192 0.02211 0.02226 0.02234 Eigenvalues --- 0.02237 0.02245 0.02259 0.02263 0.02275 Eigenvalues --- 0.02293 0.02301 0.02320 0.02346 0.02447 Eigenvalues --- 0.02520 0.02710 0.03133 0.03313 0.04459 Eigenvalues --- 0.04853 0.04887 0.05146 0.05458 0.05530 Eigenvalues --- 0.05614 0.05981 0.06670 0.06933 0.07022 Eigenvalues --- 0.07376 0.08468 0.08671 0.09522 0.12538 Eigenvalues --- 0.15058 0.15669 0.15688 0.15879 0.15953 Eigenvalues --- 0.15985 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16019 0.16062 0.16174 0.17354 0.17962 Eigenvalues --- 0.19105 0.19249 0.20901 0.21968 0.22145 Eigenvalues --- 0.22800 0.23082 0.23153 0.23415 0.23710 Eigenvalues --- 0.24119 0.24291 0.24767 0.24940 0.24991 Eigenvalues --- 0.25087 0.25686 0.25792 0.26262 0.26737 Eigenvalues --- 0.28630 0.29548 0.29832 0.30218 0.31318 Eigenvalues --- 0.33251 0.33795 0.34058 0.34535 0.34699 Eigenvalues --- 0.34759 0.34975 0.35047 0.35482 0.35518 Eigenvalues --- 0.35562 0.35576 0.35595 0.35609 0.35638 Eigenvalues --- 0.35944 0.36073 0.36292 0.36349 0.36924 Eigenvalues --- 0.38355 0.40307 0.41105 0.42763 0.43159 Eigenvalues --- 0.43408 0.43758 0.46131 0.46368 0.46606 Eigenvalues --- 0.47230 0.47333 0.47850 0.47919 0.48182 Eigenvalues --- 0.48538 0.49142 0.50793 0.51055 0.51846 Eigenvalues --- 0.52621 0.53774 0.53970 0.55861 0.60165 Eigenvalues --- 0.64259 0.67183 1.30209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.90155424D-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= 1.65305554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95432 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78482 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64039 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 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0.00000 0.00765 D84 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14131 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 -0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 -0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00674 0.00000 0.00000 0.00000 0.00000 0.00675 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.800115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976524 7.927102 6.670922 2 9 0 -1.997778 10.815044 2.821714 3 9 0 2.359789 9.388076 -0.061885 4 8 0 1.085639 8.421276 4.461256 5 7 0 1.126726 11.193023 5.092108 6 7 0 2.133614 10.914721 5.950911 7 7 0 2.715771 12.606148 4.574917 8 7 0 -0.490478 7.381918 6.489614 9 7 0 3.766004 4.253950 11.994161 10 6 0 3.058637 11.785301 5.601545 11 6 0 1.495547 12.200654 4.282492 12 6 0 -0.102845 10.428015 5.112360 13 6 0 -0.055573 9.191739 4.175588 14 6 0 -1.349467 8.336400 4.371339 15 6 0 -1.363161 7.113802 3.443072 16 6 0 -1.475563 7.878481 5.801371 17 6 0 -2.192645 7.231395 8.033167 18 6 0 -0.873220 7.015071 7.765439 19 6 0 2.983984 4.723107 11.281775 20 6 0 0.122021 6.432872 8.683169 21 6 0 -0.114084 6.374215 10.060783 22 6 0 0.817897 5.812451 10.915239 23 6 0 2.013687 5.303802 10.399516 24 6 0 2.264771 5.364735 9.026381 25 6 0 1.323720 5.925671 8.179806 26 6 0 0.065320 9.651161 2.725980 27 6 0 1.174722 9.300958 1.960754 28 6 0 1.276557 9.742022 0.653144 29 6 0 0.310477 10.530588 0.055134 30 6 0 -0.801524 10.887446 0.807215 31 6 0 -0.900511 10.445464 2.112987 32 1 0 4.012256 11.835391 6.108052 33 1 0 0.851189 12.602850 3.514184 34 1 0 0.925578 7.985672 5.320506 35 1 0 -2.207843 8.969356 4.137391 36 1 0 -2.742793 7.006326 8.933968 37 1 0 -1.027210 6.785703 10.475312 38 1 0 0.628510 5.772947 11.981501 39 1 0 3.192601 4.970818 8.628239 40 1 0 1.513262 5.968018 7.114542 41 1 0 1.952477 8.686555 2.392921 42 1 0 0.429462 10.854591 -0.971505 43 1 0 -1.592438 11.502662 0.395363 44 1 0 -0.928609 11.082709 4.834539 45 1 0 -0.245255 10.104516 6.142778 46 1 0 -0.478026 6.499639 3.616388 47 1 0 -2.251448 6.506091 3.627341 48 1 0 -1.372581 7.422557 2.396467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910657 0.000000 3 F 8.714434 5.416620 0.000000 4 O 4.650591 4.233873 4.797600 0.000000 5 N 5.476820 3.880733 5.598386 2.842929 0.000000 6 N 5.963036 5.183648 6.207698 3.087814 1.352338 7 N 7.660870 5.338476 5.655320 4.492595 2.188487 8 N 2.551573 5.245169 7.420972 2.771037 4.369542 9 N 9.342944 12.665028 13.178958 9.016408 10.136807 10 C 7.242405 5.851170 6.189468 4.063206 2.083890 11 C 6.630781 4.032011 5.247011 3.805743 1.344183 12 C 4.116031 2.997937 5.823989 2.421453 1.448272 13 C 4.044496 2.870584 4.881465 1.406266 2.498595 14 C 2.846563 2.994214 5.875208 2.438243 3.848549 15 C 3.699109 3.806313 5.596195 2.956824 5.055581 16 C 1.735330 4.215977 7.167047 2.941137 4.273307 17 C 1.718775 6.327698 9.534453 4.992145 5.946642 18 C 2.540405 6.335996 8.794913 4.090497 5.348062 19 C 8.188602 11.554319 12.281293 7.987468 9.144463 20 C 3.985329 7.619294 9.498253 4.765171 6.046833 21 C 4.700658 8.699045 10.847664 6.081488 7.031945 22 C 6.073188 9.922657 11.647308 6.966459 7.934405 23 C 6.759167 10.192582 11.235746 6.770735 7.977356 24 C 6.291668 9.293712 9.939460 5.618999 7.123383 25 C 4.977404 7.977936 8.999286 4.484678 6.108820 26 C 5.271410 2.370688 3.620220 2.358994 3.017032 27 C 6.426975 3.619180 2.345856 2.652223 3.658906 28 C 7.589222 4.071283 1.345338 4.035163 4.672500 29 C 7.832698 3.614266 2.349193 4.946108 5.145502 30 C 6.919343 2.344028 3.605184 4.795351 4.708698 31 C 5.605956 1.357526 4.059272 3.681915 3.680177 32 H 8.027116 6.925434 6.840184 4.788863 3.125870 33 H 6.817551 3.434003 5.039733 4.293888 2.133865 34 H 4.129582 4.774445 5.744026 0.976566 3.221759 35 H 2.845337 2.276334 6.218721 3.354445 4.120137 36 H 2.454351 7.240237 10.612938 6.055091 6.874700 37 H 4.424477 8.703744 11.369988 6.580889 7.283048 38 H 6.770444 10.780623 12.692896 7.986031 8.780044 39 H 7.115392 9.737081 9.783864 5.805919 7.449019 40 H 4.918637 7.365421 7.994654 3.638854 5.616077 41 H 6.570625 4.507643 2.585363 2.258272 3.774899 42 H 8.864402 4.503506 2.589255 5.988864 6.112947 43 H 7.354112 2.554270 4.505625 5.761816 5.435913 44 H 4.186182 2.294827 6.136799 3.358536 2.074347 45 H 3.532690 3.821734 6.767376 2.726186 2.042324 46 H 4.196466 4.643692 5.470461 2.617544 5.175020 47 H 3.436334 4.390952 6.571129 3.936940 5.960280 48 H 4.593274 3.475727 4.882350 3.362088 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433594 6.421735 0.000000 9 N 9.140648 11.220846 7.629014 0.000000 10 C 1.317434 1.358423 5.724916 9.903895 0.000000 11 C 2.200994 1.318668 5.660026 11.303757 2.087024 12 C 2.437581 3.602458 3.365382 10.022288 3.475125 13 C 3.303480 4.415654 2.969732 10.005813 4.296303 14 C 4.612444 5.899013 2.477093 10.046983 5.730593 15 C 5.741401 6.934308 3.180390 10.373438 6.784851 16 C 4.718821 6.436016 1.300248 8.886051 5.988500 17 C 6.051380 8.058537 2.302734 7.749849 7.363885 18 C 5.247936 7.370239 1.381592 6.857717 6.549582 19 C 8.214459 10.353561 6.488911 1.157220 9.063397 20 C 5.621274 7.855865 2.467292 5.384141 6.838758 21 C 6.523756 8.771533 3.729663 4.825822 7.696155 22 C 7.239394 9.484510 4.874549 3.504901 8.302481 23 C 7.161487 9.367131 5.086919 2.591466 8.131560 24 C 6.346500 8.512167 4.253893 3.506460 7.320067 25 C 5.523995 7.717629 2.875538 4.827909 6.632694 26 C 4.034180 4.378973 4.429822 11.345666 4.667266 27 C 4.409655 4.486977 5.192897 11.526330 4.793376 28 C 5.493278 5.065062 6.538876 12.842700 5.642470 29 C 6.183168 5.524656 7.208203 13.923980 6.315802 30 C 5.922279 5.433312 6.683946 13.784532 6.220336 31 C 4.914853 4.879258 5.358013 12.559809 5.444268 32 H 2.098004 2.150684 6.344575 9.601311 1.080948 33 H 3.229866 2.145189 6.157222 12.251951 3.146155 34 H 3.230494 5.010938 1.933014 8.156680 4.366475 35 H 5.091321 6.136747 3.316965 10.938498 6.148910 36 H 6.924849 8.952947 3.344975 7.700961 8.221936 37 H 6.892736 9.094072 4.065629 5.629528 8.089730 38 H 8.066672 10.291102 5.831101 3.485883 9.097129 39 H 6.604508 8.657658 4.894097 3.488857 7.457613 40 H 5.119448 7.208362 2.530735 5.641238 6.206297 41 H 4.202003 4.550488 4.944998 10.729431 4.595769 42 H 7.129348 6.249637 8.280945 14.926804 7.140292 43 H 6.715151 6.103034 7.438733 14.689753 6.986896 44 H 3.263697 3.958507 4.077633 10.951326 4.120687 45 H 2.520369 4.181390 2.755534 9.195543 3.746154 46 H 5.635922 6.957627 3.005662 9.656189 6.662361 47 H 6.638054 7.923501 3.472851 10.549196 7.743677 48 H 6.092839 6.951970 4.187315 11.338468 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386883 1.551823 0.000000 14 C 4.799422 2.545198 1.563356 0.000000 15 C 5.895159 3.919047 2.562067 1.535126 0.000000 16 C 5.460372 2.976443 2.526694 1.506845 2.481721 17 C 7.236288 4.807989 4.826069 3.916755 4.665923 18 C 6.680737 4.390956 4.277085 3.673232 4.351166 19 C 10.349836 8.951881 8.927792 8.921256 9.276764 20 C 7.383756 5.363060 5.287833 4.937669 5.488903 21 C 8.362234 6.396899 6.525135 6.143787 6.775048 22 C 9.233725 7.471586 7.589824 7.341009 7.892009 23 C 9.233256 7.661024 7.624643 7.539654 7.941746 24 C 8.356194 6.823633 6.600011 6.600221 6.884364 25 C 7.388775 5.631644 5.348216 5.240416 5.573835 26 C 3.311826 2.515272 1.525467 2.537208 2.998828 27 C 3.728489 3.582605 2.535951 3.621163 3.663574 28 C 4.389191 4.717833 3.805916 4.764111 4.653962 29 C 4.697240 5.075125 4.347948 5.118544 5.094469 30 C 4.367906 4.385602 3.844190 4.417131 4.637193 31 C 3.678117 3.103678 2.557356 3.122477 3.617062 32 H 3.130481 4.461633 5.222121 6.633791 7.634830 33 H 1.080397 2.862561 3.591010 4.876494 5.919295 34 H 4.378175 2.658199 1.930827 2.489931 3.085975 35 H 4.917056 2.740304 2.164065 1.091867 2.153751 36 H 8.159706 5.769053 5.885521 4.952579 5.662585 37 H 8.604476 6.548445 6.813193 6.306108 7.047901 38 H 10.066872 8.330044 8.549174 8.270323 8.869578 39 H 8.604419 7.280272 6.942111 7.076632 7.227261 40 H 6.845916 5.148991 4.635846 4.618399 4.802741 41 H 4.015988 3.827843 2.732285 3.865175 3.817044 42 H 5.527469 6.121988 5.430737 6.168618 6.057680 43 H 5.013244 5.061997 4.689608 5.088481 5.348195 44 H 2.726002 1.089814 2.184531 2.816716 4.228148 45 H 3.299219 1.089354 2.176919 2.735601 4.181207 46 H 6.069618 4.220289 2.781829 2.168653 1.091192 47 H 6.848156 4.712034 3.512143 2.171897 1.091935 48 H 5.883321 4.245125 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228420 1.363582 0.000000 19 C 7.738137 6.606243 5.700504 0.000000 20 C 3.598169 2.533342 1.473666 4.226923 0.000000 21 C 4.717948 3.027607 2.501118 3.716854 1.398930 22 C 5.973281 4.402625 3.771924 2.452132 2.418946 23 C 6.320347 5.196966 4.266268 1.434246 2.792677 24 C 5.541633 4.933503 3.763053 2.452704 2.418695 25 C 4.160097 3.753830 2.486974 3.718178 1.398108 26 C 3.869721 6.254591 5.764198 10.295919 6.771167 27 C 4.878297 7.245444 6.566103 10.540948 7.384102 28 C 6.127903 8.532488 7.914705 11.877400 8.761549 29 C 6.575929 8.988843 8.556214 12.919440 9.553522 30 C 5.869394 8.216830 7.963498 12.729711 9.095428 31 C 4.530371 6.859182 6.612000 11.484831 7.766194 32 H 6.772543 7.962640 7.060474 8.854905 7.138093 33 H 5.741486 7.651056 7.229801 11.268303 8.082000 34 H 2.451162 4.201282 3.186759 7.100570 3.790038 35 H 2.120159 4.265890 4.331649 9.799384 5.703168 36 H 3.489942 1.079241 2.204731 6.597064 2.932390 37 H 4.820883 2.742435 2.723919 4.581961 2.158008 38 H 6.859621 5.067083 4.644701 2.672084 3.401621 39 H 6.183642 5.870706 4.631878 2.673225 3.401334 40 H 3.782507 4.021659 2.686128 4.591150 2.147610 41 H 4.901221 7.149259 6.296219 9.786964 6.927978 42 H 7.639253 10.054209 9.631878 13.937846 10.623505 43 H 6.509475 8.771546 8.658739 13.616900 9.865591 44 H 3.391313 5.163490 5.013873 9.865079 6.126726 45 H 2.566213 3.952306 3.545707 8.111525 4.479894 46 H 2.769555 4.794093 4.199581 8.596496 5.102626 47 H 2.685490 4.465515 4.391176 9.443470 5.585706 48 H 3.436836 5.699249 5.407519 10.257455 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405813 1.398074 0.000000 24 C 2.783520 2.421091 1.397232 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035540 9.075574 9.032100 7.931336 6.723620 27 C 8.708462 9.616643 9.375171 8.161197 7.077526 28 C 10.088592 10.998296 10.734661 9.499911 8.439041 29 C 10.842910 11.851589 11.714370 10.535111 9.393733 30 C 10.318447 11.425859 11.450534 10.366155 9.137339 31 C 8.964430 10.094423 10.178203 9.144825 7.885558 32 H 7.904126 8.341990 8.066759 7.310249 6.815070 33 H 9.087663 10.044215 10.101253 9.207217 8.159414 34 H 5.113503 6.002959 5.845746 4.732468 3.546507 35 H 6.797438 8.066002 8.394750 7.543195 6.170662 36 H 2.929059 4.246090 5.260278 5.270584 4.274705 37 H 1.083954 2.131942 3.383613 3.867259 3.396450 38 H 2.145257 1.083670 2.154411 3.402458 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140992 1.082824 41 H 8.271258 9.065189 8.692085 7.425282 6.442504 42 H 11.919756 12.917769 12.752300 11.552688 10.432662 43 H 11.041143 12.200656 12.309066 11.271498 10.010213 44 H 7.081455 8.234126 8.545283 7.775889 6.546667 45 H 5.411388 6.506036 6.802169 6.089410 4.906517 46 H 6.455882 7.444789 7.324582 6.170816 4.939688 47 H 6.780478 7.938228 8.093160 7.130817 5.817529 48 H 7.837383 8.942042 8.944537 7.837137 6.554214 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638047 5.628058 6.451532 7.214117 7.222877 33 H 3.154571 3.663374 4.068270 4.068373 3.605794 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761196 4.036019 4.987788 5.044224 4.092293 36 H 7.308883 8.320936 9.602670 10.028787 9.212802 37 H 8.334064 9.147279 10.512952 11.153191 10.504633 38 H 10.050990 10.637696 12.021032 12.844240 12.372055 39 H 8.156112 8.202274 9.488823 10.616770 10.589047 40 H 5.909446 6.146920 7.486575 8.491111 8.327146 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735552 3.982120 4.913681 4.968186 4.034056 45 H 3.460707 4.489027 5.708187 6.127787 5.421313 46 H 3.319660 3.649670 4.729950 5.436250 5.220053 47 H 4.008907 4.725192 5.635950 5.959925 5.408480 48 H 2.672605 3.194838 3.928999 4.239621 3.854515 31 32 33 34 35 31 C 0.000000 32 H 6.482879 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996814 4.958495 0.000000 35 H 2.825990 7.126520 4.790442 3.490805 0.000000 36 H 7.857955 8.771337 8.579735 5.241485 5.210261 37 H 9.128986 8.364719 9.264172 5.641394 6.806723 38 H 11.025329 9.093974 10.880837 7.025187 8.932637 39 H 9.443189 7.358365 9.480700 5.016954 8.082129 40 H 7.133678 6.456319 7.577725 2.763125 5.631880 41 H 3.363282 5.287728 4.219886 3.180647 4.520112 42 H 3.383830 7.994906 4.832770 6.932982 6.050644 43 H 2.132291 8.009877 4.112027 6.554896 4.560607 44 H 2.795302 5.157568 2.687349 3.642227 2.566850 45 H 4.096928 4.596034 3.788584 2.556654 3.026866 46 H 4.243612 7.405490 6.247115 2.661281 3.059937 47 H 4.431361 8.590073 6.841756 3.892231 2.515895 48 H 3.072650 7.889578 5.747163 3.761467 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.708967 2.456764 0.000000 39 H 6.282170 4.950988 4.296782 0.000000 40 H 4.743669 4.291548 4.950568 2.471005 0.000000 41 H 8.225207 8.821384 10.108554 7.363681 5.465991 42 H 11.090119 12.235496 13.915570 11.593481 9.509856 43 H 9.718443 11.143364 13.114909 11.547373 9.242566 44 H 6.059166 7.091707 9.038654 8.290461 6.109109 45 H 4.860784 5.513332 7.322339 6.659671 4.598621 46 H 5.801945 6.886819 8.469216 6.397612 4.060164 47 H 5.352751 6.962158 8.866997 7.550080 5.159761 48 H 6.692507 8.111263 9.929675 8.104745 5.718741 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472551 5.967121 4.508138 0.000000 45 H 4.571878 7.185463 6.066506 1.770685 0.000000 46 H 3.490962 6.390454 6.053690 4.763555 4.408171 47 H 4.893996 6.873581 5.987128 4.914536 4.827100 48 H 3.557206 5.135120 4.549727 4.420183 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724391 0.0654550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777523139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000010 0.000034 -0.000039 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2429 614. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 0.000000218 -0.000000052 2 9 0.000000311 0.000000750 0.000000329 3 9 0.000000116 0.000000595 0.000000111 4 8 0.000000083 0.000000121 -0.000000142 5 7 0.000000536 0.000000106 0.000000306 6 7 0.000000132 -0.000000308 0.000000702 7 7 0.000000303 -0.000000095 0.000000828 8 7 -0.000000058 0.000000165 -0.000000395 9 7 -0.000000349 -0.000001512 -0.000000568 10 6 0.000000623 -0.000000377 0.000000121 11 6 0.000000416 0.000000072 0.000000430 12 6 0.000000131 0.000000227 0.000000274 13 6 -0.000000175 -0.000000040 0.000000058 14 6 -0.000000026 0.000000623 -0.000000068 15 6 -0.000000262 0.000000384 -0.000000275 16 6 0.000000136 0.000000006 -0.000000032 17 6 -0.000000180 -0.000000184 -0.000000271 18 6 -0.000000284 -0.000000235 -0.000000044 19 6 -0.000000903 -0.000001003 -0.000001058 20 6 -0.000000188 -0.000000507 -0.000000406 21 6 -0.000000200 -0.000000802 -0.000000105 22 6 -0.000000233 -0.000000994 -0.000000524 23 6 -0.000000150 -0.000001087 -0.000000476 24 6 -0.000000259 -0.000000855 -0.000000143 25 6 -0.000000289 -0.000000486 -0.000000426 26 6 0.000000271 0.000000425 0.000000156 27 6 0.000000024 0.000000459 0.000000207 28 6 0.000000045 0.000000721 0.000000169 29 6 0.000000308 0.000000798 0.000000355 30 6 0.000000183 0.000000919 0.000000448 31 6 0.000000102 0.000000761 0.000000291 32 1 0.000000399 -0.000000604 0.000000540 33 1 0.000000541 0.000000214 0.000000784 34 1 -0.000000066 -0.000000080 -0.000000016 35 1 0.000000098 0.000000504 0.000000168 36 1 -0.000000210 -0.000000147 -0.000000259 37 1 -0.000000193 -0.000000692 -0.000000284 38 1 -0.000000341 -0.000001101 -0.000000502 39 1 -0.000000439 -0.000000773 -0.000000613 40 1 -0.000000252 -0.000000386 -0.000000445 41 1 0.000000004 0.000000255 0.000000002 42 1 0.000000242 0.000001023 0.000000356 43 1 0.000000355 0.000001057 0.000000473 44 1 0.000000335 0.000000252 0.000000484 45 1 0.000000208 -0.000000115 0.000000268 46 1 -0.000000241 0.000000388 -0.000000298 47 1 -0.000000246 0.000000627 -0.000000309 48 1 -0.000000172 0.000000711 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000106 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 86 DE= 1.54D-10 DEPred=-3.80D-11 R=-4.06D+00 Trust test=-4.06D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00258 0.00296 0.00351 0.00390 0.00786 Eigenvalues --- 0.00840 0.01011 0.01078 0.01556 0.01660 Eigenvalues --- 0.01827 0.01921 0.02012 0.02109 0.02125 Eigenvalues --- 0.02176 0.02192 0.02208 0.02225 0.02233 Eigenvalues --- 0.02237 0.02248 0.02260 0.02264 0.02275 Eigenvalues --- 0.02293 0.02300 0.02327 0.02342 0.02437 Eigenvalues --- 0.02519 0.02707 0.03123 0.03318 0.04455 Eigenvalues --- 0.04839 0.04997 0.05133 0.05432 0.05530 Eigenvalues --- 0.05613 0.05971 0.06671 0.06926 0.07037 Eigenvalues --- 0.07401 0.08466 0.08666 0.09531 0.12489 Eigenvalues --- 0.15102 0.15526 0.15572 0.15866 0.15953 Eigenvalues --- 0.15986 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16018 0.16062 0.16173 0.17352 0.17919 Eigenvalues --- 0.19034 0.19180 0.20887 0.21959 0.22068 Eigenvalues --- 0.22785 0.22994 0.23206 0.23470 0.23710 Eigenvalues --- 0.24027 0.24195 0.24750 0.24932 0.24993 Eigenvalues --- 0.25092 0.25623 0.25776 0.26218 0.26741 Eigenvalues --- 0.28392 0.29519 0.29621 0.30182 0.30881 Eigenvalues --- 0.33188 0.33737 0.34211 0.34507 0.34714 Eigenvalues --- 0.34732 0.34971 0.35041 0.35451 0.35518 Eigenvalues --- 0.35548 0.35572 0.35591 0.35610 0.35613 Eigenvalues --- 0.35928 0.36066 0.36266 0.36363 0.36933 Eigenvalues --- 0.38383 0.40262 0.41104 0.42687 0.43193 Eigenvalues --- 0.43443 0.43729 0.46125 0.46219 0.46604 Eigenvalues --- 0.47219 0.47326 0.47702 0.47861 0.48123 Eigenvalues --- 0.48528 0.49056 0.50621 0.50837 0.51781 Eigenvalues --- 0.52561 0.53548 0.53976 0.55705 0.60080 Eigenvalues --- 0.64091 0.67213 1.30068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.72799539D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30003 0.69997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95432 -0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78482 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64039 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 0.00000 -0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14053 A41 2.15915 0.00000 0.00000 -0.00000 0.00000 2.15915 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07763 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 -0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 -0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A66 2.10553 -0.00000 -0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A69 2.09183 0.00000 -0.00000 0.00000 -0.00000 2.09183 A70 2.09016 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 -0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D2 3.11365 -0.00000 -0.00001 0.00000 -0.00001 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 -0.00000 -0.00000 -0.00000 -3.11388 D5 1.25578 0.00000 -0.00002 0.00000 -0.00002 1.25576 D6 -0.85312 -0.00000 -0.00002 0.00000 -0.00002 -0.85313 D7 -2.95108 0.00000 -0.00002 0.00000 -0.00002 -2.95110 D8 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 D11 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D12 -3.11436 0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03544 0.00000 0.00000 -0.00000 -0.00000 0.03544 D14 -1.56808 0.00000 0.00001 0.00001 0.00001 -1.56807 D15 2.57258 0.00000 0.00000 0.00001 0.00001 2.57259 D16 0.53218 -0.00000 0.00000 0.00001 0.00001 0.53219 D17 1.54112 0.00000 0.00000 0.00001 0.00001 1.54113 D18 -0.60141 0.00000 0.00000 0.00001 0.00001 -0.60140 D19 -2.64181 -0.00000 0.00000 0.00001 0.00001 -2.64179 D20 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D21 3.13437 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D23 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D24 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D25 3.13497 0.00000 -0.00000 -0.00000 -0.00000 3.13497 D26 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12028 0.00000 0.00001 0.00000 0.00001 -3.12027 D28 0.01270 0.00000 0.00000 -0.00000 0.00000 0.01270 D29 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14148 D30 0.91732 -0.00000 0.00000 0.00001 0.00001 0.91733 D31 3.03350 -0.00000 0.00000 0.00001 0.00001 3.03351 D32 -1.13132 0.00000 0.00000 0.00001 0.00001 -1.13131 D33 3.04470 -0.00000 0.00000 0.00001 0.00001 3.04471 D34 -1.12230 -0.00000 0.00000 0.00001 0.00001 -1.12229 D35 0.99607 0.00000 0.00000 0.00001 0.00001 0.99607 D36 -1.14796 0.00000 0.00000 0.00001 0.00001 -1.14795 D37 0.96822 0.00000 0.00000 0.00000 0.00001 0.96823 D38 3.08658 0.00000 0.00000 0.00000 0.00001 3.08659 D39 -1.05074 0.00000 -0.00000 0.00000 -0.00000 -1.05074 D40 1.07911 0.00000 -0.00000 0.00000 -0.00000 1.07911 D41 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D42 3.12134 0.00000 -0.00000 0.00000 -0.00000 3.12133 D43 -1.03200 0.00000 -0.00000 0.00000 -0.00000 -1.03201 D44 1.03326 0.00000 -0.00000 0.00000 -0.00000 1.03326 D45 1.01148 -0.00000 -0.00000 0.00000 -0.00000 1.01148 D46 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D47 -1.07660 -0.00000 -0.00000 0.00000 -0.00000 -1.07660 D48 -0.01202 0.00000 0.00000 -0.00000 0.00000 -0.01202 D49 -3.13703 0.00000 0.00000 -0.00000 0.00000 -3.13702 D50 2.06598 -0.00000 0.00000 -0.00000 0.00000 2.06598 D51 -1.05902 -0.00000 0.00000 -0.00000 0.00000 -1.05902 D52 -2.10802 0.00000 0.00000 -0.00000 0.00000 -2.10801 D53 1.05017 0.00000 0.00000 -0.00000 0.00000 1.05017 D54 1.00190 0.00000 -0.00000 0.00000 0.00000 1.00190 D55 3.09649 0.00000 -0.00000 0.00000 0.00000 3.09649 D56 -1.09533 0.00000 -0.00000 0.00000 -0.00000 -1.09533 D57 -1.14216 -0.00000 -0.00000 0.00000 -0.00000 -1.14216 D58 0.95243 -0.00000 -0.00000 0.00000 -0.00000 0.95243 D59 3.04380 -0.00000 -0.00000 0.00000 -0.00000 3.04379 D60 3.07845 0.00000 -0.00000 0.00000 0.00000 3.07845 D61 -1.11015 0.00000 -0.00000 0.00000 0.00000 -1.11015 D62 0.98122 0.00000 -0.00000 0.00000 -0.00000 0.98122 D63 2.38416 0.00000 0.00005 -0.00000 0.00004 2.38421 D64 -0.78825 0.00000 0.00004 -0.00000 0.00004 -0.78821 D65 -1.74665 0.00000 0.00005 -0.00000 0.00005 -1.74660 D66 1.36412 0.00000 0.00004 -0.00000 0.00004 1.36416 D67 0.32342 0.00000 0.00005 -0.00000 0.00004 0.32346 D68 -2.84899 0.00000 0.00004 -0.00000 0.00003 -2.84896 D69 -0.01240 -0.00000 -0.00000 0.00000 -0.00000 -0.01240 D70 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D71 3.10638 0.00000 0.00000 0.00000 0.00000 3.10638 D72 -0.02160 0.00000 0.00000 0.00000 0.00000 -0.02160 D73 2.84575 0.00000 0.00004 0.00001 0.00005 2.84579 D74 -0.29807 0.00000 0.00004 0.00001 0.00005 -0.29802 D75 -0.31014 0.00000 0.00004 0.00001 0.00005 -0.31009 D76 2.82923 0.00000 0.00004 0.00001 0.00005 2.82928 D77 3.12860 0.00000 0.00000 -0.00000 0.00000 3.12860 D78 -0.03101 0.00000 0.00000 0.00000 0.00000 -0.03100 D79 -0.01079 -0.00000 0.00000 -0.00000 0.00000 -0.01079 D80 3.11278 0.00000 0.00000 0.00000 0.00000 3.11279 D81 -3.13177 -0.00000 -0.00000 0.00000 -0.00000 -3.13177 D82 0.00245 -0.00000 -0.00000 0.00000 -0.00000 0.00245 D83 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D84 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11724 0.00000 -0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 -0.00000 -0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D91 0.00675 -0.00000 -0.00000 -0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 -0.00000 -0.00000 -0.00000 -3.13159 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 0.00229 -0.00000 -0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 0.00000 -0.00000 0.00000 -0.00405 D96 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13450 -0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D100 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 -0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.581591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976541 7.927055 6.670905 2 9 0 -1.997761 10.815075 2.821737 3 9 0 2.359759 9.388052 -0.061904 4 8 0 1.085632 8.421249 4.461241 5 7 0 1.126757 11.193000 5.092103 6 7 0 2.133662 10.914677 5.950879 7 7 0 2.715800 12.606124 4.574903 8 7 0 -0.490481 7.381928 6.489619 9 7 0 3.766015 4.254021 11.994192 10 6 0 3.058683 11.785256 5.601507 11 6 0 1.495567 12.200644 4.282497 12 6 0 -0.102820 10.428001 5.112368 13 6 0 -0.055572 9.191730 4.175587 14 6 0 -1.349475 8.336409 4.371341 15 6 0 -1.363195 7.113818 3.443064 16 6 0 -1.475569 7.878477 5.801370 17 6 0 -2.192663 7.231348 8.033150 18 6 0 -0.873230 7.015057 7.765435 19 6 0 2.983991 4.723162 11.281800 20 6 0 0.122015 6.432873 8.683172 21 6 0 -0.114130 6.374146 10.060776 22 6 0 0.817855 5.812399 10.915239 23 6 0 2.013691 5.303838 10.399533 24 6 0 2.264814 5.364841 9.026409 25 6 0 1.323758 5.925759 8.179827 26 6 0 0.065317 9.651160 2.725981 27 6 0 1.174707 9.300943 1.960744 28 6 0 1.276539 9.742013 0.653135 29 6 0 0.310467 10.530598 0.055138 30 6 0 -0.801523 10.887469 0.807230 31 6 0 -0.900506 10.445481 2.113000 32 1 0 4.012314 11.835330 6.107994 33 1 0 0.851194 12.602858 3.514211 34 1 0 0.925576 7.985655 5.320497 35 1 0 -2.207844 8.969378 4.137405 36 1 0 -2.742817 7.006259 8.933942 37 1 0 -1.027293 6.785564 10.475294 38 1 0 0.628436 5.772840 11.981493 39 1 0 3.192678 4.970994 8.628280 40 1 0 1.513332 5.968158 7.114570 41 1 0 1.952456 8.686524 2.392901 42 1 0 0.429448 10.854604 -0.971501 43 1 0 -1.592430 11.502701 0.395387 44 1 0 -0.928582 11.082704 4.834563 45 1 0 -0.245217 10.104495 6.142785 46 1 0 -0.478067 6.499640 3.616367 47 1 0 -2.251489 6.506118 3.627337 48 1 0 -1.372620 7.422581 2.396462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910678 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650601 4.233874 4.797598 0.000000 5 N 5.476867 3.880722 5.598385 2.842935 0.000000 6 N 5.963095 5.183638 6.207678 3.087810 1.352338 7 N 7.660918 5.338455 5.655328 4.492610 2.188486 8 N 2.551573 5.245164 7.420974 2.771035 4.369529 9 N 9.342945 12.665010 13.178971 9.016407 10.136762 10 C 7.242462 5.851154 6.189451 4.063210 2.083890 11 C 6.630822 4.031992 5.247030 3.805761 1.344183 12 C 4.116072 2.997936 5.823992 2.421453 1.448272 13 C 4.044512 2.870585 4.881464 1.406266 2.498597 14 C 2.846560 2.994217 5.875205 2.438242 3.848550 15 C 3.699080 3.806314 5.596189 2.956825 5.055583 16 C 1.735330 4.215982 7.167045 2.941138 4.273315 17 C 1.718774 6.327709 9.534454 4.992155 5.946679 18 C 2.540405 6.335997 8.794917 4.090503 5.348071 19 C 8.188603 11.554303 12.281306 7.987467 9.144423 20 C 3.985330 7.619289 9.498259 4.765176 6.046825 21 C 4.700655 8.699058 10.847691 6.081517 7.031989 22 C 6.073186 9.922662 11.647336 6.966484 7.934432 23 C 6.759168 10.192570 11.235757 6.770736 7.977324 24 C 6.291672 9.293683 9.939450 5.618973 7.123298 25 C 4.977409 7.977909 8.999272 4.484647 6.108738 26 C 5.271420 2.370688 3.620220 2.358994 3.017028 27 C 6.426978 3.619180 2.345856 2.652222 3.658905 28 C 7.589224 4.071283 1.345338 4.035162 4.672498 29 C 7.832702 3.614266 2.349193 4.946107 5.145495 30 C 6.919353 2.344028 3.605184 4.795351 4.708689 31 C 5.605969 1.357526 4.059273 3.681915 3.680168 32 H 8.027178 6.925417 6.840157 4.788864 3.125869 33 H 6.817581 3.433982 5.039777 4.293912 2.133865 34 H 4.129595 4.774444 5.744027 0.976566 3.221754 35 H 2.845339 2.276338 6.218721 3.354444 4.120134 36 H 2.454349 7.240251 10.612939 6.055103 6.874746 37 H 4.424472 8.703775 11.370031 6.580938 7.283143 38 H 6.770439 10.780638 12.692937 7.986068 8.780100 39 H 7.115398 9.737037 9.783836 5.805870 7.448889 40 H 4.918646 7.365378 7.994617 3.638783 5.615940 41 H 6.570626 4.507643 2.585363 2.258271 3.774903 42 H 8.864405 4.503506 2.589255 5.988862 6.112940 43 H 7.354123 2.554271 4.505625 5.761816 5.435902 44 H 4.186217 2.294828 6.136809 3.358537 2.074346 45 H 3.532745 3.821739 6.767374 2.726182 2.042325 46 H 4.196437 4.643693 5.470453 2.617545 5.175025 47 H 3.436287 4.390955 6.571122 3.936941 5.960281 48 H 4.593247 3.475727 4.882345 3.362090 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433585 6.421729 0.000000 9 N 9.140599 11.220804 7.629016 0.000000 10 C 1.317434 1.358423 5.724911 9.903849 0.000000 11 C 2.200994 1.318668 5.660017 11.303715 2.087024 12 C 2.437581 3.602458 3.365362 10.022246 3.475125 13 C 3.303476 4.415659 2.969726 10.005803 4.296302 14 C 4.612445 5.899014 2.477095 10.046988 5.730594 15 C 5.741400 6.934313 3.180410 10.373477 6.784852 16 C 4.718835 6.436027 1.300248 8.886052 5.988514 17 C 6.051433 8.058579 2.302734 7.749850 7.363939 18 C 5.247956 7.370255 1.381593 6.857718 6.549604 19 C 8.214416 10.353525 6.488913 1.157220 9.063358 20 C 5.621273 7.855866 2.467293 5.384142 6.838763 21 C 6.523821 8.771594 3.729669 4.825821 7.696228 22 C 7.239438 9.484554 4.874554 3.504901 8.302534 23 C 7.161455 9.367106 5.086921 2.591465 8.131534 24 C 6.346397 8.512078 4.253891 3.506461 7.319966 25 C 5.523899 7.717548 2.875534 4.827909 6.632601 26 C 4.034166 4.378971 4.429819 11.345661 4.667254 27 C 4.409638 4.486983 5.192897 11.526334 4.793363 28 C 5.493259 5.065063 6.538876 12.842707 5.642452 29 C 6.183148 5.524646 7.208202 13.923981 6.315780 30 C 5.922261 5.433295 6.683944 13.784526 6.220314 31 C 4.914838 4.879243 5.358010 12.559799 5.444250 32 H 2.098004 2.150684 6.344572 9.601262 1.080948 33 H 3.229866 2.145189 6.157211 12.251912 3.146155 34 H 3.230483 5.010943 1.933015 8.156678 4.366472 35 H 5.091321 6.136742 3.316962 10.938495 6.148908 36 H 6.924914 8.953000 3.344975 7.700963 8.222003 37 H 6.892861 9.094190 4.065639 5.629525 8.089865 38 H 8.066752 10.291183 5.831108 3.485882 9.097222 39 H 6.604344 8.657511 4.894092 3.488858 7.457444 40 H 5.119280 7.208220 2.530727 5.641237 6.206133 41 H 4.201989 4.550505 4.944998 10.729440 4.595762 42 H 7.129326 6.249626 8.280945 14.926807 7.140268 43 H 6.715134 6.103010 7.438731 14.689744 6.986872 44 H 3.263699 3.958504 4.077608 10.951276 4.120687 45 H 2.520375 4.181391 2.755507 9.195488 3.746158 46 H 5.635922 6.957638 3.005688 9.656241 6.662365 47 H 6.638056 7.923504 3.472874 10.549245 7.743680 48 H 6.092834 6.951971 4.187332 11.338508 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895165 3.919047 2.562067 1.535127 0.000000 16 C 5.460380 2.976447 2.526697 1.506845 2.481720 17 C 7.236320 4.808014 4.826080 3.916754 4.665910 18 C 6.680745 4.390955 4.277088 3.673234 4.351173 19 C 10.349800 8.951842 8.927783 8.921262 9.276801 20 C 7.383750 5.363044 5.287831 4.937673 5.488922 21 C 8.362279 6.396923 6.525156 6.143795 6.775056 22 C 9.233755 7.471595 7.589840 7.341017 7.892025 23 C 9.233229 7.660991 7.624635 7.539659 7.941779 24 C 8.356113 6.823561 6.599980 6.600223 6.884410 25 C 7.388699 5.631573 5.348183 5.240417 5.573878 26 C 3.311831 2.515273 1.525467 2.537207 2.998827 27 C 3.728505 3.582606 2.535950 3.621161 3.663570 28 C 4.389203 4.717835 3.805916 4.764109 4.653957 29 C 4.697242 5.075126 4.347948 5.118543 5.094465 30 C 4.367897 4.385602 3.844191 4.417132 4.637192 31 C 3.678108 3.103678 2.557356 3.122478 3.617062 32 H 3.130481 4.461633 5.222118 6.633792 7.634830 33 H 1.080397 2.862560 3.591021 4.876495 5.919303 34 H 4.378180 2.658189 1.930826 2.489936 3.085989 35 H 4.917050 2.740303 2.164064 1.091867 2.153751 36 H 8.159747 5.769084 5.885534 4.952577 5.662567 37 H 8.604571 6.548509 6.813236 6.306120 7.047895 38 H 10.066931 8.330074 8.549201 8.270333 8.869587 39 H 8.604293 7.280170 6.942062 7.076630 7.227319 40 H 6.845789 5.148879 4.635785 4.618396 4.802801 41 H 4.016012 3.827845 2.732284 3.865172 3.817040 42 H 5.527470 6.121990 5.430737 6.168617 6.057676 43 H 5.013229 5.061998 4.689608 5.088482 5.348194 44 H 2.725997 1.089814 2.184532 2.816712 4.228146 45 H 3.299218 1.089354 2.176918 2.735603 4.181210 46 H 6.069629 4.220290 2.781830 2.168653 1.091192 47 H 6.848159 4.712034 3.512143 2.171897 1.091935 48 H 5.883324 4.245125 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716853 1.398931 22 C 5.973284 4.402621 3.771925 2.452132 2.418947 23 C 6.320348 5.196968 4.266269 1.434246 2.792678 24 C 5.541633 4.933509 3.763055 2.452704 2.418695 25 C 4.160095 3.753837 2.486975 3.718178 1.398108 26 C 3.869723 6.254599 5.764201 10.295915 6.771168 27 C 4.878297 7.245448 6.566107 10.540952 7.384106 28 C 6.127902 8.532492 7.914708 11.877405 8.761554 29 C 6.575929 8.988847 8.556217 12.919441 9.553525 30 C 5.869396 8.216837 7.963500 12.729706 9.095428 31 C 4.530373 6.859191 6.612003 11.484822 7.766192 32 H 6.772559 7.962701 7.060501 8.854866 7.138103 33 H 5.741489 7.651078 7.229804 11.268268 8.081991 34 H 2.451167 4.201294 3.186767 7.100568 3.790043 35 H 2.120158 4.265888 4.331647 9.799381 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820890 2.742422 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644701 2.672084 3.401621 39 H 6.183640 5.870714 4.631879 2.673226 3.401334 40 H 3.782504 4.021671 2.686131 4.591149 2.147611 41 H 4.901219 7.149262 6.296223 9.786972 6.927985 42 H 7.639254 10.054212 9.631881 13.937849 10.623508 43 H 6.509478 8.771554 8.658742 13.616892 9.865589 44 H 3.391310 5.163507 5.013864 9.865032 6.126702 45 H 2.566220 3.952341 3.545704 8.111474 4.479870 46 H 2.769555 4.794080 4.199592 8.596544 5.102653 47 H 2.685487 4.465491 4.391182 9.443516 5.585728 48 H 3.436835 5.699236 5.407526 10.257492 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035562 9.075591 9.032097 7.931312 6.723595 27 C 8.708488 9.616666 9.375175 8.161179 7.077505 28 C 10.088617 10.998319 10.734667 9.499896 8.439023 29 C 10.842932 11.851609 11.714372 10.535094 9.393714 30 C 10.318465 11.425873 11.450531 10.366134 9.137318 31 C 8.964447 10.094436 10.178196 9.144800 7.885533 32 H 7.904211 8.342055 8.066734 7.310139 6.814973 33 H 9.087696 10.044235 10.101226 9.207146 8.159347 34 H 5.113531 6.002981 5.845746 4.732442 3.546476 35 H 6.797440 8.066002 8.394748 7.543189 6.170656 36 H 2.929048 4.246083 5.260281 5.270595 4.274716 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271287 9.065217 8.692093 7.425266 6.442484 42 H 11.919778 12.917789 12.752303 11.552673 10.432646 43 H 11.041159 12.200668 12.309060 11.271476 10.010192 44 H 7.081466 8.234123 8.545242 7.775815 6.546596 45 H 5.411409 6.506038 6.802123 6.089323 4.906430 46 H 6.455897 7.444813 7.324626 6.170876 4.939744 47 H 6.780477 7.938239 8.093200 7.130882 5.817592 48 H 7.837393 8.942059 8.944570 7.837181 6.554254 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628038 6.451506 7.214088 7.222850 33 H 3.154589 3.663409 4.068305 4.068394 3.605797 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092295 36 H 7.308892 8.320941 9.602673 10.028792 9.212810 37 H 8.334104 9.147322 10.512993 11.153229 10.504668 38 H 10.051019 10.637731 12.021067 12.844271 12.372080 39 H 8.156070 8.202238 9.488791 10.616737 10.589011 40 H 5.909397 6.146873 7.486534 8.491073 8.327107 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913690 4.968195 4.034064 45 H 3.460707 4.489025 5.708186 6.127788 5.421316 46 H 3.319658 3.649664 4.729943 5.436245 5.220050 47 H 4.008906 4.725188 5.635945 5.959921 5.408479 48 H 2.672604 3.194835 3.928994 4.239616 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996809 4.958504 0.000000 35 H 2.825992 7.126518 4.790434 3.490807 0.000000 36 H 7.857965 8.771414 8.579762 5.241498 5.210259 37 H 9.129021 8.364872 9.264248 5.641440 6.806730 38 H 11.025352 9.094086 10.880884 7.025219 8.932639 39 H 9.443148 7.358176 9.480591 5.016908 8.082121 40 H 7.133635 6.456145 7.577615 2.763051 5.631872 41 H 3.363282 5.287714 4.219927 3.180648 4.520110 42 H 3.383830 7.994873 4.832791 6.932982 6.050645 43 H 2.132291 8.009848 4.112019 6.554897 4.560610 44 H 2.795308 5.157569 2.687340 3.642217 2.566844 45 H 4.096931 4.596039 3.788580 2.556638 3.026870 46 H 4.243610 7.405492 6.247130 2.661298 3.059937 47 H 4.431360 8.590075 6.841760 3.892244 2.515895 48 H 3.072648 7.889571 5.747171 3.761480 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708953 2.456763 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291548 4.950568 2.471003 0.000000 41 H 8.225211 8.821430 10.108594 7.363646 5.465941 42 H 11.090123 12.235534 13.915601 11.593451 9.509821 43 H 9.718452 11.143396 13.114930 11.547337 9.242529 44 H 6.059189 7.091756 9.038671 8.290361 6.109006 45 H 4.860826 5.513400 7.322364 6.659553 4.598494 46 H 5.801927 6.886819 8.469233 6.397687 4.060242 47 H 5.352719 6.962131 8.866994 7.550166 5.159853 48 H 6.692489 8.111262 9.929687 8.104800 5.718795 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967131 4.508145 0.000000 45 H 4.571875 7.185464 6.066510 1.770685 0.000000 46 H 3.490955 6.390448 6.053688 4.763553 4.408172 47 H 4.893992 6.873577 5.987128 4.914532 4.827103 48 H 3.557203 5.135115 4.549725 4.420182 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724394 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776808761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 -0.000023 0.000028 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1111 588. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 0.000000203 -0.000000070 2 9 0.000000315 0.000000706 0.000000366 3 9 0.000000083 0.000000623 0.000000112 4 8 0.000000004 0.000000051 -0.000000039 5 7 0.000000353 0.000000028 0.000000382 6 7 0.000000238 -0.000000319 0.000000456 7 7 0.000000451 -0.000000171 0.000000615 8 7 -0.000000151 -0.000000008 -0.000000247 9 7 -0.000000420 -0.000001487 -0.000000650 10 6 0.000000454 -0.000000331 0.000000448 11 6 0.000000426 0.000000043 0.000000585 12 6 0.000000201 0.000000137 0.000000303 13 6 -0.000000000 0.000000215 0.000000123 14 6 -0.000000011 0.000000447 -0.000000035 15 6 -0.000000192 0.000000496 -0.000000235 16 6 0.000000037 0.000000097 -0.000000026 17 6 -0.000000184 -0.000000123 -0.000000193 18 6 -0.000000192 -0.000000195 -0.000000274 19 6 -0.000000680 -0.000001118 -0.000000852 20 6 -0.000000229 -0.000000505 -0.000000299 21 6 -0.000000227 -0.000000740 -0.000000254 22 6 -0.000000182 -0.000000994 -0.000000509 23 6 -0.000000279 -0.000001035 -0.000000452 24 6 -0.000000358 -0.000000814 -0.000000330 25 6 -0.000000235 -0.000000556 -0.000000435 26 6 0.000000179 0.000000449 0.000000153 27 6 0.000000080 0.000000450 0.000000117 28 6 0.000000077 0.000000677 0.000000211 29 6 0.000000256 0.000000849 0.000000319 30 6 0.000000255 0.000000894 0.000000396 31 6 0.000000119 0.000000728 0.000000350 32 1 0.000000408 -0.000000558 0.000000523 33 1 0.000000517 0.000000236 0.000000685 34 1 -0.000000068 -0.000000042 -0.000000077 35 1 0.000000055 0.000000535 0.000000098 36 1 -0.000000172 -0.000000178 -0.000000226 37 1 -0.000000185 -0.000000631 -0.000000280 38 1 -0.000000306 -0.000001065 -0.000000473 39 1 -0.000000441 -0.000000843 -0.000000603 40 1 -0.000000302 -0.000000412 -0.000000436 41 1 -0.000000003 0.000000298 0.000000013 42 1 0.000000243 0.000001023 0.000000370 43 1 0.000000330 0.000001049 0.000000485 44 1 0.000000326 0.000000244 0.000000428 45 1 0.000000201 -0.000000060 0.000000251 46 1 -0.000000259 0.000000399 -0.000000318 47 1 -0.000000263 0.000000608 -0.000000306 48 1 -0.000000156 0.000000701 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000032 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 87 DE= -9.78D-11 DEPred=-9.58D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00255 0.00297 0.00310 0.00374 0.00785 Eigenvalues --- 0.00842 0.01011 0.01079 0.01550 0.01660 Eigenvalues --- 0.01826 0.01923 0.02003 0.02110 0.02125 Eigenvalues --- 0.02176 0.02191 0.02207 0.02225 0.02233 Eigenvalues --- 0.02237 0.02248 0.02259 0.02263 0.02274 Eigenvalues --- 0.02293 0.02300 0.02325 0.02343 0.02434 Eigenvalues --- 0.02519 0.02710 0.03128 0.03311 0.04460 Eigenvalues --- 0.04833 0.04938 0.05145 0.05407 0.05529 Eigenvalues --- 0.05609 0.05968 0.06669 0.07010 0.07188 Eigenvalues --- 0.07457 0.08468 0.08662 0.09523 0.12508 Eigenvalues --- 0.15087 0.15490 0.15544 0.15872 0.15949 Eigenvalues --- 0.15984 0.15998 0.16002 0.16005 0.16011 Eigenvalues --- 0.16018 0.16061 0.16153 0.17361 0.17930 Eigenvalues --- 0.19053 0.19149 0.20850 0.21953 0.22083 Eigenvalues --- 0.22764 0.23023 0.23185 0.23451 0.23705 Eigenvalues --- 0.24057 0.24151 0.24754 0.24922 0.24992 Eigenvalues --- 0.25094 0.25551 0.25771 0.26230 0.26746 Eigenvalues --- 0.28298 0.29317 0.29600 0.30177 0.30727 Eigenvalues --- 0.33178 0.33749 0.34113 0.34483 0.34701 Eigenvalues --- 0.34724 0.34971 0.35039 0.35446 0.35519 Eigenvalues --- 0.35547 0.35571 0.35594 0.35607 0.35612 Eigenvalues --- 0.35922 0.36066 0.36283 0.36346 0.36898 Eigenvalues --- 0.38369 0.40292 0.41064 0.42673 0.43210 Eigenvalues --- 0.43403 0.43752 0.46116 0.46194 0.46493 Eigenvalues --- 0.47198 0.47322 0.47476 0.47843 0.48123 Eigenvalues --- 0.48512 0.49017 0.50653 0.50826 0.51766 Eigenvalues --- 0.52563 0.53624 0.53984 0.55718 0.60076 Eigenvalues --- 0.64082 0.67072 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.37514372D-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= 2.55430473D-03 Quartic linear search produced a step of 0.10145. Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 -0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 -0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 -0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.823420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976547 7.927036 6.670897 2 9 0 -1.997760 10.815084 2.821743 3 9 0 2.359750 9.388050 -0.061909 4 8 0 1.085629 8.421245 4.461237 5 7 0 1.126763 11.192991 5.092108 6 7 0 2.133662 10.914665 5.950889 7 7 0 2.715817 12.606103 4.574908 8 7 0 -0.490482 7.381929 6.489617 9 7 0 3.766023 4.254052 11.994200 10 6 0 3.058691 11.785236 5.601517 11 6 0 1.495582 12.200629 4.282500 12 6 0 -0.102818 10.427998 5.112369 13 6 0 -0.055574 9.191729 4.175586 14 6 0 -1.349478 8.336410 4.371340 15 6 0 -1.363204 7.113822 3.443059 16 6 0 -1.475571 7.878473 5.801367 17 6 0 -2.192668 7.231330 8.033142 18 6 0 -0.873232 7.015051 7.765431 19 6 0 2.983997 4.723186 11.281805 20 6 0 0.122015 6.432873 8.683170 21 6 0 -0.114134 6.374142 10.060773 22 6 0 0.817853 5.812403 10.915238 23 6 0 2.013695 5.303853 10.399536 24 6 0 2.264822 5.364860 9.026412 25 6 0 1.323763 5.925770 8.179828 26 6 0 0.065314 9.651161 2.725980 27 6 0 1.174702 9.300942 1.960741 28 6 0 1.276533 9.742014 0.653133 29 6 0 0.310463 10.530604 0.055139 30 6 0 -0.801524 10.887478 0.807234 31 6 0 -0.900507 10.445488 2.113003 32 1 0 4.012320 11.835306 6.108008 33 1 0 0.851214 12.602845 3.514209 34 1 0 0.925573 7.985652 5.320494 35 1 0 -2.207846 8.969382 4.137407 36 1 0 -2.742823 7.006234 8.933932 37 1 0 -1.027302 6.785553 10.475288 38 1 0 0.628431 5.772842 11.981491 39 1 0 3.192691 4.971021 8.628286 40 1 0 1.513341 5.968172 7.114572 41 1 0 1.952448 8.686519 2.392895 42 1 0 0.429444 10.854612 -0.971499 43 1 0 -1.592429 11.502714 0.395393 44 1 0 -0.928577 11.082705 4.834565 45 1 0 -0.245218 10.104490 6.142785 46 1 0 -0.478076 6.499642 3.616358 47 1 0 -2.251498 6.506123 3.627331 48 1 0 -1.372630 7.422589 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910685 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476878 3.880723 5.598389 2.842933 0.000000 6 N 5.963102 5.183639 6.207690 3.087811 1.352338 7 N 7.660930 5.338459 5.655327 4.492602 2.188486 8 N 2.551573 5.245163 7.420973 2.771034 4.369520 9 N 9.342945 12.665003 13.178972 9.016404 10.136737 10 C 7.242471 5.851157 6.189460 4.063207 2.083890 11 C 6.630836 4.031995 5.247025 3.805753 1.344183 12 C 4.116083 2.997934 5.823993 2.421453 1.448272 13 C 4.044516 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994219 5.875204 2.438242 3.848550 15 C 3.699072 3.806315 5.596186 2.956826 5.055583 16 C 1.735330 4.215984 7.167044 2.941138 4.273315 17 C 1.718774 6.327713 9.534453 4.992157 5.946685 18 C 2.540405 6.335997 8.794916 4.090503 5.348067 19 C 8.188603 11.554297 12.281306 7.987465 9.144400 20 C 3.985330 7.619287 9.498260 4.765175 6.046815 21 C 4.700655 8.699056 10.847693 6.081519 7.031982 22 C 6.073185 9.922659 11.647337 6.966484 7.934419 23 C 6.759168 10.192565 11.235758 6.770734 7.977305 24 C 6.291673 9.293679 9.939450 5.618969 7.123275 25 C 4.977410 7.977906 8.999271 4.484643 6.108719 26 C 5.271423 2.370688 3.620220 2.358994 3.017030 27 C 6.426979 3.619180 2.345856 2.652222 3.658908 28 C 7.589224 4.071283 1.345338 4.035162 4.672501 29 C 7.832704 3.614266 2.349193 4.946107 5.145499 30 C 6.919356 2.344028 3.605184 4.795351 4.708691 31 C 5.605974 1.357526 4.059273 3.681915 3.680170 32 H 8.027184 6.925420 6.840170 4.788861 3.125869 33 H 6.817597 3.433985 5.039763 4.293901 2.133864 34 H 4.129597 4.774444 5.744027 0.976566 3.221748 35 H 2.845339 2.276340 6.218720 3.354444 4.120135 36 H 2.454349 7.240256 10.612938 6.055105 6.874754 37 H 4.424471 8.703773 11.370033 6.580941 7.283141 38 H 6.770439 10.780634 12.692939 7.986069 8.780089 39 H 7.115399 9.737032 9.783835 5.805864 7.448861 40 H 4.918647 7.365376 7.994614 3.638776 5.615918 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864406 4.503506 2.589255 5.988862 6.112944 43 H 7.354128 2.554271 4.505625 5.761816 5.435905 44 H 4.186233 2.294826 6.136808 3.358537 2.074346 45 H 3.532757 3.821736 6.767376 2.726183 2.042325 46 H 4.196430 4.643694 5.470448 2.617546 5.175024 47 H 3.436275 4.390956 6.571119 3.936941 5.960281 48 H 4.593240 3.475727 4.882342 3.362092 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421717 0.000000 9 N 9.140567 11.220765 7.629016 0.000000 10 C 1.317434 1.358423 5.724898 9.903809 0.000000 11 C 2.200994 1.318668 5.660008 11.303686 2.087024 12 C 2.437581 3.602458 3.365357 10.022232 3.475125 13 C 3.303478 4.415656 2.969724 10.005798 4.296301 14 C 4.612444 5.899012 2.477096 10.046989 5.730593 15 C 5.741401 6.934309 3.180415 10.373489 6.784851 16 C 4.718833 6.436025 1.300248 8.886052 5.988511 17 C 6.051435 8.058584 2.302734 7.749849 7.363941 18 C 5.247948 7.370249 1.381593 6.857718 6.549596 19 C 8.214386 10.353490 6.488913 1.157220 9.063321 20 C 5.621258 7.855851 2.467293 5.384141 6.838745 21 C 6.523809 8.771583 3.729669 4.825820 7.696214 22 C 7.239419 9.484535 4.874554 3.504900 8.302513 23 C 7.161428 9.367076 5.086922 2.591465 8.131502 24 C 6.346367 8.512044 4.253892 3.506460 7.319929 25 C 5.523873 7.717520 2.875535 4.827909 6.632571 26 C 4.034171 4.378970 4.429818 11.345657 4.667257 27 C 4.409647 4.486981 5.192896 11.526333 4.793369 28 C 5.493269 5.065063 6.538875 12.842706 5.642460 29 C 6.183156 5.524648 7.208201 13.923978 6.315787 30 C 5.922267 5.433298 6.683943 13.784522 6.220320 31 C 4.914843 4.879245 5.358009 12.559795 5.444255 32 H 2.098004 2.150684 6.344558 9.601215 1.080948 33 H 3.229866 2.145189 6.157204 12.251885 3.146155 34 H 3.230478 5.010932 1.933014 8.156675 4.366463 35 H 5.091320 6.136742 3.316962 10.938494 6.148908 36 H 6.924917 8.953009 3.344976 7.700963 8.222007 37 H 6.892855 9.094187 4.065639 5.629525 8.089859 38 H 8.066736 10.291167 5.831108 3.485881 9.097204 39 H 6.604309 8.657468 4.894093 3.488858 7.457400 40 H 5.119252 7.208187 2.530728 5.641237 6.206099 41 H 4.201999 4.550500 4.944997 10.729440 4.595767 42 H 7.129335 6.249629 8.280944 14.926805 7.140276 43 H 6.715139 6.103015 7.438730 14.689739 6.986878 44 H 3.263698 3.958505 4.077606 10.951262 4.120688 45 H 2.520373 4.181391 2.755501 9.195473 3.746157 46 H 5.635923 6.957631 3.005695 9.656257 6.662363 47 H 6.638056 7.923501 3.472880 10.549260 7.743678 48 H 6.092837 6.951969 4.187337 11.338520 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976449 2.526697 1.506845 2.481720 17 C 7.236327 4.808021 4.826083 3.916754 4.665906 18 C 6.680742 4.390955 4.277088 3.673235 4.351176 19 C 10.349773 8.951829 8.927778 8.921262 9.276812 20 C 7.383739 5.363039 5.287829 4.937674 5.488928 21 C 8.362271 6.396919 6.525156 6.143795 6.775061 22 C 9.233741 7.471589 7.589838 7.341018 7.892032 23 C 9.233206 7.660980 7.624632 7.539661 7.941789 24 C 8.356086 6.823549 6.599976 6.600225 6.884423 25 C 7.388677 5.631562 5.348179 5.240419 5.573890 26 C 3.311828 2.515273 1.525467 2.537207 2.998826 27 C 3.728500 3.582607 2.535950 3.621160 3.663567 28 C 4.389200 4.717836 3.805916 4.764108 4.653954 29 C 4.697240 5.075126 4.347948 5.118543 5.094463 30 C 4.367898 4.385602 3.844191 4.417132 4.637191 31 C 3.678108 3.103678 2.557356 3.122478 3.617062 32 H 3.130481 4.461633 5.222118 6.633790 7.634829 33 H 1.080397 2.862560 3.591016 4.876494 5.919298 34 H 4.378170 2.658187 1.930825 2.489937 3.085993 35 H 4.917051 2.740303 2.164064 1.091867 2.153751 36 H 8.159757 5.769093 5.885538 4.952577 5.662562 37 H 8.604570 6.548510 6.813237 6.306120 7.047897 38 H 10.066920 8.330069 8.549200 8.270333 8.869592 39 H 8.604259 7.280154 6.942056 7.076633 7.227334 40 H 6.845763 5.148867 4.635780 4.618399 4.802815 41 H 4.016006 3.827847 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168617 6.057674 43 H 5.013232 5.061997 4.689608 5.088483 5.348194 44 H 2.726000 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181209 46 H 6.069623 4.220290 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452703 2.418695 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869723 6.254601 5.764201 10.295911 6.771167 27 C 4.878296 7.245449 6.566107 10.540950 7.384106 28 C 6.127901 8.532492 7.914708 11.877404 8.761553 29 C 6.575929 8.988848 8.556217 12.919439 9.553524 30 C 5.869397 8.216839 7.963501 12.729702 9.095427 31 C 4.530374 6.859193 6.612003 11.484818 7.766191 32 H 6.772555 7.962701 7.060491 8.854822 7.138082 33 H 5.741490 7.651087 7.229802 11.268244 8.081982 34 H 2.451167 4.201296 3.186767 7.100565 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820889 2.742422 2.723919 4.581959 2.158009 38 H 6.859625 5.067075 4.644700 2.672083 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782506 4.021671 2.686132 4.591149 2.147611 41 H 4.901218 7.149262 6.296223 9.786972 6.927984 42 H 7.639254 10.054213 9.631881 13.937847 10.623508 43 H 6.509479 8.771556 8.658742 13.616888 9.865589 44 H 3.391315 5.163517 5.013866 9.865020 6.126699 45 H 2.566221 3.952348 3.545703 8.111460 4.479864 46 H 2.769555 4.794077 4.199596 8.596559 5.102661 47 H 2.685487 4.465485 4.391184 9.443530 5.585735 48 H 3.436835 5.699233 5.407529 10.257503 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035561 9.075590 9.032095 7.931309 6.723592 27 C 8.708489 9.616666 9.375174 8.161177 7.077503 28 C 10.088618 10.998320 10.734666 9.499895 8.439022 29 C 10.842932 11.851608 11.714370 10.535092 9.393713 30 C 10.318464 11.425871 11.450528 10.366132 9.137316 31 C 8.964446 10.094433 10.178193 9.144797 7.885531 32 H 7.904194 8.342029 8.066697 7.310096 6.814939 33 H 9.087691 10.044224 10.101206 9.207122 8.159328 34 H 5.113532 6.002981 5.845744 4.732438 3.546472 35 H 6.797438 8.066000 8.394746 7.543189 6.170657 36 H 2.929048 4.246083 5.260281 5.270595 4.274716 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271288 9.065219 8.692093 7.425265 6.442482 42 H 11.919779 12.917788 12.752302 11.552672 10.432645 43 H 11.041158 12.200665 12.309057 11.271474 10.010190 44 H 7.081464 8.234118 8.545232 7.775804 6.546587 45 H 5.411405 6.506031 6.802112 6.089310 4.906419 46 H 6.455904 7.444823 7.324639 6.170892 4.939759 47 H 6.780481 7.938247 8.093213 7.130898 5.817606 48 H 7.837397 8.942066 8.944580 7.837194 6.554264 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628046 6.451516 7.214098 7.222858 33 H 3.154581 3.663396 4.068293 4.068386 3.605793 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308894 8.320942 9.602674 10.028793 9.212813 37 H 8.334105 9.147323 10.512995 11.153230 10.504668 38 H 10.051018 10.637732 12.021068 12.844270 12.372078 39 H 8.156066 8.202235 9.488789 10.616735 10.589008 40 H 5.909394 6.146870 7.486532 8.491071 8.327106 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319656 3.649660 4.729939 5.436242 5.220048 47 H 4.008905 4.725186 5.635942 5.959920 5.408479 48 H 2.672603 3.194833 3.928992 4.239614 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996801 4.958494 0.000000 35 H 2.825993 7.126518 4.790436 3.490807 0.000000 36 H 7.857968 8.771416 8.579775 5.241500 5.210259 37 H 9.129021 8.364863 9.264250 5.641442 6.806727 38 H 11.025350 9.094063 10.880875 7.025220 8.932636 39 H 9.443144 7.358125 9.480561 5.016903 8.082121 40 H 7.133633 6.456108 7.577592 2.763044 5.631874 41 H 3.363282 5.287721 4.219914 3.180648 4.520109 42 H 3.383830 7.994885 4.832783 6.932983 6.050646 43 H 2.132291 8.009856 4.112018 6.554897 4.560611 44 H 2.795306 5.157569 2.687344 3.642216 2.566846 45 H 4.096929 4.596038 3.788582 2.556636 3.026867 46 H 4.243609 7.405490 6.247122 2.661304 3.059937 47 H 4.431361 8.590074 6.841757 3.892248 2.515895 48 H 3.072648 7.889573 5.747165 3.761485 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.708952 2.456762 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821433 10.108597 7.363643 5.465937 42 H 11.090124 12.235534 13.915601 11.593449 9.509820 43 H 9.718455 11.143395 13.114927 11.547333 9.242528 44 H 6.059201 7.091758 9.038666 8.290347 6.108997 45 H 4.860835 5.513400 7.322358 6.659537 4.598480 46 H 5.801923 6.886823 8.469242 6.397706 4.060259 47 H 5.352712 6.962131 8.867000 7.550185 5.159870 48 H 6.692485 8.111263 9.929692 8.104815 5.718808 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490951 6.390444 6.053686 4.763554 4.408173 47 H 4.893989 6.873575 5.987128 4.914534 4.827102 48 H 3.557201 5.135113 4.549724 4.420182 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779736262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000011 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1278. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000211 -0.000000063 2 9 0.000000272 0.000000682 0.000000367 3 9 0.000000089 0.000000654 0.000000128 4 8 -0.000000024 0.000000066 -0.000000004 5 7 0.000000311 -0.000000037 0.000000422 6 7 0.000000339 -0.000000374 0.000000289 7 7 0.000000438 -0.000000111 0.000000702 8 7 -0.000000123 -0.000000098 -0.000000231 9 7 -0.000000538 -0.000001466 -0.000000757 10 6 0.000000401 -0.000000311 0.000000527 11 6 0.000000475 0.000000039 0.000000581 12 6 0.000000245 0.000000105 0.000000310 13 6 0.000000093 0.000000234 0.000000103 14 6 -0.000000048 0.000000340 -0.000000025 15 6 -0.000000201 0.000000546 -0.000000218 16 6 -0.000000139 0.000000201 -0.000000143 17 6 -0.000000152 -0.000000034 -0.000000168 18 6 -0.000000191 -0.000000264 -0.000000154 19 6 -0.000000254 -0.000001333 -0.000000469 20 6 -0.000000221 -0.000000480 -0.000000331 21 6 -0.000000254 -0.000000652 -0.000000352 22 6 -0.000000400 -0.000000871 -0.000000418 23 6 -0.000000383 -0.000001003 -0.000000564 24 6 -0.000000357 -0.000000823 -0.000000607 25 6 -0.000000324 -0.000000533 -0.000000447 26 6 0.000000136 0.000000484 0.000000167 27 6 0.000000075 0.000000470 0.000000122 28 6 0.000000115 0.000000646 0.000000204 29 6 0.000000208 0.000000872 0.000000311 30 6 0.000000252 0.000000869 0.000000385 31 6 0.000000196 0.000000688 0.000000338 32 1 0.000000407 -0.000000554 0.000000507 33 1 0.000000470 0.000000258 0.000000657 34 1 -0.000000061 -0.000000040 -0.000000091 35 1 0.000000055 0.000000524 0.000000087 36 1 -0.000000152 -0.000000177 -0.000000229 37 1 -0.000000169 -0.000000648 -0.000000272 38 1 -0.000000297 -0.000001095 -0.000000417 39 1 -0.000000398 -0.000000870 -0.000000592 40 1 -0.000000300 -0.000000409 -0.000000417 41 1 0.000000003 0.000000308 0.000000020 42 1 0.000000244 0.000001019 0.000000371 43 1 0.000000329 0.000001041 0.000000485 44 1 0.000000288 0.000000255 0.000000407 45 1 0.000000194 -0.000000027 0.000000272 46 1 -0.000000250 0.000000392 -0.000000318 47 1 -0.000000247 0.000000615 -0.000000309 48 1 -0.000000150 0.000000695 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000041 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 88 DE= -2.96D-11 DEPred=-3.82D-12 R= 7.73D+00 Trust test= 7.73D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00283 0.00341 0.00376 0.00784 Eigenvalues --- 0.00841 0.01008 0.01091 0.01530 0.01661 Eigenvalues --- 0.01827 0.01918 0.02001 0.02109 0.02125 Eigenvalues --- 0.02176 0.02192 0.02208 0.02225 0.02232 Eigenvalues --- 0.02237 0.02247 0.02258 0.02263 0.02275 Eigenvalues --- 0.02291 0.02300 0.02319 0.02345 0.02432 Eigenvalues --- 0.02519 0.02721 0.03168 0.03307 0.04459 Eigenvalues --- 0.04847 0.04908 0.05137 0.05408 0.05531 Eigenvalues --- 0.05610 0.05959 0.06673 0.06972 0.07203 Eigenvalues --- 0.07357 0.08464 0.08669 0.09523 0.12484 Eigenvalues --- 0.15073 0.15483 0.15599 0.15870 0.15947 Eigenvalues --- 0.15984 0.15997 0.16002 0.16005 0.16010 Eigenvalues --- 0.16018 0.16060 0.16155 0.17351 0.17958 Eigenvalues --- 0.19061 0.19171 0.20797 0.21970 0.22112 Eigenvalues --- 0.22774 0.23052 0.23163 0.23428 0.23708 Eigenvalues --- 0.24030 0.24142 0.24755 0.24910 0.24993 Eigenvalues --- 0.25091 0.25392 0.25760 0.26230 0.26788 Eigenvalues --- 0.28189 0.29252 0.29581 0.30173 0.30744 Eigenvalues --- 0.33182 0.33737 0.34098 0.34484 0.34701 Eigenvalues --- 0.34725 0.34967 0.35035 0.35423 0.35486 Eigenvalues --- 0.35534 0.35572 0.35589 0.35607 0.35610 Eigenvalues --- 0.35922 0.36060 0.36269 0.36344 0.36680 Eigenvalues --- 0.38376 0.40306 0.41008 0.42681 0.43201 Eigenvalues --- 0.43440 0.43715 0.46108 0.46242 0.46383 Eigenvalues --- 0.47247 0.47305 0.47476 0.47832 0.48104 Eigenvalues --- 0.48523 0.49054 0.50553 0.50859 0.51678 Eigenvalues --- 0.52581 0.53528 0.53967 0.55708 0.60033 Eigenvalues --- 0.64171 0.67092 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.57967794D-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= 1.60261484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 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2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.10553 -0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.904637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976523 7.927104 6.670922 2 9 0 -1.997770 10.815051 2.821722 3 9 0 2.359782 9.388068 -0.061892 4 8 0 1.085641 8.421266 4.461250 5 7 0 1.126736 11.193022 5.092099 6 7 0 2.133642 10.914713 5.950878 7 7 0 2.715761 12.606168 4.574904 8 7 0 -0.490476 7.381919 6.489617 9 7 0 3.765993 4.253948 11.994174 10 6 0 3.058653 11.785304 5.601509 11 6 0 1.495534 12.200671 4.282495 12 6 0 -0.102832 10.428009 5.112363 13 6 0 -0.055568 9.191735 4.175588 14 6 0 -1.349464 8.336401 4.371341 15 6 0 -1.363166 7.113803 3.443074 16 6 0 -1.475560 7.878482 5.801373 17 6 0 -2.192646 7.231396 8.033167 18 6 0 -0.873221 7.015071 7.765441 19 6 0 2.983975 4.723105 11.281785 20 6 0 0.122019 6.432871 8.683173 21 6 0 -0.114102 6.374186 10.060783 22 6 0 0.817877 5.812422 10.915241 23 6 0 2.013682 5.303800 10.399525 24 6 0 2.264781 5.364761 9.026394 25 6 0 1.323732 5.925697 8.179817 26 6 0 0.065322 9.651160 2.725980 27 6 0 1.174721 9.300953 1.960751 28 6 0 1.276554 9.742018 0.653140 29 6 0 0.310474 10.530588 0.055135 30 6 0 -0.801524 10.887449 0.807219 31 6 0 -0.900508 10.445467 2.112991 32 1 0 4.012281 11.835392 6.107999 33 1 0 0.851157 12.602876 3.514207 34 1 0 0.925582 7.985664 5.320502 35 1 0 -2.207838 8.969360 4.137394 36 1 0 -2.742796 7.006327 8.933967 37 1 0 -1.027240 6.785652 10.475309 38 1 0 0.628477 5.772896 11.981500 39 1 0 3.192622 4.970866 8.628256 40 1 0 1.513287 5.968065 7.114556 41 1 0 1.952475 8.686546 2.392914 42 1 0 0.429456 10.854590 -0.971505 43 1 0 -1.592436 11.502669 0.395370 44 1 0 -0.928601 11.082702 4.834553 45 1 0 -0.245229 10.104505 6.142781 46 1 0 -0.478033 6.499635 3.616388 47 1 0 -2.251456 6.506096 3.627344 48 1 0 -1.372585 7.422558 2.396469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910655 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650594 4.233874 4.797599 0.000000 5 N 5.476827 3.880724 5.598382 2.842937 0.000000 6 N 5.963057 5.183639 6.207671 3.087810 1.352338 7 N 7.660876 5.338457 5.655331 4.492618 2.188486 8 N 2.551573 5.245168 7.420975 2.771040 4.369547 9 N 9.342944 12.665027 13.178973 9.016416 10.136817 10 C 7.242423 5.851155 6.189448 4.063215 2.083890 11 C 6.630780 4.031994 5.247033 3.805767 1.344183 12 C 4.116033 2.997938 5.823990 2.421453 1.448272 13 C 4.044497 2.870585 4.881464 1.406266 2.498597 14 C 2.846562 2.994215 5.875207 2.438242 3.848551 15 C 3.699105 3.806315 5.596195 2.956823 5.055583 16 C 1.735330 4.215977 7.167047 2.941138 4.273311 17 C 1.718774 6.327695 9.534454 4.992149 5.946651 18 C 2.540405 6.335994 8.794917 4.090502 5.348070 19 C 8.188602 11.554318 12.281307 7.987475 9.144472 20 C 3.985329 7.619293 9.498260 4.765178 6.046843 21 C 4.700656 8.699052 10.847679 6.081504 7.031976 22 C 6.073187 9.922662 11.647324 6.966474 7.934434 23 C 6.759167 10.192582 11.235758 6.770742 7.977366 24 C 6.291670 9.293705 9.939464 5.618997 7.123373 25 C 4.977407 7.977928 8.999287 4.484673 6.108806 26 C 5.271409 2.370688 3.620220 2.358994 3.017028 27 C 6.426974 3.619180 2.345856 2.652222 3.658903 28 C 7.589220 4.071283 1.345338 4.035162 4.672495 29 C 7.832695 3.614266 2.349193 4.946107 5.145494 30 C 6.919340 2.344028 3.605184 4.795351 4.708689 31 C 5.605954 1.357526 4.059273 3.681915 3.680169 32 H 8.027140 6.925419 6.840153 4.788868 3.125870 33 H 6.817538 3.433983 5.039784 4.293919 2.133864 34 H 4.129587 4.774445 5.744025 0.976566 3.221766 35 H 2.845336 2.276334 6.218720 3.354445 4.120136 36 H 2.454350 7.240234 10.612939 6.055096 6.874711 37 H 4.424474 8.703756 11.370008 6.580912 7.283095 38 H 6.770441 10.780632 12.692918 7.986051 8.780084 39 H 7.115395 9.737069 9.783863 5.805908 7.448994 40 H 4.918641 7.365407 7.994646 3.638833 5.616042 41 H 6.570625 4.507643 2.585363 2.258271 3.774899 42 H 8.864398 4.503506 2.589255 5.988863 6.112940 43 H 7.354108 2.554271 4.505625 5.761816 5.435904 44 H 4.186171 2.294831 6.136809 3.358536 2.074346 45 H 3.532700 3.821742 6.767373 2.726180 2.042325 46 H 4.196462 4.643696 5.470464 2.617544 5.175025 47 H 3.436328 4.390954 6.571128 3.936939 5.960282 48 H 4.593270 3.475731 4.882349 3.362086 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433606 6.421749 0.000000 9 N 9.140666 11.220880 7.629016 0.000000 10 C 1.317434 1.358423 5.724932 9.903929 0.000000 11 C 2.200994 1.318668 5.660035 11.303777 2.087024 12 C 2.437581 3.602458 3.365377 10.022283 3.475126 13 C 3.303475 4.415662 2.969732 10.005816 4.296303 14 C 4.612446 5.899017 2.477093 10.046985 5.730597 15 C 5.741399 6.934317 3.180393 10.373445 6.784854 16 C 4.718833 6.436024 1.300248 8.886052 5.988513 17 C 6.051406 8.058550 2.302735 7.749848 7.363911 18 C 5.247958 7.370257 1.381593 6.857717 6.549607 19 C 8.214477 10.353593 6.488912 1.157220 9.063430 20 C 5.621296 7.855888 2.467292 5.384141 6.838787 21 C 6.523807 8.771579 3.729667 4.825820 7.696213 22 C 7.239441 9.484558 4.874552 3.504901 8.302539 23 C 7.161507 9.367161 5.086921 2.591465 8.131593 24 C 6.346491 8.512175 4.253893 3.506460 7.320070 25 C 5.523984 7.717631 2.875536 4.827909 6.632692 26 C 4.034164 4.378974 4.429823 11.345672 4.667254 27 C 4.409633 4.486986 5.192900 11.526341 4.793362 28 C 5.493254 5.065067 6.538878 12.842712 5.642450 29 C 6.183145 5.524649 7.208204 13.923989 6.315779 30 C 5.922260 5.433298 6.683946 13.784538 6.220315 31 C 4.914838 4.879246 5.358013 12.559813 5.444251 32 H 2.098004 2.150684 6.344594 9.601354 1.080948 33 H 3.229866 2.145189 6.157227 12.251968 3.146155 34 H 3.230496 5.010959 1.933019 8.156686 4.366488 35 H 5.091323 6.136743 3.316965 10.938499 6.148910 36 H 6.924879 8.952960 3.344976 7.700961 8.221965 37 H 6.892807 9.094132 4.065635 5.629526 8.089806 38 H 8.066734 10.291163 5.831105 3.485882 9.097202 39 H 6.604476 8.657650 4.894095 3.488857 7.457594 40 H 5.119405 7.208342 2.530731 5.641237 6.206266 41 H 4.201982 4.550508 4.945001 10.729444 4.595760 42 H 7.129324 6.249629 8.280946 14.926814 7.140267 43 H 6.715134 6.103014 7.438733 14.689757 6.986873 44 H 3.263699 3.958502 4.077620 10.951313 4.120687 45 H 2.520375 4.181390 2.755525 9.195527 3.746157 46 H 5.635920 6.957645 3.005665 9.656198 6.662368 47 H 6.638056 7.923508 3.472855 10.549204 7.743682 48 H 6.092832 6.951976 4.187318 11.338475 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386893 1.551824 0.000000 14 C 4.799426 2.545198 1.563356 0.000000 15 C 5.895169 3.919047 2.562067 1.535127 0.000000 16 C 5.460376 2.976441 2.526695 1.506845 2.481721 17 C 7.236291 4.807989 4.826070 3.916754 4.665922 18 C 6.680745 4.390953 4.277086 3.673233 4.351167 19 C 10.349856 8.951875 8.927795 8.921258 9.276771 20 C 7.383768 5.363056 5.287835 4.937671 5.488906 21 C 8.362265 6.396911 6.525146 6.143791 6.775048 22 C 9.233757 7.471596 7.589835 7.341013 7.892011 23 C 9.233274 7.661019 7.624646 7.539657 7.941752 24 C 8.356194 6.823613 6.600005 6.600222 6.884374 25 C 7.388770 5.631622 5.348207 5.240416 5.573845 26 C 3.311835 2.515273 1.525467 2.537208 2.998830 27 C 3.728509 3.582605 2.535950 3.621163 3.663574 28 C 4.389207 4.717834 3.805916 4.764110 4.653962 29 C 4.697246 5.075126 4.347948 5.118543 5.094469 30 C 4.367901 4.385604 3.844191 4.417131 4.637195 31 C 3.678111 3.103679 2.557356 3.122477 3.617064 32 H 3.130481 4.461633 5.222119 6.633795 7.634832 33 H 1.080397 2.862560 3.591025 4.876497 5.919308 34 H 4.378194 2.658196 1.930827 2.489932 3.085976 35 H 4.917051 2.740305 2.164065 1.091867 2.153751 36 H 8.159709 5.769053 5.885523 4.952578 5.662583 37 H 8.604520 6.548471 6.813212 6.306114 7.047897 38 H 10.066914 8.330061 8.549189 8.270328 8.869577 39 H 8.604407 7.280242 6.942098 7.076631 7.227275 40 H 6.845893 5.148953 4.635826 4.618397 4.802757 41 H 4.016015 3.827843 2.732284 3.865175 3.817045 42 H 5.527474 6.121990 5.430737 6.168617 6.057680 43 H 5.013233 5.062000 4.689608 5.088480 5.348196 44 H 2.725996 1.089814 2.184531 2.816711 4.228146 45 H 3.299217 1.089354 2.176918 2.735604 4.181208 46 H 6.069635 4.220289 2.781831 2.168653 1.091192 47 H 6.848163 4.712034 3.512143 2.171897 1.091935 48 H 5.883329 4.245126 2.833687 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228420 1.363582 0.000000 19 C 7.738138 6.606243 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717950 3.027603 2.501118 3.716853 1.398931 22 C 5.973283 4.402622 3.771925 2.452131 2.418946 23 C 6.320348 5.196967 4.266269 1.434246 2.792678 24 C 5.541634 4.933506 3.763054 2.452703 2.418695 25 C 4.160096 3.753834 2.486975 3.718178 1.398108 26 C 3.869721 6.254592 5.764199 10.295924 6.771171 27 C 4.878298 7.245445 6.566107 10.540957 7.384108 28 C 6.127903 8.532489 7.914708 11.877410 8.761554 29 C 6.575928 8.988842 8.556215 12.919448 9.553526 30 C 5.869393 8.216828 7.963498 12.729716 9.095430 31 C 4.530370 6.859181 6.612001 11.484834 7.766195 32 H 6.772559 7.962674 7.060505 8.854948 7.138130 33 H 5.741484 7.651049 7.229802 11.268318 8.082006 34 H 2.451165 4.201288 3.186765 7.100575 3.790045 35 H 2.120158 4.265888 4.331648 9.799384 5.703168 36 H 3.489941 1.079241 2.204732 6.597065 2.932391 37 H 4.820886 2.742428 2.723919 4.581959 2.158008 38 H 6.859624 5.067079 4.644701 2.672084 3.401621 39 H 6.183642 5.870710 4.631879 2.673225 3.401334 40 H 3.782505 4.021665 2.686130 4.591149 2.147611 41 H 4.901222 7.149262 6.296224 9.786976 6.927985 42 H 7.639253 10.054207 9.631880 13.937855 10.623509 43 H 6.509474 8.771544 8.658739 13.616904 9.865592 44 H 3.391302 5.163478 5.013860 9.865066 6.126713 45 H 2.566214 3.952310 3.545702 8.111510 4.479884 46 H 2.769555 4.794091 4.199582 8.596504 5.102630 47 H 2.685490 4.465512 4.391177 9.443478 5.585710 48 H 3.436836 5.699247 5.407520 10.257461 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035552 9.075585 9.032105 7.931333 6.723615 27 C 8.708477 9.616657 9.375180 8.161198 7.077524 28 C 10.088606 10.998310 10.734670 9.499913 8.439040 29 C 10.842921 11.851602 11.714377 10.535111 9.393730 30 C 10.318456 11.425868 11.450539 10.366153 9.137335 31 C 8.964439 10.094432 10.178206 9.144821 7.885552 32 H 7.904196 8.342060 8.066801 7.310256 6.815073 33 H 9.087683 10.044237 10.101266 9.207217 8.159409 34 H 5.113519 6.002973 5.845753 4.732464 3.546501 35 H 6.797441 8.066004 8.394751 7.543194 6.170660 36 H 2.929053 4.246086 5.260279 5.270589 4.274711 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271274 9.065206 8.692096 7.425284 6.442503 42 H 11.919768 12.917781 12.752308 11.552689 10.432661 43 H 11.041152 12.200665 12.309069 11.271495 10.010208 44 H 7.081455 8.234124 8.545270 7.775864 6.546639 45 H 5.411397 6.506040 6.802155 6.089380 4.906484 46 H 6.455882 7.444790 7.324589 6.170829 4.939701 47 H 6.780474 7.938226 8.093167 7.130833 5.817546 48 H 7.837384 8.942044 8.944543 7.837147 6.554223 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628036 6.451503 7.214087 7.222851 33 H 3.154595 3.663415 4.068313 4.068402 3.605804 34 H 3.200854 3.616626 4.999222 5.880399 5.636752 35 H 2.761196 4.036018 4.987787 5.044222 4.092292 36 H 7.308883 8.320937 9.602670 10.028786 9.212800 37 H 8.334082 9.147299 10.512971 11.153208 10.504648 38 H 10.051006 10.637715 12.021051 12.844257 12.372069 39 H 8.156103 8.202269 9.488819 10.616765 10.589040 40 H 5.909432 6.146908 7.486565 8.491101 8.327135 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735558 3.982127 4.913691 4.968197 4.034066 45 H 3.460707 4.489024 5.708185 6.127789 5.421318 46 H 3.319664 3.649673 4.729953 5.436253 5.220056 47 H 4.008908 4.725192 5.635949 5.959924 5.408480 48 H 2.672606 3.194838 3.928998 4.239620 3.854516 31 32 33 34 35 31 C 0.000000 32 H 6.482860 0.000000 33 H 3.112258 4.160468 0.000000 34 H 4.435466 4.996825 4.958517 0.000000 35 H 2.825989 7.126521 4.790434 3.490806 0.000000 36 H 7.857953 8.771376 8.579724 5.241492 5.210258 37 H 9.129001 8.364809 9.264201 5.641416 6.806728 38 H 11.025342 9.094064 10.880867 7.025205 8.932640 39 H 9.443180 7.358346 9.480693 5.016943 8.082126 40 H 7.133665 6.456288 7.577707 2.763102 5.631876 41 H 3.363282 5.287711 4.219933 3.180647 4.520111 42 H 3.383830 7.994872 4.832799 6.932982 6.050642 43 H 2.132291 8.009850 4.112025 6.554896 4.560605 44 H 2.795310 5.157569 2.687338 3.642222 2.566845 45 H 4.096932 4.596039 3.788578 2.556644 3.026874 46 H 4.243615 7.405494 6.247138 2.661282 3.059937 47 H 4.431361 8.590078 6.841764 3.892233 2.515894 48 H 3.072652 7.889572 5.747179 3.761467 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.708959 2.456763 0.000000 39 H 6.282177 4.950988 4.296781 0.000000 40 H 4.743679 4.291548 4.950568 2.471004 0.000000 41 H 8.225210 8.821406 10.108576 7.363677 5.465979 42 H 11.090117 12.235513 13.915587 11.593477 9.509847 43 H 9.718439 11.143377 13.114921 11.547365 9.242554 44 H 6.059153 7.091719 9.038660 8.290428 6.109070 45 H 4.860789 5.513358 7.322352 6.659629 4.598572 46 H 5.801943 6.886815 8.469215 6.397630 4.060184 47 H 5.352747 6.962146 8.866990 7.550102 5.159788 48 H 6.692504 8.111262 9.929675 8.104757 5.718754 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967133 4.508148 0.000000 45 H 4.571872 7.185465 6.066512 1.770685 0.000000 46 H 3.490965 6.390456 6.053693 4.763553 4.408168 47 H 4.893997 6.873580 5.987128 4.914531 4.827102 48 H 3.557204 5.135119 4.549729 4.420184 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302376 0.0724390 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4771734297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000024 0.000023 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1637 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 0.000000165 -0.000000070 2 9 0.000000323 0.000000726 0.000000365 3 9 0.000000147 0.000000596 0.000000073 4 8 0.000000075 0.000000012 -0.000000025 5 7 0.000000358 0.000000060 0.000000459 6 7 0.000000277 -0.000000360 0.000000453 7 7 0.000000664 -0.000000250 0.000000611 8 7 -0.000000178 0.000000142 -0.000000267 9 7 -0.000000473 -0.000001405 -0.000000705 10 6 0.000000319 -0.000000222 0.000000427 11 6 0.000000304 -0.000000035 0.000000614 12 6 0.000000285 0.000000110 0.000000279 13 6 -0.000000157 0.000000189 0.000000035 14 6 0.000000044 0.000000575 -0.000000026 15 6 -0.000000277 0.000000518 -0.000000193 16 6 0.000000170 -0.000000019 -0.000000047 17 6 -0.000000159 -0.000000193 -0.000000267 18 6 -0.000000179 -0.000000249 -0.000000103 19 6 -0.000000425 -0.000001327 -0.000000598 20 6 -0.000000235 -0.000000495 -0.000000377 21 6 -0.000000259 -0.000000733 -0.000000324 22 6 -0.000000361 -0.000000930 -0.000000448 23 6 -0.000000299 -0.000000995 -0.000000553 24 6 -0.000000330 -0.000000788 -0.000000473 25 6 -0.000000355 -0.000000490 -0.000000449 26 6 0.000000180 0.000000453 0.000000164 27 6 0.000000082 0.000000425 0.000000138 28 6 -0.000000024 0.000000716 0.000000248 29 6 0.000000289 0.000000846 0.000000289 30 6 0.000000261 0.000000890 0.000000430 31 6 0.000000131 0.000000734 0.000000319 32 1 0.000000393 -0.000000577 0.000000499 33 1 0.000000492 0.000000290 0.000000645 34 1 -0.000000073 -0.000000049 -0.000000062 35 1 0.000000077 0.000000550 0.000000103 36 1 -0.000000172 -0.000000179 -0.000000232 37 1 -0.000000191 -0.000000689 -0.000000275 38 1 -0.000000312 -0.000001114 -0.000000435 39 1 -0.000000386 -0.000000796 -0.000000586 40 1 -0.000000271 -0.000000377 -0.000000410 41 1 -0.000000012 0.000000269 -0.000000002 42 1 0.000000238 0.000001022 0.000000379 43 1 0.000000345 0.000001066 0.000000496 44 1 0.000000278 0.000000280 0.000000415 45 1 0.000000203 -0.000000060 0.000000274 46 1 -0.000000224 0.000000384 -0.000000307 47 1 -0.000000242 0.000000613 -0.000000308 48 1 -0.000000155 0.000000699 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000093 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 89 DE= 1.31D-10 DEPred=-1.90D-11 R=-6.85D+00 Trust test=-6.85D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00297 0.00370 0.00424 0.00782 Eigenvalues --- 0.00840 0.01012 0.01066 0.01533 0.01659 Eigenvalues --- 0.01827 0.01917 0.01996 0.02107 0.02125 Eigenvalues --- 0.02176 0.02192 0.02207 0.02222 0.02232 Eigenvalues --- 0.02237 0.02249 0.02260 0.02264 0.02274 Eigenvalues --- 0.02289 0.02300 0.02324 0.02343 0.02425 Eigenvalues --- 0.02519 0.02711 0.03138 0.03308 0.04450 Eigenvalues --- 0.04837 0.05001 0.05141 0.05408 0.05536 Eigenvalues --- 0.05611 0.05963 0.06669 0.07003 0.07227 Eigenvalues --- 0.07536 0.08463 0.08677 0.09517 0.12418 Eigenvalues --- 0.15116 0.15366 0.15537 0.15867 0.15942 Eigenvalues --- 0.15985 0.15996 0.16002 0.16005 0.16010 Eigenvalues --- 0.16019 0.16057 0.16159 0.17362 0.17940 Eigenvalues --- 0.18988 0.19153 0.20649 0.21926 0.22055 Eigenvalues --- 0.22757 0.23021 0.23175 0.23486 0.23676 Eigenvalues --- 0.23804 0.24151 0.24716 0.24823 0.24993 Eigenvalues --- 0.25009 0.25120 0.25758 0.26220 0.26678 Eigenvalues --- 0.27677 0.29205 0.29590 0.30184 0.30682 Eigenvalues --- 0.33130 0.33755 0.34124 0.34474 0.34707 Eigenvalues --- 0.34721 0.34966 0.35036 0.35360 0.35492 Eigenvalues --- 0.35533 0.35570 0.35590 0.35605 0.35611 Eigenvalues --- 0.35911 0.36054 0.36281 0.36352 0.36625 Eigenvalues --- 0.38395 0.40319 0.40984 0.42640 0.43262 Eigenvalues --- 0.43335 0.43682 0.45954 0.46129 0.46268 Eigenvalues --- 0.47231 0.47286 0.47476 0.47790 0.48036 Eigenvalues --- 0.48521 0.49007 0.50340 0.50860 0.51674 Eigenvalues --- 0.52525 0.53419 0.53949 0.55631 0.59908 Eigenvalues --- 0.64047 0.67128 1.29871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.41841537D-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= 2.54208305D-03 Quartic linear search produced a step of -0.94204. Iteration 1 RMS(Cart)= 0.00004905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 -0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91247 A25 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 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0.00001 -3.12027 D28 0.01270 0.00000 0.00000 -0.00000 0.00000 0.01270 D29 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D30 0.91733 -0.00000 -0.00001 0.00000 -0.00000 0.91733 D31 3.03352 -0.00000 -0.00001 0.00000 -0.00000 3.03352 D32 -1.13131 0.00000 -0.00001 0.00000 -0.00000 -1.13131 D33 3.04471 -0.00000 -0.00001 0.00000 -0.00000 3.04471 D34 -1.12229 -0.00000 -0.00000 0.00000 -0.00000 -1.12229 D35 0.99608 -0.00000 -0.00000 0.00000 -0.00000 0.99608 D36 -1.14795 0.00000 -0.00000 0.00000 -0.00000 -1.14795 D37 0.96823 -0.00000 -0.00000 0.00000 -0.00000 0.96823 D38 3.08660 0.00000 -0.00000 0.00000 -0.00000 3.08659 D39 -1.05074 0.00000 -0.00001 -0.00000 -0.00001 -1.05074 D40 1.07911 -0.00000 -0.00001 -0.00000 -0.00001 1.07910 D41 -3.13881 0.00000 -0.00000 -0.00000 -0.00001 -3.13882 D42 3.12134 0.00000 -0.00001 -0.00000 -0.00001 3.12133 D43 -1.03200 -0.00000 -0.00001 -0.00000 -0.00001 -1.03201 D44 1.03326 0.00000 -0.00001 -0.00000 -0.00001 1.03325 D45 1.01148 0.00000 -0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D105 -0.01270 0.00000 -0.00000 0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 0.00000 0.00116 D112 -3.14019 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.027687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976544 7.927046 6.670902 2 9 0 -1.997759 10.815077 2.821739 3 9 0 2.359757 9.388049 -0.061907 4 8 0 1.085631 8.421244 4.461238 5 7 0 1.126763 11.192997 5.092102 6 7 0 2.133670 10.914670 5.950873 7 7 0 2.715804 12.606123 4.574902 8 7 0 -0.490480 7.381932 6.489620 9 7 0 3.766014 4.254027 11.994197 10 6 0 3.058690 11.785250 5.601502 11 6 0 1.495570 12.200643 4.282498 12 6 0 -0.102815 10.427999 5.112368 13 6 0 -0.055571 9.191729 4.175586 14 6 0 -1.349476 8.336411 4.371342 15 6 0 -1.363205 7.113822 3.443063 16 6 0 -1.475569 7.878477 5.801370 17 6 0 -2.192664 7.231341 8.033148 18 6 0 -0.873230 7.015057 7.765435 19 6 0 2.983991 4.723168 11.281804 20 6 0 0.122016 6.432874 8.683173 21 6 0 -0.114137 6.374134 10.060776 22 6 0 0.817848 5.812388 10.915239 23 6 0 2.013691 5.303843 10.399537 24 6 0 2.264822 5.364860 9.026414 25 6 0 1.323766 5.925776 8.179831 26 6 0 0.065317 9.651159 2.725980 27 6 0 1.174706 9.300941 1.960742 28 6 0 1.276538 9.742011 0.653134 29 6 0 0.310466 10.530597 0.055137 30 6 0 -0.801523 10.887470 0.807231 31 6 0 -0.900506 10.445482 2.113000 32 1 0 4.012323 11.835322 6.107986 33 1 0 0.851194 12.602861 3.514216 34 1 0 0.925576 7.985654 5.320496 35 1 0 -2.207843 8.969384 4.137410 36 1 0 -2.742819 7.006249 8.933939 37 1 0 -1.027306 6.785540 10.475291 38 1 0 0.628423 5.772818 11.981491 39 1 0 3.192692 4.971024 8.628287 40 1 0 1.513346 5.968186 7.114576 41 1 0 1.952454 8.686521 2.392898 42 1 0 0.429446 10.854603 -0.971501 43 1 0 -1.592430 11.502702 0.395388 44 1 0 -0.928577 11.082703 4.834565 45 1 0 -0.245211 10.104491 6.142785 46 1 0 -0.478077 6.499642 3.616360 47 1 0 -2.251499 6.506124 3.627337 48 1 0 -1.372633 7.422588 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910682 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476876 3.880722 5.598385 2.842937 0.000000 6 N 5.963105 5.183638 6.207673 3.087810 1.352338 7 N 7.660927 5.338455 5.655330 4.492615 2.188486 8 N 2.551573 5.245163 7.420974 2.771034 4.369525 9 N 9.342945 12.665009 13.178975 9.016409 10.136759 10 C 7.242472 5.851154 6.189449 4.063213 2.083890 11 C 6.630830 4.031992 5.247033 3.805766 1.344183 12 C 4.116080 2.997937 5.823991 2.421454 1.448272 13 C 4.044515 2.870585 4.881464 1.406266 2.498597 14 C 2.846560 2.994216 5.875206 2.438242 3.848550 15 C 3.699073 3.806310 5.596191 2.956828 5.055584 16 C 1.735330 4.215982 7.167046 2.941138 4.273316 17 C 1.718774 6.327711 9.534455 4.992157 5.946685 18 C 2.540405 6.335997 8.794918 4.090504 5.348071 19 C 8.188603 11.554302 12.281309 7.987469 9.144419 20 C 3.985330 7.619288 9.498261 4.765176 6.046824 21 C 4.700655 8.699061 10.847697 6.081523 7.031998 22 C 6.073185 9.922665 11.647341 6.966489 7.934438 23 C 6.759168 10.192569 11.235760 6.770737 7.977321 24 C 6.291673 9.293678 9.939448 5.618969 7.123284 25 C 4.977410 7.977904 8.999270 4.484641 6.108723 26 C 5.271422 2.370688 3.620220 2.358994 3.017029 27 C 6.426980 3.619180 2.345856 2.652222 3.658905 28 C 7.589225 4.071283 1.345338 4.035162 4.672497 29 C 7.832704 3.614266 2.349193 4.946107 5.145495 30 C 6.919355 2.344028 3.605184 4.795351 4.708689 31 C 5.605972 1.357526 4.059273 3.681915 3.680168 32 H 8.027188 6.925417 6.840153 4.788866 3.125870 33 H 6.817587 3.433982 5.039785 4.293918 2.133864 34 H 4.129597 4.774444 5.744027 0.976566 3.221752 35 H 2.845338 2.276337 6.218723 3.354444 4.120132 36 H 2.454349 7.240253 10.612939 6.055105 6.874753 37 H 4.424471 8.703782 11.370039 6.580948 7.283160 38 H 6.770438 10.780643 12.692945 7.986076 8.780112 39 H 7.115399 9.737030 9.783832 5.805862 7.448867 40 H 4.918648 7.365370 7.994610 3.638769 5.615915 41 H 6.570627 4.507643 2.585363 2.258270 3.774902 42 H 8.864406 4.503506 2.589255 5.988862 6.112940 43 H 7.354126 2.554271 4.505625 5.761816 5.435903 44 H 4.186224 2.294830 6.136809 3.358537 2.074346 45 H 3.532755 3.821741 6.767373 2.726181 2.042325 46 H 4.196432 4.643689 5.470452 2.617548 5.175027 47 H 3.436276 4.390951 6.571126 3.936942 5.960282 48 H 4.593240 3.475720 4.882350 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433582 6.421727 0.000000 9 N 9.140595 11.220802 7.629017 0.000000 10 C 1.317434 1.358423 5.724909 9.903847 0.000000 11 C 2.200994 1.318668 5.660014 11.303713 2.087024 12 C 2.437581 3.602458 3.365358 10.022242 3.475126 13 C 3.303475 4.415661 2.969725 10.005803 4.296302 14 C 4.612445 5.899015 2.477096 10.046991 5.730595 15 C 5.741401 6.934316 3.180416 10.373486 6.784855 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051441 8.058585 2.302734 7.749849 7.363946 18 C 5.247958 7.370257 1.381593 6.857718 6.549606 19 C 8.214412 10.353523 6.488914 1.157220 9.063355 20 C 5.621272 7.855866 2.467293 5.384142 6.838763 21 C 6.523833 8.771606 3.729671 4.825820 7.696241 22 C 7.239447 9.484563 4.874555 3.504900 8.302545 23 C 7.161451 9.367104 5.086922 2.591465 8.131531 24 C 6.346380 8.512064 4.253891 3.506461 7.319949 25 C 5.523881 7.717533 2.875533 4.827909 6.632584 26 C 4.034164 4.378973 4.429818 11.345662 4.667253 27 C 4.409635 4.486985 5.192897 11.526337 4.793362 28 C 5.493255 5.065065 6.538876 12.842710 5.642450 29 C 6.183145 5.524647 7.208202 13.923983 6.315778 30 C 5.922259 5.433296 6.683943 13.784527 6.220313 31 C 4.914837 4.879244 5.358009 12.559800 5.444250 32 H 2.098004 2.150684 6.344570 9.601260 1.080948 33 H 3.229866 2.145189 6.157209 12.251910 3.146155 34 H 3.230480 5.010944 1.933015 8.156679 4.366471 35 H 5.091318 6.136739 3.316962 10.938495 6.148906 36 H 6.924924 8.953008 3.344976 7.700963 8.222013 37 H 6.892884 9.094210 4.065641 5.629525 8.089888 38 H 8.066769 10.291199 5.831110 3.485881 9.097241 39 H 6.604317 8.657488 4.894092 3.488858 7.457417 40 H 5.119249 7.208194 2.530725 5.641237 6.206103 41 H 4.201984 4.550507 4.944999 10.729443 4.595761 42 H 7.129324 6.249627 8.280945 14.926809 7.140266 43 H 6.715133 6.103011 7.438730 14.689744 6.986871 44 H 3.263699 3.958503 4.077603 10.951271 4.120687 45 H 2.520376 4.181390 2.755501 9.195482 3.746158 46 H 5.635924 6.957642 3.005696 9.656254 6.662369 47 H 6.638057 7.923507 3.472879 10.549254 7.743682 48 H 6.092835 6.951975 4.187338 11.338519 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895167 3.919047 2.562068 1.535127 0.000000 16 C 5.460381 2.976448 2.526697 1.506845 2.481720 17 C 7.236325 4.808019 4.826082 3.916754 4.665908 18 C 6.680746 4.390954 4.277088 3.673235 4.351177 19 C 10.349798 8.951838 8.927783 8.921264 9.276810 20 C 7.383749 5.363042 5.287831 4.937674 5.488928 21 C 8.362288 6.396928 6.525161 6.143797 6.775060 22 C 9.233762 7.471599 7.589844 7.341019 7.892030 23 C 9.233226 7.660987 7.624636 7.539661 7.941787 24 C 8.356100 6.823550 6.599976 6.600224 6.884421 25 C 7.388686 5.631561 5.348177 5.240417 5.573889 26 C 3.311833 2.515273 1.525467 2.537207 2.998827 27 C 3.728509 3.582606 2.535950 3.621161 3.663571 28 C 4.389207 4.717835 3.805916 4.764109 4.653958 29 C 4.697244 5.075126 4.347947 5.118543 5.094464 30 C 4.367899 4.385603 3.844191 4.417131 4.637188 31 C 3.678110 3.103679 2.557356 3.122477 3.617059 32 H 3.130481 4.461633 5.222118 6.633793 7.634833 33 H 1.080397 2.862560 3.591025 4.876496 5.919305 34 H 4.378181 2.658186 1.930825 2.489938 3.085995 35 H 4.917047 2.740300 2.164063 1.091867 2.153751 36 H 8.159753 5.769090 5.885537 4.952577 5.662564 37 H 8.604588 6.548522 6.813245 6.306123 7.047896 38 H 10.066944 8.330082 8.549208 8.270336 8.869590 39 H 8.604272 7.280153 6.942054 7.076631 7.227333 40 H 6.845766 5.148859 4.635773 4.618395 4.802816 41 H 4.016016 3.827844 2.732284 3.865173 3.817044 42 H 5.527473 6.121990 5.430737 6.168617 6.057674 43 H 5.013231 5.061999 4.689608 5.088481 5.348190 44 H 2.725996 1.089814 2.184532 2.816710 4.228144 45 H 3.299217 1.089354 2.176918 2.735602 4.181210 46 H 6.069632 4.220290 2.781830 2.168653 1.091192 47 H 6.848161 4.712034 3.512143 2.171897 1.091935 48 H 5.883327 4.245125 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434246 2.792679 24 C 5.541633 4.933509 3.763055 2.452704 2.418695 25 C 4.160095 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254600 5.764201 10.295916 6.771168 27 C 4.878297 7.245449 6.566108 10.540954 7.384107 28 C 6.127902 8.532493 7.914709 11.877408 8.761555 29 C 6.575930 8.988848 8.556217 12.919443 9.553525 30 C 5.869396 8.216838 7.963501 12.729706 9.095428 31 C 4.530374 6.859192 6.612003 11.484823 7.766192 32 H 6.772562 7.962710 7.060504 8.854863 7.138103 33 H 5.741490 7.651081 7.229804 11.268266 8.081989 34 H 2.451168 4.201296 3.186768 7.100569 3.790043 35 H 2.120158 4.265887 4.331646 9.799381 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742419 2.723919 4.581959 2.158009 38 H 6.859626 5.067074 4.644700 2.672084 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782504 4.021673 2.686131 4.591149 2.147611 41 H 4.901220 7.149264 6.296224 9.786975 6.927986 42 H 7.639254 10.054213 9.631882 13.937851 10.623509 43 H 6.509478 8.771555 8.658742 13.616892 9.865589 44 H 3.391310 5.163510 5.013862 9.865027 6.126698 45 H 2.566220 3.952346 3.545703 8.111468 4.479866 46 H 2.769556 4.794080 4.199598 8.596557 5.102662 47 H 2.685486 4.465486 4.391184 9.443524 5.585733 48 H 3.436835 5.699234 5.407529 10.257502 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035566 9.075595 9.032098 7.931308 6.723590 27 C 8.708494 9.616671 9.375177 8.161177 7.077502 28 C 10.088622 10.998324 10.734669 9.499894 8.439020 29 C 10.842936 11.851613 11.714373 10.535091 9.393711 30 C 10.318469 11.425876 11.450531 10.366131 9.137314 31 C 8.964451 10.094439 10.178196 9.144797 7.885529 32 H 7.904226 8.342067 8.066732 7.310121 6.814955 33 H 9.087703 10.044241 10.101223 9.207135 8.159335 34 H 5.113536 6.002986 5.845747 4.732438 3.546470 35 H 6.797440 8.066002 8.394747 7.543188 6.170655 36 H 2.929045 4.246081 5.260281 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271293 9.065223 8.692096 7.425264 6.442481 42 H 11.919783 12.917793 12.752305 11.552671 10.432643 43 H 11.041163 12.200671 12.309060 11.271473 10.010188 44 H 7.081470 8.234125 8.545237 7.775804 6.546583 45 H 5.411414 6.506040 6.802118 6.089309 4.906415 46 H 6.455904 7.444822 7.324638 6.170892 4.939760 47 H 6.780477 7.938241 8.093208 7.130896 5.817605 48 H 7.837397 8.942065 8.944579 7.837193 6.554265 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628036 6.451503 7.214086 7.222849 33 H 3.154594 3.663416 4.068313 4.068401 3.605802 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044226 4.092296 36 H 7.308894 8.320943 9.602674 10.028793 9.212811 37 H 8.334112 9.147330 10.513002 11.153237 10.504676 38 H 10.051025 10.637739 12.021074 12.844278 12.372086 39 H 8.156064 8.202232 9.488785 10.616731 10.589005 40 H 5.909387 6.146864 7.486526 8.491066 8.327100 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982127 4.913691 4.968197 4.034066 45 H 3.460707 4.489024 5.708185 6.127789 5.421317 46 H 3.319656 3.649663 4.729941 5.436240 5.220044 47 H 4.008906 4.725191 5.635947 5.959921 5.408477 48 H 2.672604 3.194839 3.928997 4.239615 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482858 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996808 4.958506 0.000000 35 H 2.825992 7.126516 4.790432 3.490808 0.000000 36 H 7.857967 8.771425 8.579766 5.241500 5.210258 37 H 9.129029 8.364898 9.264263 5.641448 6.806731 38 H 11.025358 9.094108 10.880894 7.025226 8.932639 39 H 9.443142 7.358146 9.480574 5.016901 8.082119 40 H 7.133626 6.456113 7.577596 2.763037 5.631870 41 H 3.363282 5.287711 4.219934 3.180648 4.520112 42 H 3.383830 7.994871 4.832798 6.932983 6.050647 43 H 2.132291 8.009847 4.112023 6.554897 4.560610 44 H 2.795310 5.157570 2.687338 3.642215 2.566840 45 H 4.096932 4.596039 3.788579 2.556633 3.026867 46 H 4.243606 7.405496 6.247134 2.661307 3.059937 47 H 4.431358 8.590078 6.841761 3.892250 2.515895 48 H 3.072644 7.889575 5.747174 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821439 10.108603 7.363640 5.465932 42 H 11.090124 12.235541 13.915608 11.593446 9.509814 43 H 9.718453 11.143403 13.114936 11.547331 9.242522 44 H 6.059193 7.091767 9.038677 8.290345 6.108988 45 H 4.860832 5.513413 7.322371 6.659534 4.598470 46 H 5.801926 6.886823 8.469240 6.397705 4.060262 47 H 5.352713 6.962126 8.866994 7.550183 5.159872 48 H 6.692486 8.111263 9.929691 8.104815 5.718809 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967132 4.508147 0.000000 45 H 4.571873 7.185464 6.066511 1.770685 0.000000 46 H 3.490958 6.390443 6.053682 4.763552 4.408173 47 H 4.893996 6.873577 5.987124 4.914529 4.827102 48 H 3.557210 5.135113 4.549719 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724394 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4775216467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000015 -0.000022 0.000024 Rot= 1.000000 0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3556 2383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3511 3433. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000222 -0.000000075 2 9 0.000000261 0.000000731 0.000000389 3 9 0.000000080 0.000000622 0.000000110 4 8 -0.000000032 0.000000058 -0.000000020 5 7 0.000000333 -0.000000082 0.000000313 6 7 0.000000287 -0.000000240 0.000000528 7 7 0.000000520 -0.000000196 0.000000561 8 7 -0.000000086 -0.000000051 -0.000000171 9 7 -0.000000415 -0.000001459 -0.000000649 10 6 0.000000392 -0.000000391 0.000000472 11 6 0.000000394 0.000000123 0.000000626 12 6 0.000000207 0.000000106 0.000000344 13 6 0.000000106 0.000000262 0.000000143 14 6 -0.000000025 0.000000450 0.000000006 15 6 -0.000000162 0.000000539 -0.000000184 16 6 -0.000000131 0.000000184 -0.000000131 17 6 -0.000000172 -0.000000185 -0.000000265 18 6 -0.000000196 -0.000000223 -0.000000148 19 6 -0.000000587 -0.000001205 -0.000000769 20 6 -0.000000249 -0.000000497 -0.000000352 21 6 -0.000000226 -0.000000701 -0.000000299 22 6 -0.000000227 -0.000000990 -0.000000451 23 6 -0.000000334 -0.000000991 -0.000000484 24 6 -0.000000364 -0.000000787 -0.000000450 25 6 -0.000000261 -0.000000598 -0.000000432 26 6 0.000000130 0.000000473 0.000000187 27 6 0.000000062 0.000000456 0.000000128 28 6 0.000000098 0.000000672 0.000000197 29 6 0.000000216 0.000000872 0.000000318 30 6 0.000000268 0.000000899 0.000000390 31 6 0.000000238 0.000000677 0.000000300 32 1 0.000000395 -0.000000553 0.000000508 33 1 0.000000508 0.000000230 0.000000644 34 1 -0.000000091 -0.000000044 -0.000000137 35 1 0.000000021 0.000000477 0.000000058 36 1 -0.000000157 -0.000000198 -0.000000228 37 1 -0.000000194 -0.000000646 -0.000000274 38 1 -0.000000303 -0.000001084 -0.000000467 39 1 -0.000000409 -0.000000822 -0.000000586 40 1 -0.000000294 -0.000000388 -0.000000415 41 1 -0.000000011 0.000000280 0.000000012 42 1 0.000000244 0.000001019 0.000000376 43 1 0.000000335 0.000001058 0.000000495 44 1 0.000000323 0.000000242 0.000000413 45 1 0.000000186 -0.000000014 0.000000259 46 1 -0.000000242 0.000000385 -0.000000313 47 1 -0.000000249 0.000000610 -0.000000317 48 1 -0.000000149 0.000000700 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001459 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000057 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 90 DE= -1.34D-10 DEPred=-8.03D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00264 0.00301 0.00361 0.00416 0.00787 Eigenvalues --- 0.00840 0.01016 0.01088 0.01559 0.01660 Eigenvalues --- 0.01827 0.01920 0.01998 0.02106 0.02125 Eigenvalues --- 0.02176 0.02192 0.02207 0.02221 0.02232 Eigenvalues --- 0.02237 0.02249 0.02260 0.02264 0.02274 Eigenvalues --- 0.02290 0.02300 0.02331 0.02343 0.02429 Eigenvalues --- 0.02519 0.02703 0.03156 0.03303 0.04461 Eigenvalues --- 0.04856 0.04991 0.05147 0.05416 0.05531 Eigenvalues --- 0.05609 0.05970 0.06669 0.06980 0.07257 Eigenvalues --- 0.07471 0.08471 0.08676 0.09531 0.12476 Eigenvalues --- 0.15106 0.15369 0.15529 0.15870 0.15940 Eigenvalues --- 0.15982 0.15996 0.16002 0.16005 0.16010 Eigenvalues --- 0.16019 0.16057 0.16145 0.17345 0.17930 Eigenvalues --- 0.19084 0.19139 0.20664 0.21934 0.22075 Eigenvalues --- 0.22760 0.23038 0.23132 0.23468 0.23695 Eigenvalues --- 0.23873 0.24147 0.24679 0.24798 0.24977 Eigenvalues --- 0.24998 0.25121 0.25763 0.26235 0.26697 Eigenvalues --- 0.27861 0.29166 0.29571 0.30174 0.30686 Eigenvalues --- 0.33133 0.33792 0.34065 0.34482 0.34702 Eigenvalues --- 0.34720 0.34968 0.35043 0.35389 0.35488 Eigenvalues --- 0.35533 0.35571 0.35592 0.35605 0.35610 Eigenvalues --- 0.35911 0.36061 0.36293 0.36356 0.36656 Eigenvalues --- 0.38373 0.40320 0.40975 0.42673 0.43244 Eigenvalues --- 0.43346 0.43730 0.45982 0.46170 0.46221 Eigenvalues --- 0.47221 0.47301 0.47497 0.47808 0.48055 Eigenvalues --- 0.48520 0.49039 0.50509 0.50851 0.51674 Eigenvalues --- 0.52516 0.53478 0.53927 0.55724 0.59956 Eigenvalues --- 0.63995 0.67088 1.29855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.13278888D-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= 2.63772732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91247 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 -0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 -0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 -0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00001 -0.00001 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00001 -0.00001 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95110 0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 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0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 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 0.000028 0.000004 NO Predicted change in Energy=-1.405515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927009 6.670889 2 9 0 -1.997754 10.815096 2.821750 3 9 0 2.359739 9.388037 -0.061916 4 8 0 1.085623 8.421235 4.461232 5 7 0 1.126777 11.192981 5.092107 6 7 0 2.133677 10.914647 5.950885 7 7 0 2.715838 12.606084 4.574904 8 7 0 -0.490484 7.381938 6.489620 9 7 0 3.766033 4.254085 11.994210 10 6 0 3.058710 11.785214 5.601511 11 6 0 1.495600 12.200618 4.282499 12 6 0 -0.102808 10.427996 5.112371 13 6 0 -0.055575 9.191727 4.175585 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363223 7.113832 3.443056 16 6 0 -1.475575 7.878473 5.801367 17 6 0 -2.192677 7.231304 8.033134 18 6 0 -0.873236 7.015045 7.765430 19 6 0 2.984005 4.723212 11.281813 20 6 0 0.122013 6.432875 8.683170 21 6 0 -0.114153 6.374110 10.060770 22 6 0 0.817836 5.812378 10.915237 23 6 0 2.013699 5.303871 10.399542 24 6 0 2.264844 5.364912 9.026423 25 6 0 1.323782 5.925814 8.179836 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174695 9.300935 1.960737 28 6 0 1.276526 9.742007 0.653130 29 6 0 0.310459 10.530605 0.055139 30 6 0 -0.801523 10.887485 0.807238 31 6 0 -0.900506 10.445494 2.113006 32 1 0 4.012340 11.835277 6.107999 33 1 0 0.851232 12.602838 3.514211 34 1 0 0.925570 7.985650 5.320493 35 1 0 -2.207849 8.969396 4.137417 36 1 0 -2.742835 7.006196 8.933919 37 1 0 -1.027338 6.785486 10.475281 38 1 0 0.628400 5.772790 11.981486 39 1 0 3.192729 4.971106 8.628302 40 1 0 1.513374 5.968241 7.114584 41 1 0 1.952439 8.686506 2.392889 42 1 0 0.429439 10.854613 -0.971499 43 1 0 -1.592426 11.502727 0.395400 44 1 0 -0.928564 11.082709 4.834569 45 1 0 -0.245208 10.104487 6.142787 46 1 0 -0.478098 6.499647 3.616346 47 1 0 -2.251521 6.506139 3.627331 48 1 0 -1.372655 7.422604 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650608 4.233874 4.797597 0.000000 5 N 5.476904 3.880723 5.598389 2.842933 0.000000 6 N 5.963127 5.183640 6.207690 3.087812 1.352338 7 N 7.660957 5.338458 5.655327 4.492602 2.188486 8 N 2.551573 5.245161 7.420972 2.771031 4.369511 9 N 9.342946 12.664996 13.178971 9.016401 10.136714 10 C 7.242497 5.851156 6.189460 4.063208 2.083890 11 C 6.630862 4.031995 5.247026 3.805753 1.344183 12 C 4.116108 2.997935 5.823993 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875204 2.438242 3.848549 15 C 3.699055 3.806311 5.596184 2.956829 5.055583 16 C 1.735330 4.215987 7.167043 2.941138 4.273319 17 C 1.718774 6.327723 9.534454 4.992161 5.946704 18 C 2.540405 6.336000 8.794916 4.090504 5.348070 19 C 8.188604 11.554291 12.281306 7.987462 9.144379 20 C 3.985330 7.619287 9.498260 4.765175 6.046809 21 C 4.700654 8.699065 10.847703 6.081530 7.032001 22 C 6.073185 9.922664 11.647346 6.966493 7.934430 23 C 6.759169 10.192561 11.235757 6.770732 7.977287 24 C 6.291674 9.293665 9.939438 5.618954 7.123231 25 C 4.977412 7.977893 8.999259 4.484626 6.108677 26 C 5.271430 2.370688 3.620220 2.358993 3.017030 27 C 6.426982 3.619180 2.345856 2.652221 3.658908 28 C 7.589227 4.071283 1.345338 4.035161 4.672501 29 C 7.832709 3.614266 2.349193 4.946106 5.145499 30 C 6.919364 2.344028 3.605184 4.795350 4.708691 31 C 5.605984 1.357526 4.059273 3.681915 3.680170 32 H 8.027210 6.925420 6.840170 4.788862 3.125869 33 H 6.817622 3.433984 5.039764 4.293902 2.133864 34 H 4.129602 4.774444 5.744027 0.976566 3.221742 35 H 2.845341 2.276341 6.218722 3.354444 4.120132 36 H 2.454348 7.240267 10.612938 6.055110 6.874779 37 H 4.424469 8.703792 11.370051 6.580962 7.283185 38 H 6.770437 10.780645 12.692954 7.986084 8.780114 39 H 7.115401 9.737011 9.783815 5.805838 7.448796 40 H 4.918651 7.365355 7.994591 3.638740 5.615850 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864410 4.503506 2.589255 5.988862 6.112944 43 H 7.354137 2.554271 4.505625 5.761816 5.435904 44 H 4.186262 2.294826 6.136808 3.358537 2.074346 45 H 3.532785 3.821737 6.767376 2.726183 2.042325 46 H 4.196414 4.643689 5.470441 2.617548 5.175024 47 H 3.436247 4.390954 6.571118 3.936942 5.960281 48 H 4.593224 3.475720 4.882343 3.362097 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421709 0.000000 9 N 9.140539 11.220735 7.629017 0.000000 10 C 1.317434 1.358422 5.724889 9.903777 0.000000 11 C 2.200994 1.318668 5.659999 11.303660 2.087024 12 C 2.437581 3.602458 3.365350 10.022216 3.475125 13 C 3.303478 4.415656 2.969721 10.005792 4.296302 14 C 4.612444 5.899012 2.477098 10.046992 5.730593 15 C 5.741403 6.934309 3.180426 10.373508 6.784853 16 C 4.718836 6.436029 1.300248 8.886053 5.988515 17 C 6.051455 8.058605 2.302734 7.749850 7.363962 18 C 5.247952 7.370253 1.381593 6.857718 6.549599 19 C 8.214361 10.353463 6.488914 1.157220 9.063292 20 C 5.621251 7.855844 2.467293 5.384142 6.838739 21 C 6.523832 8.771606 3.729672 4.825820 7.696239 22 C 7.239432 9.484549 4.874556 3.504900 8.302527 23 C 7.161407 9.367055 5.086922 2.591465 8.131478 24 C 6.346314 8.511990 4.253891 3.506461 7.319871 25 C 5.523823 7.717471 2.875533 4.827909 6.632518 26 C 4.034172 4.378970 4.429816 11.345653 4.667257 27 C 4.409647 4.486981 5.192894 11.526330 4.793369 28 C 5.493269 5.065063 6.538874 12.842704 5.642460 29 C 6.183156 5.524648 7.208201 13.923975 6.315787 30 C 5.922267 5.433297 6.683942 13.784517 6.220320 31 C 4.914843 4.879245 5.358008 12.559789 5.444254 32 H 2.098004 2.150684 6.344549 9.601178 1.080948 33 H 3.229866 2.145189 6.157196 12.251862 3.146155 34 H 3.230471 5.010925 1.933012 8.156672 4.366456 35 H 5.091317 6.136740 3.316960 10.938492 6.148906 36 H 6.924944 8.953036 3.344976 7.700964 8.222035 37 H 6.892906 9.094238 4.065643 5.629524 8.089913 38 H 8.066766 10.291198 5.831111 3.485881 9.097237 39 H 6.604228 8.657386 4.894091 3.488859 7.457310 40 H 5.119170 7.208110 2.530724 5.641237 6.206014 41 H 4.201999 4.550501 4.944996 10.729439 4.595768 42 H 7.129335 6.249628 8.280944 14.926802 7.140276 43 H 6.715139 6.103014 7.438730 14.689733 6.986877 44 H 3.263698 3.958505 4.077599 10.951246 4.120687 45 H 2.520373 4.181392 2.755491 9.195456 3.746157 46 H 5.635926 6.957631 3.005710 9.656282 6.662365 47 H 6.638058 7.923501 3.472891 10.549282 7.743679 48 H 6.092840 6.951969 4.187347 11.338541 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976453 2.526698 1.506845 2.481719 17 C 7.236347 4.808039 4.826089 3.916754 4.665898 18 C 6.680745 4.390958 4.277090 3.673236 4.351180 19 C 10.349751 8.951814 8.927773 8.921265 9.276830 20 C 7.383733 5.363035 5.287828 4.937675 5.488938 21 C 8.362291 6.396935 6.525166 6.143800 6.775065 22 C 9.233752 7.471597 7.589845 7.341022 7.892040 23 C 9.233188 7.660968 7.624628 7.539663 7.941805 24 C 8.356041 6.823518 6.599961 6.600226 6.884445 25 C 7.388635 5.631532 5.348163 5.240419 5.573911 26 C 3.311828 2.515273 1.525467 2.537207 2.998824 27 C 3.728501 3.582607 2.535950 3.621159 3.663566 28 C 4.389200 4.717836 3.805916 4.764108 4.653952 29 C 4.697240 5.075126 4.347948 5.118543 5.094460 30 C 4.367898 4.385602 3.844191 4.417132 4.637187 31 C 3.678108 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222118 6.633790 7.634832 33 H 1.080397 2.862560 3.591016 4.876493 5.919296 34 H 4.378164 2.658182 1.930824 2.489939 3.086003 35 H 4.917049 2.740300 2.164063 1.091867 2.153751 36 H 8.159783 5.769114 5.885545 4.952577 5.662552 37 H 8.604616 6.548544 6.813258 6.306126 7.047895 38 H 10.066947 8.330087 8.549213 8.270338 8.869597 39 H 8.604190 7.280108 6.942032 7.076632 7.227362 40 H 6.845695 5.148817 4.635750 4.618397 4.802844 41 H 4.016006 3.827847 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168617 6.057670 43 H 5.013231 5.061998 4.689609 5.088483 5.348189 44 H 2.725999 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735601 4.181210 46 H 6.069622 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540948 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761553 29 C 6.575930 8.988852 8.556218 12.919437 9.553524 30 C 5.869398 8.216845 7.963503 12.729698 9.095427 31 C 4.530376 6.859200 6.612005 11.484813 7.766191 32 H 6.772558 7.962722 7.060494 8.854789 7.138075 33 H 5.741494 7.651106 7.229805 11.268224 8.081977 34 H 2.451168 4.201300 3.186769 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932393 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021676 2.686133 4.591149 2.147611 41 H 4.901217 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054216 9.631883 13.937845 10.623508 43 H 6.509482 8.771563 8.658745 13.616883 9.865589 44 H 3.391319 5.163536 5.013870 9.865005 6.126696 45 H 2.566225 3.952369 3.545707 8.111444 4.479859 46 H 2.769556 4.794071 4.199603 8.596583 5.102676 47 H 2.685484 4.465470 4.391186 9.443550 5.585745 48 H 3.436835 5.699225 5.407532 10.257522 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075597 9.032092 7.931295 6.723578 27 C 8.708499 9.616675 9.375173 8.161165 7.077490 28 C 10.088628 10.998328 10.734665 9.499883 8.439009 29 C 10.842942 11.851616 11.714368 10.535080 9.393701 30 C 10.318474 11.425878 11.450525 10.366119 9.137304 31 C 8.964456 10.094440 10.178190 9.144784 7.885518 32 H 7.904220 8.342044 8.066671 7.310032 6.814882 33 H 9.087709 10.044234 10.101190 9.207082 8.159290 34 H 5.113542 6.002989 5.845742 4.732424 3.546455 35 H 6.797439 8.066001 8.394745 7.543186 6.170654 36 H 2.929043 4.246080 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271299 9.065228 8.692092 7.425251 6.442468 42 H 11.919788 12.917796 12.752301 11.552660 10.432634 43 H 11.041167 12.200672 12.309053 11.271462 10.010179 44 H 7.081479 8.234125 8.545220 7.775775 6.546559 45 H 5.411421 6.506039 6.802098 6.089276 4.906385 46 H 6.455913 7.444836 7.324662 6.170922 4.939787 47 H 6.780480 7.938251 8.093231 7.130928 5.817635 48 H 7.837402 8.942075 8.944596 7.837216 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628046 6.451516 7.214098 7.222857 33 H 3.154581 3.663397 4.068294 4.068386 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044228 4.092299 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334125 9.147343 10.513014 11.153249 10.504687 38 H 10.051031 10.637747 12.021082 12.844284 12.372090 39 H 8.156044 8.202212 9.488767 10.616714 10.588987 40 H 5.909367 6.146843 7.486508 8.491049 8.327084 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319652 3.649655 4.729932 5.436234 5.220041 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194835 3.928992 4.239611 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996794 4.958489 0.000000 35 H 2.825995 7.126516 4.790435 3.490808 0.000000 36 H 7.857976 8.771445 8.579799 5.241505 5.210259 37 H 9.129040 8.364921 9.264292 5.641461 6.806731 38 H 11.025362 9.094100 10.880899 7.025232 8.932638 39 H 9.443123 7.358025 9.480499 5.016880 8.082117 40 H 7.133610 6.456017 7.577532 2.763008 5.631869 41 H 3.363282 5.287722 4.219914 3.180649 4.520110 42 H 3.383830 7.994884 4.832783 6.932983 6.050649 43 H 2.132291 8.009855 4.112018 6.554897 4.560614 44 H 2.795306 5.157569 2.687343 3.642212 2.566843 45 H 4.096930 4.596038 3.788582 2.556631 3.026863 46 H 4.243603 7.405493 6.247119 2.661316 3.059937 47 H 4.431359 8.590075 6.841755 3.892256 2.515896 48 H 3.072643 7.889576 5.747163 3.761496 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471002 0.000000 41 H 8.225212 8.821452 10.108611 7.363620 5.465908 42 H 11.090128 12.235553 13.915615 11.593429 9.509799 43 H 9.718463 11.143414 13.114939 11.547313 9.242508 44 H 6.059224 7.091791 9.038683 8.290304 6.108953 45 H 4.860860 5.513438 7.322377 6.659489 4.598427 46 H 5.801914 6.886824 8.469252 6.397742 4.060298 47 H 5.352693 6.962117 8.866998 7.550224 5.159913 48 H 6.692474 8.111262 9.929699 8.104843 5.718834 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490947 6.390436 6.053679 4.763554 4.408175 47 H 4.893989 6.873573 5.987126 4.914533 4.827102 48 H 3.557205 5.135109 4.549717 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779471580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000012 -0.000012 0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 886. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3540 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000279 -0.000000066 2 9 0.000000321 0.000000658 0.000000362 3 9 0.000000089 0.000000651 0.000000118 4 8 -0.000000006 0.000000093 0.000000006 5 7 0.000000255 0.000000194 0.000000229 6 7 0.000000512 -0.000000407 0.000000456 7 7 0.000000183 -0.000000074 0.000000604 8 7 -0.000000185 -0.000000203 -0.000000050 9 7 -0.000000594 -0.000001432 -0.000000809 10 6 0.000000401 -0.000000478 0.000000607 11 6 0.000000624 0.000000079 0.000000541 12 6 0.000000129 -0.000000097 0.000000285 13 6 0.000000107 0.000000427 0.000000118 14 6 -0.000000048 0.000000276 -0.000000012 15 6 -0.000000113 0.000000567 -0.000000209 16 6 -0.000000085 0.000000188 -0.000000048 17 6 -0.000000089 -0.000000058 -0.000000180 18 6 -0.000000053 -0.000000198 -0.000000396 19 6 -0.000000055 -0.000001450 -0.000000289 20 6 -0.000000251 -0.000000484 -0.000000273 21 6 -0.000000240 -0.000000606 -0.000000524 22 6 -0.000000434 -0.000000849 -0.000000372 23 6 -0.000000505 -0.000000933 -0.000000585 24 6 -0.000000378 -0.000000800 -0.000000787 25 6 -0.000000389 -0.000000560 -0.000000416 26 6 0.000000083 0.000000461 0.000000214 27 6 0.000000174 0.000000464 0.000000012 28 6 0.000000081 0.000000650 0.000000285 29 6 0.000000220 0.000000870 0.000000288 30 6 0.000000313 0.000000872 0.000000314 31 6 0.000000077 0.000000733 0.000000430 32 1 0.000000435 -0.000000531 0.000000516 33 1 0.000000507 0.000000214 0.000000709 34 1 -0.000000063 -0.000000119 -0.000000061 35 1 0.000000003 0.000000519 0.000000055 36 1 -0.000000154 -0.000000181 -0.000000210 37 1 -0.000000156 -0.000000616 -0.000000260 38 1 -0.000000267 -0.000001073 -0.000000394 39 1 -0.000000390 -0.000000918 -0.000000573 40 1 -0.000000317 -0.000000430 -0.000000391 41 1 0.000000003 0.000000317 0.000000016 42 1 0.000000238 0.000001020 0.000000386 43 1 0.000000317 0.000001036 0.000000492 44 1 0.000000288 0.000000260 0.000000384 45 1 0.000000205 -0.000000015 0.000000290 46 1 -0.000000276 0.000000392 -0.000000329 47 1 -0.000000271 0.000000598 -0.000000308 48 1 -0.000000147 0.000000694 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000083 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 91 DE= 1.09D-11 DEPred=-1.41D-11 R=-7.77D-01 Trust test=-7.77D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00268 0.00285 0.00358 0.00481 0.00776 Eigenvalues --- 0.00839 0.00996 0.01134 0.01560 0.01659 Eigenvalues --- 0.01828 0.01924 0.02007 0.02106 0.02125 Eigenvalues --- 0.02176 0.02191 0.02208 0.02222 0.02231 Eigenvalues --- 0.02238 0.02248 0.02259 0.02263 0.02274 Eigenvalues --- 0.02294 0.02299 0.02327 0.02346 0.02435 Eigenvalues --- 0.02518 0.02702 0.03138 0.03302 0.04482 Eigenvalues --- 0.04811 0.04972 0.05132 0.05395 0.05539 Eigenvalues --- 0.05609 0.05961 0.06666 0.07008 0.07066 Eigenvalues --- 0.07427 0.08476 0.08689 0.09522 0.12422 Eigenvalues --- 0.15082 0.15331 0.15583 0.15873 0.15940 Eigenvalues --- 0.15983 0.15996 0.16003 0.16004 0.16009 Eigenvalues --- 0.16020 0.16058 0.16145 0.17363 0.17971 Eigenvalues --- 0.18970 0.19180 0.20782 0.21979 0.22154 Eigenvalues --- 0.22894 0.23085 0.23207 0.23451 0.23739 Eigenvalues --- 0.24111 0.24212 0.24704 0.24782 0.24987 Eigenvalues --- 0.25042 0.25122 0.25765 0.26215 0.26870 Eigenvalues --- 0.27721 0.29173 0.29567 0.30173 0.30608 Eigenvalues --- 0.33139 0.33786 0.34073 0.34474 0.34699 Eigenvalues --- 0.34718 0.34979 0.35028 0.35370 0.35497 Eigenvalues --- 0.35533 0.35571 0.35587 0.35605 0.35617 Eigenvalues --- 0.35894 0.36056 0.36314 0.36346 0.36708 Eigenvalues --- 0.38414 0.40308 0.41076 0.42670 0.43179 Eigenvalues --- 0.43382 0.44000 0.46004 0.46070 0.46226 Eigenvalues --- 0.47248 0.47285 0.47436 0.47788 0.48084 Eigenvalues --- 0.48510 0.49040 0.50310 0.50904 0.52033 Eigenvalues --- 0.52556 0.53508 0.53972 0.55700 0.59948 Eigenvalues --- 0.63911 0.67145 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.34521372D-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= 2.67917162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.074836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976540 7.927051 6.670903 2 9 0 -1.997765 10.815074 2.821735 3 9 0 2.359761 9.388057 -0.061903 4 8 0 1.085632 8.421251 4.461238 5 7 0 1.126758 11.192998 5.092103 6 7 0 2.133656 10.914682 5.950887 7 7 0 2.715798 12.606128 4.574912 8 7 0 -0.490479 7.381926 6.489616 9 7 0 3.766012 4.254021 11.994195 10 6 0 3.058678 11.785263 5.601520 11 6 0 1.495569 12.200642 4.282498 12 6 0 -0.102820 10.428000 5.112368 13 6 0 -0.055573 9.191730 4.175585 14 6 0 -1.349475 8.336406 4.371339 15 6 0 -1.363195 7.113816 3.443061 16 6 0 -1.475568 7.878474 5.801368 17 6 0 -2.192660 7.231346 8.033148 18 6 0 -0.873227 7.015056 7.765433 19 6 0 2.983990 4.723162 11.281800 20 6 0 0.122018 6.432872 8.683170 21 6 0 -0.114120 6.374164 10.060777 22 6 0 0.817864 5.812417 10.915240 23 6 0 2.013691 5.303838 10.399533 24 6 0 2.264807 5.364822 9.026406 25 6 0 1.323752 5.925740 8.179824 26 6 0 0.065316 9.651161 2.725979 27 6 0 1.174707 9.300946 1.960744 28 6 0 1.276540 9.742016 0.653135 29 6 0 0.310466 10.530599 0.055138 30 6 0 -0.801525 10.887469 0.807228 31 6 0 -0.900509 10.445481 2.112998 32 1 0 4.012304 11.835342 6.108015 33 1 0 0.851199 12.602850 3.514206 34 1 0 0.925576 7.985655 5.320494 35 1 0 -2.207845 8.969375 4.137404 36 1 0 -2.742814 7.006256 8.933940 37 1 0 -1.027276 6.785597 10.475295 38 1 0 0.628452 5.772872 11.981496 39 1 0 3.192665 4.970960 8.628276 40 1 0 1.513320 5.968126 7.114566 41 1 0 1.952455 8.686528 2.392901 42 1 0 0.429449 10.854606 -0.971501 43 1 0 -1.592431 11.502700 0.395384 44 1 0 -0.928583 11.082704 4.834568 45 1 0 -0.245214 10.104491 6.142785 46 1 0 -0.478066 6.499638 3.616363 47 1 0 -2.251489 6.506117 3.627332 48 1 0 -1.372619 7.422582 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910679 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650601 4.233875 4.797595 0.000000 5 N 5.476867 3.880727 5.598382 2.842932 0.000000 6 N 5.963092 5.183644 6.207685 3.087816 1.352337 7 N 7.660918 5.338463 5.655333 4.492612 2.188486 8 N 2.551573 5.245166 7.420972 2.771036 4.369527 9 N 9.342944 12.665014 13.178975 9.016412 10.136762 10 C 7.242460 5.851161 6.189462 4.063217 2.083890 11 C 6.630824 4.031999 5.247025 3.805758 1.344183 12 C 4.116072 2.997940 5.823990 2.421452 1.448273 13 C 4.044511 2.870587 4.881463 1.406266 2.498597 14 C 2.846560 2.994219 5.875205 2.438242 3.848552 15 C 3.699081 3.806315 5.596189 2.956826 5.055584 16 C 1.735329 4.215984 7.167044 2.941139 4.273315 17 C 1.718774 6.327710 9.534453 4.992155 5.946677 18 C 2.540405 6.335998 8.794915 4.090503 5.348068 19 C 8.188602 11.554306 12.281307 7.987471 9.144421 20 C 3.985329 7.619291 9.498258 4.765177 6.046823 21 C 4.700655 8.699054 10.847685 6.081513 7.031974 22 C 6.073185 9.922660 11.647331 6.966481 7.934419 23 C 6.759167 10.192573 11.235758 6.770739 7.977323 24 C 6.291672 9.293692 9.939456 5.618983 7.123309 25 C 4.977408 7.977918 8.999278 4.484658 6.108750 26 C 5.271419 2.370688 3.620219 2.358993 3.017029 27 C 6.426977 3.619180 2.345856 2.652220 3.658903 28 C 7.589224 4.071284 1.345337 4.035160 4.672496 29 C 7.832702 3.614266 2.349193 4.946105 5.145495 30 C 6.919353 2.344028 3.605184 4.795350 4.708691 31 C 5.605970 1.357527 4.059273 3.681914 3.680171 32 H 8.027174 6.925425 6.840174 4.788873 3.125869 33 H 6.817582 3.433986 5.039763 4.293903 2.133864 34 H 4.129594 4.774445 5.744024 0.976566 3.221752 35 H 2.845338 2.276340 6.218721 3.354444 4.120137 36 H 2.454349 7.240252 10.612937 6.055103 6.874744 37 H 4.424471 8.703764 11.370019 6.580928 7.283117 38 H 6.770439 10.780632 12.692929 7.986063 8.780080 39 H 7.115397 9.737050 9.783848 5.805885 7.448909 40 H 4.918645 7.365393 7.994629 3.638803 5.615966 41 H 6.570624 4.507643 2.585363 2.258267 3.774898 42 H 8.864405 4.503506 2.589255 5.988860 6.112940 43 H 7.354125 2.554272 4.505624 5.761816 5.435906 44 H 4.186216 2.294837 6.136811 3.358537 2.074347 45 H 3.532746 3.821745 6.767371 2.726178 2.042324 46 H 4.196438 4.643695 5.470454 2.617548 5.175026 47 H 3.436289 4.390953 6.571123 3.936942 5.960282 48 H 4.593247 3.475725 4.882345 3.362090 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433585 6.421728 0.000000 9 N 9.140600 11.220803 7.629017 0.000000 10 C 1.317434 1.358422 5.724911 9.903849 0.000000 11 C 2.200994 1.318667 5.660016 11.303715 2.087024 12 C 2.437580 3.602459 3.365362 10.022247 3.475125 13 C 3.303481 4.415663 2.969726 10.005806 4.296308 14 C 4.612449 5.899018 2.477096 10.046990 5.730600 15 C 5.741406 6.934318 3.180411 10.373480 6.784860 16 C 4.718836 6.436028 1.300249 8.886053 5.988516 17 C 6.051429 8.058576 2.302734 7.749847 7.363934 18 C 5.247952 7.370252 1.381593 6.857717 6.549600 19 C 8.214415 10.353523 6.488913 1.157220 9.063356 20 C 5.621270 7.855863 2.467293 5.384141 6.838759 21 C 6.523802 8.771575 3.729668 4.825820 7.696207 22 C 7.239421 9.484537 4.874553 3.504900 8.302515 23 C 7.161453 9.367103 5.086922 2.591465 8.131531 24 C 6.346413 8.512092 4.253894 3.506461 7.319982 25 C 5.523915 7.717563 2.875537 4.827910 6.632618 26 C 4.034173 4.378977 4.429819 11.345665 4.667263 27 C 4.409646 4.486989 5.192896 11.526338 4.793374 28 C 5.493266 5.065070 6.538876 12.842711 5.642463 29 C 6.183155 5.524654 7.208201 13.923984 6.315790 30 C 5.922268 5.433303 6.683945 13.784530 6.220324 31 C 4.914845 4.879251 5.358011 12.559803 5.444259 32 H 2.098004 2.150685 6.344571 9.601261 1.080948 33 H 3.229865 2.145189 6.157208 12.251911 3.146155 34 H 3.230488 5.010944 1.933015 8.156682 4.366477 35 H 5.091323 6.136746 3.316962 10.938496 6.148912 36 H 6.924909 8.952997 3.344976 7.700960 8.221997 37 H 6.892829 9.094157 4.065635 5.629525 8.089830 38 H 8.066727 10.291156 5.831106 3.485880 9.097193 39 H 6.604373 8.657538 4.894096 3.488859 7.457475 40 H 5.119315 7.208251 2.530732 5.641238 6.206168 41 H 4.201996 4.550509 4.944996 10.729443 4.595773 42 H 7.129333 6.249634 8.280944 14.926810 7.140279 43 H 6.715141 6.103020 7.438733 14.689748 6.986882 44 H 3.263696 3.958504 4.077607 10.951274 4.120686 45 H 2.520369 4.181389 2.755504 9.195485 3.746153 46 H 5.635930 6.957644 3.005689 9.656245 6.662375 47 H 6.638061 7.923509 3.472877 10.549250 7.743686 48 H 6.092839 6.951976 4.187333 11.338512 6.995841 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386890 1.551825 0.000000 14 C 4.799426 2.545200 1.563356 0.000000 15 C 5.895166 3.919050 2.562068 1.535127 0.000000 16 C 5.460381 2.976448 2.526696 1.506845 2.481722 17 C 7.236319 4.808013 4.826079 3.916754 4.665911 18 C 6.680744 4.390953 4.277087 3.673234 4.351175 19 C 10.349799 8.951842 8.927784 8.921263 9.276804 20 C 7.383748 5.363043 5.287831 4.937674 5.488924 21 C 8.362264 6.396911 6.525150 6.143794 6.775060 22 C 9.233741 7.471586 7.589835 7.341016 7.892029 23 C 9.233227 7.660991 7.624637 7.539661 7.941781 24 C 8.356125 6.823571 6.599988 6.600227 6.884412 25 C 7.388712 5.631584 5.348191 5.240420 5.573879 26 C 3.311831 2.515274 1.525467 2.537208 2.998828 27 C 3.728502 3.582606 2.535949 3.621160 3.663570 28 C 4.389201 4.717835 3.805916 4.764110 4.653958 29 C 4.697242 5.075127 4.347947 5.118543 5.094465 30 C 4.367901 4.385605 3.844191 4.417133 4.637191 31 C 3.678112 3.103681 2.557357 3.122479 3.617062 32 H 3.130481 4.461632 5.222125 6.633797 7.634839 33 H 1.080397 2.862560 3.591017 4.876494 5.919299 34 H 4.378178 2.658188 1.930825 2.489935 3.085989 35 H 4.917054 2.740306 2.164064 1.091867 2.153751 36 H 8.159746 5.769083 5.885533 4.952577 5.662568 37 H 8.604545 6.548488 6.813224 6.306115 7.047899 38 H 10.066910 8.330059 8.549194 8.270331 8.869592 39 H 8.604314 7.280187 6.942075 7.076636 7.227320 40 H 6.845815 5.148901 4.635801 4.618402 4.802800 41 H 4.016008 3.827843 2.732282 3.865171 3.817039 42 H 5.527470 6.121991 5.430737 6.168617 6.057675 43 H 5.013235 5.062002 4.689610 5.088484 5.348195 44 H 2.726001 1.089814 2.184534 2.816715 4.228150 45 H 3.299219 1.089354 2.176917 2.735605 4.181211 46 H 6.069631 4.220293 2.781831 2.168653 1.091192 47 H 6.848161 4.712036 3.512143 2.171897 1.091935 48 H 5.883324 4.245126 2.833687 2.176180 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606242 5.700504 0.000000 20 C 3.598171 2.533342 1.473666 4.226923 0.000000 21 C 4.717951 3.027601 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196966 4.266269 1.434245 2.792678 24 C 5.541636 4.933506 3.763055 2.452704 2.418696 25 C 4.160098 3.753834 2.486975 3.718178 1.398108 26 C 3.869723 6.254598 5.764200 10.295917 6.771169 27 C 4.878296 7.245447 6.566106 10.540954 7.384106 28 C 6.127902 8.532491 7.914707 11.877408 8.761554 29 C 6.575929 8.988847 8.556216 12.919443 9.553524 30 C 5.869396 8.216837 7.963500 12.729708 9.095429 31 C 4.530374 6.859191 6.612003 11.484825 7.766193 32 H 6.772560 7.962694 7.060496 8.854862 7.138097 33 H 5.741488 7.651077 7.229801 11.268266 8.081988 34 H 2.451167 4.201294 3.186767 7.100571 3.790044 35 H 2.120157 4.265887 4.331646 9.799381 5.703165 36 H 3.489941 1.079241 2.204732 6.597064 2.932391 37 H 4.820886 2.742424 2.723919 4.581959 2.158008 38 H 6.859624 5.067077 4.644701 2.672083 3.401621 39 H 6.183644 5.870711 4.631879 2.673226 3.401334 40 H 3.782508 4.021667 2.686130 4.591149 2.147611 41 H 4.901218 7.149260 6.296221 9.786974 6.927983 42 H 7.639254 10.054212 9.631880 13.937851 10.623508 43 H 6.509480 8.771555 8.658743 13.616895 9.865591 44 H 3.391310 5.163503 5.013860 9.865030 6.126699 45 H 2.566220 3.952339 3.545701 8.111470 4.479866 46 H 2.769556 4.794081 4.199594 8.596548 5.102655 47 H 2.685489 4.465494 4.391185 9.443520 5.585732 48 H 3.436835 5.699237 5.407527 10.257495 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421091 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035556 9.075587 9.032099 7.931320 6.723603 27 C 8.708482 9.616662 9.375177 8.161187 7.077513 28 C 10.088612 10.998315 10.734668 9.499904 8.439031 29 C 10.842926 11.851604 11.714373 10.535101 9.393721 30 C 10.318460 11.425869 11.450533 10.366142 9.137326 31 C 8.964442 10.094432 10.178199 9.144809 7.885542 32 H 7.904187 8.342031 8.066730 7.310156 6.814991 33 H 9.087682 10.044223 10.101223 9.207154 8.159356 34 H 5.113527 6.002979 5.845749 4.732451 3.546486 35 H 6.797437 8.066000 8.394748 7.543193 6.170660 36 H 2.929051 4.246084 5.260279 5.270591 4.274712 37 H 1.083954 2.131941 3.383612 3.867259 3.396450 38 H 2.145256 1.083670 2.154411 3.402458 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271280 9.065212 8.692094 7.425273 6.442491 42 H 11.919773 12.917784 12.752305 11.552680 10.432653 43 H 11.041155 12.200665 12.309063 11.271485 10.010200 44 H 7.081452 8.234111 8.545239 7.775823 6.546604 45 H 5.411394 6.506025 6.802120 6.089330 4.906438 46 H 6.455902 7.444818 7.324629 6.170877 4.939745 47 H 6.780485 7.938247 8.093204 7.130883 5.817591 48 H 7.837396 8.942062 8.944572 7.837183 6.554255 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426992 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713965 2.389245 1.382095 32 H 5.638043 5.628053 6.451522 7.214102 7.222863 33 H 3.154581 3.663396 4.068294 4.068386 3.605795 34 H 3.200853 3.616625 4.999222 5.880397 5.636751 35 H 2.761197 4.036018 4.987790 5.044226 4.092297 36 H 7.308891 8.320940 9.602673 10.028791 9.212810 37 H 8.334092 9.147310 10.512982 11.153217 10.504657 38 H 10.051011 10.637724 12.021060 12.844263 12.372073 39 H 8.156084 8.202251 9.488803 10.616749 10.589024 40 H 5.909412 6.146888 7.486548 8.491086 8.327121 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401077 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163739 1.083355 44 H 2.735561 3.982129 4.913694 4.968200 4.034070 45 H 3.460707 4.489023 5.708185 6.127788 5.421319 46 H 3.319660 3.649666 4.729945 5.436245 5.220050 47 H 4.008906 4.725188 5.635945 5.959920 5.408478 48 H 2.672603 3.194835 3.928995 4.239615 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482870 0.000000 33 H 3.112251 4.160469 0.000000 34 H 4.435466 4.996816 4.958498 0.000000 35 H 2.825994 7.126523 4.790435 3.490806 0.000000 36 H 7.857965 8.771405 8.579762 5.241498 5.210258 37 H 9.129010 8.364832 9.264225 5.641431 6.806723 38 H 11.025345 9.094051 10.880865 7.025214 8.932635 39 H 9.443162 7.358210 9.480608 5.016922 8.082126 40 H 7.133650 6.456183 7.577636 2.763071 5.631878 41 H 3.363282 5.287729 4.219914 3.180645 4.520109 42 H 3.383829 7.994888 4.832784 6.932980 6.050647 43 H 2.132291 8.009860 4.112020 6.554897 4.560612 44 H 2.795315 5.157566 2.687345 3.642217 2.566848 45 H 4.096934 4.596033 3.788582 2.556634 3.026873 46 H 4.243612 7.405504 6.247126 2.661300 3.059937 47 H 4.431360 8.590083 6.841757 3.892245 2.515893 48 H 3.072647 7.889581 5.747165 3.761480 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316794 0.000000 38 H 4.708956 2.456764 0.000000 39 H 6.282179 4.950988 4.296782 0.000000 40 H 4.743682 4.291548 4.950568 2.471004 0.000000 41 H 8.225209 8.821418 10.108586 7.363658 5.465955 42 H 11.090122 12.235522 13.915593 11.593463 9.509834 43 H 9.718453 11.143386 13.114924 11.547350 9.242543 44 H 6.059184 7.091732 9.038653 8.290375 6.109025 45 H 4.860824 5.513376 7.322346 6.659566 4.598512 46 H 5.801928 6.886824 8.469239 6.397687 4.060239 47 H 5.352722 6.962141 8.867004 7.550163 5.159847 48 H 6.692490 8.111263 9.929690 8.104802 5.718795 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525153 0.000000 44 H 4.472558 5.967136 4.508153 0.000000 45 H 4.571870 7.185465 6.066514 1.770685 0.000000 46 H 3.490957 6.390448 6.053688 4.763557 4.408172 47 H 4.893992 6.873576 5.987127 4.914535 4.827104 48 H 3.557203 5.135113 4.549723 4.420185 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724394 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4772937194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000000 0.000018 -0.000021 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2247 202. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 0.000000180 0.000000065 2 9 0.000000561 0.000000596 0.000000361 3 9 0.000000491 0.000000511 -0.000000217 4 8 0.000000281 -0.000000466 0.000000352 5 7 -0.000000171 0.000000597 0.000000344 6 7 0.000000768 -0.000000334 0.000000380 7 7 0.000000945 -0.000000108 0.000000511 8 7 -0.000000680 0.000000302 -0.000000645 9 7 -0.000000718 -0.000001251 -0.000000995 10 6 0.000000103 -0.000000491 0.000000669 11 6 -0.000000006 -0.000000712 0.000000995 12 6 0.000000502 -0.000000555 0.000000010 13 6 -0.000000452 0.000000994 -0.000000012 14 6 0.000000314 0.000000473 0.000000179 15 6 -0.000000337 0.000000825 0.000000003 16 6 0.000000650 -0.000000249 -0.000000032 17 6 -0.000000510 -0.000000026 -0.000000302 18 6 -0.000000038 -0.000000320 -0.000000022 19 6 -0.000000172 -0.000001513 -0.000000277 20 6 -0.000000250 -0.000000475 -0.000000191 21 6 -0.000000269 -0.000000715 -0.000000496 22 6 -0.000000035 -0.000001064 -0.000000678 23 6 -0.000000490 -0.000000901 -0.000000460 24 6 -0.000000586 -0.000000651 -0.000000441 25 6 -0.000000090 -0.000000634 -0.000000459 26 6 -0.000000068 0.000000542 0.000000120 27 6 0.000000454 0.000000300 -0.000000127 28 6 -0.000000631 0.000000771 0.000000964 29 6 0.000000415 0.000000952 -0.000000109 30 6 0.000000476 0.000000798 0.000000413 31 6 -0.000000053 0.000000732 0.000000637 32 1 0.000000446 -0.000000462 0.000000444 33 1 0.000000498 0.000000484 0.000000521 34 1 0.000000028 -0.000000032 -0.000000166 35 1 -0.000000060 0.000000678 -0.000000012 36 1 -0.000000098 -0.000000217 -0.000000178 37 1 -0.000000230 -0.000000670 -0.000000215 38 1 -0.000000326 -0.000001104 -0.000000396 39 1 -0.000000361 -0.000000832 -0.000000587 40 1 -0.000000272 -0.000000356 -0.000000457 41 1 -0.000000098 0.000000401 -0.000000070 42 1 0.000000194 0.000001020 0.000000444 43 1 0.000000253 0.000001074 0.000000525 44 1 0.000000175 0.000000345 0.000000193 45 1 0.000000166 0.000000055 0.000000335 46 1 -0.000000195 0.000000379 -0.000000336 47 1 -0.000000250 0.000000534 -0.000000317 48 1 -0.000000103 0.000000596 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000144 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 92 DE= 5.37D-11 DEPred=-4.07D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00260 0.00300 0.00315 0.00376 0.00783 Eigenvalues --- 0.00850 0.01001 0.01049 0.01549 0.01660 Eigenvalues --- 0.01828 0.01919 0.01983 0.02110 0.02126 Eigenvalues --- 0.02176 0.02191 0.02208 0.02222 0.02232 Eigenvalues --- 0.02237 0.02249 0.02259 0.02264 0.02273 Eigenvalues --- 0.02289 0.02299 0.02332 0.02349 0.02430 Eigenvalues --- 0.02517 0.02706 0.03134 0.03307 0.04424 Eigenvalues --- 0.04824 0.05017 0.05141 0.05422 0.05536 Eigenvalues --- 0.05612 0.05969 0.06666 0.06915 0.07284 Eigenvalues --- 0.07514 0.08463 0.08695 0.09512 0.12403 Eigenvalues --- 0.14925 0.15268 0.15650 0.15868 0.15940 Eigenvalues --- 0.15982 0.15996 0.16003 0.16005 0.16009 Eigenvalues --- 0.16019 0.16055 0.16171 0.17381 0.18164 Eigenvalues --- 0.18895 0.19118 0.20526 0.21773 0.22017 Eigenvalues --- 0.22660 0.23033 0.23135 0.23447 0.23738 Eigenvalues --- 0.24055 0.24162 0.24741 0.24801 0.24990 Eigenvalues --- 0.25019 0.25095 0.25765 0.26242 0.26603 Eigenvalues --- 0.28070 0.29366 0.29594 0.30199 0.30962 Eigenvalues --- 0.33155 0.33766 0.34019 0.34466 0.34698 Eigenvalues --- 0.34727 0.34937 0.35029 0.35230 0.35493 Eigenvalues --- 0.35532 0.35569 0.35587 0.35603 0.35625 Eigenvalues --- 0.35944 0.36045 0.36253 0.36341 0.36513 Eigenvalues --- 0.38404 0.40377 0.40982 0.42579 0.43146 Eigenvalues --- 0.43312 0.43661 0.45665 0.46099 0.46225 Eigenvalues --- 0.47238 0.47262 0.47485 0.47797 0.47989 Eigenvalues --- 0.48489 0.48871 0.50173 0.50919 0.51800 Eigenvalues --- 0.52563 0.53361 0.53953 0.55595 0.59847 Eigenvalues --- 0.64015 0.66986 1.29861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.53784657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55453 0.44547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 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-0.00032 D98 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D100 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 -0.00000 -0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.194328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976547 7.927040 6.670899 2 9 0 -1.997758 10.815083 2.821744 3 9 0 2.359751 9.388047 -0.061909 4 8 0 1.085630 8.421243 4.461237 5 7 0 1.126764 11.192994 5.092104 6 7 0 2.133670 10.914665 5.950877 7 7 0 2.715810 12.606113 4.574901 8 7 0 -0.490482 7.381931 6.489619 9 7 0 3.766019 4.254043 11.994200 10 6 0 3.058694 11.785241 5.601504 11 6 0 1.495575 12.200637 4.282498 12 6 0 -0.102815 10.427998 5.112369 13 6 0 -0.055572 9.191729 4.175586 14 6 0 -1.349477 8.336410 4.371341 15 6 0 -1.363204 7.113822 3.443061 16 6 0 -1.475570 7.878475 5.801369 17 6 0 -2.192667 7.231334 8.033144 18 6 0 -0.873232 7.015053 7.765433 19 6 0 2.983994 4.723179 11.281806 20 6 0 0.122014 6.432873 8.683172 21 6 0 -0.114139 6.374133 10.060774 22 6 0 0.817847 5.812391 10.915239 23 6 0 2.013692 5.303849 10.399537 24 6 0 2.264824 5.364866 9.026415 25 6 0 1.323766 5.925778 8.179831 26 6 0 0.065316 9.651160 2.725981 27 6 0 1.174703 9.300940 1.960741 28 6 0 1.276534 9.742012 0.653133 29 6 0 0.310464 10.530601 0.055139 30 6 0 -0.801523 10.887476 0.807234 31 6 0 -0.900506 10.445486 2.113003 32 1 0 4.012326 11.835312 6.107989 33 1 0 0.851202 12.602855 3.514214 34 1 0 0.925575 7.985652 5.320495 35 1 0 -2.207845 8.969383 4.137408 36 1 0 -2.742823 7.006239 8.933934 37 1 0 -1.027310 6.785537 10.475289 38 1 0 0.628422 5.772822 11.981491 39 1 0 3.192695 4.971032 8.628289 40 1 0 1.513347 5.968187 7.114576 41 1 0 1.952450 8.686518 2.392895 42 1 0 0.429444 10.854608 -0.971500 43 1 0 -1.592429 11.502711 0.395394 44 1 0 -0.928576 11.082704 4.834566 45 1 0 -0.245212 10.104491 6.142786 46 1 0 -0.478076 6.499642 3.616361 47 1 0 -2.251499 6.506124 3.627334 48 1 0 -1.372630 7.422588 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910684 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476879 3.880720 5.598387 2.842936 0.000000 6 N 5.963107 5.183636 6.207678 3.087809 1.352338 7 N 7.660931 5.338453 5.655328 4.492610 2.188486 8 N 2.551573 5.245162 7.420974 2.771034 4.369524 9 N 9.342946 12.665004 13.178974 9.016406 10.136747 10 C 7.242475 5.851152 6.189451 4.063209 2.083890 11 C 6.630834 4.031990 5.247031 3.805761 1.344183 12 C 4.116083 2.997934 5.823992 2.421454 1.448273 13 C 4.044516 2.870584 4.881465 1.406267 2.498597 14 C 2.846560 2.994217 5.875204 2.438242 3.848550 15 C 3.699072 3.806314 5.596187 2.956826 5.055583 16 C 1.735330 4.215983 7.167045 2.941139 4.273317 17 C 1.718774 6.327712 9.534454 4.992157 5.946688 18 C 2.540405 6.335997 8.794918 4.090504 5.348071 19 C 8.188604 11.554298 12.281309 7.987466 9.144409 20 C 3.985330 7.619287 9.498261 4.765176 6.046821 21 C 4.700654 8.699058 10.847697 6.081523 7.031995 22 C 6.073185 9.922662 11.647341 6.966487 7.934432 23 C 6.759169 10.192565 11.235760 6.770735 7.977313 24 C 6.291673 9.293676 9.939448 5.618967 7.123276 25 C 4.977411 7.977902 8.999270 4.484640 6.108718 26 C 5.271423 2.370688 3.620220 2.358994 3.017028 27 C 6.426979 3.619180 2.345856 2.652222 3.658906 28 C 7.589224 4.071283 1.345338 4.035162 4.672498 29 C 7.832704 3.614266 2.349193 4.946107 5.145495 30 C 6.919355 2.344028 3.605184 4.795351 4.708688 31 C 5.605973 1.357526 4.059273 3.681915 3.680167 32 H 8.027191 6.925415 6.840157 4.788862 3.125870 33 H 6.817592 3.433979 5.039779 4.293913 2.133864 34 H 4.129598 4.774444 5.744028 0.976566 3.221752 35 H 2.845339 2.276339 6.218720 3.354444 4.120134 36 H 2.454349 7.240254 10.612939 6.055106 6.874757 37 H 4.424471 8.703779 11.370039 6.580947 7.283158 38 H 6.770439 10.780639 12.692945 7.986074 8.780106 39 H 7.115399 9.737027 9.783832 5.805859 7.448858 40 H 4.918648 7.365369 7.994610 3.638768 5.615910 41 H 6.570626 4.507643 2.585363 2.258271 3.774905 42 H 8.864405 4.503506 2.589255 5.988863 6.112941 43 H 7.354126 2.554271 4.505625 5.761816 5.435901 44 H 4.186229 2.294826 6.136809 3.358537 2.074346 45 H 3.532758 3.821738 6.767375 2.726182 2.042325 46 H 4.196430 4.643693 5.470450 2.617546 5.175025 47 H 3.436275 4.390955 6.571120 3.936941 5.960281 48 H 4.593240 3.475727 4.882343 3.362092 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433580 6.421724 0.000000 9 N 9.140580 11.220784 7.629017 0.000000 10 C 1.317434 1.358423 5.724905 9.903829 0.000000 11 C 2.200994 1.318668 5.660012 11.303699 2.087024 12 C 2.437582 3.602458 3.365357 10.022235 3.475126 13 C 3.303475 4.415658 2.969724 10.005799 4.296301 14 C 4.612444 5.899014 2.477096 10.046990 5.730594 15 C 5.741400 6.934312 3.180415 10.373487 6.784851 16 C 4.718837 6.436028 1.300248 8.886053 5.988516 17 C 6.051443 8.058588 2.302734 7.749850 7.363949 18 C 5.247957 7.370256 1.381593 6.857718 6.549605 19 C 8.214399 10.353508 6.488913 1.157220 9.063340 20 C 5.621268 7.855861 2.467293 5.384142 6.838758 21 C 6.523828 8.771601 3.729670 4.825820 7.696236 22 C 7.239439 9.484556 4.874555 3.504901 8.302536 23 C 7.161441 9.367092 5.086922 2.591465 8.131519 24 C 6.346370 8.512052 4.253891 3.506461 7.319936 25 C 5.523874 7.717525 2.875534 4.827909 6.632576 26 C 4.034165 4.378970 4.429818 11.345659 4.667252 27 C 4.409638 4.486983 5.192897 11.526335 4.793363 28 C 5.493258 5.065063 6.538876 12.842708 5.642451 29 C 6.183147 5.524644 7.208202 13.923980 6.315778 30 C 5.922260 5.433292 6.683943 13.784523 6.220312 31 C 4.914837 4.879241 5.358009 12.559796 5.444248 32 H 2.098004 2.150684 6.344567 9.601239 1.080948 33 H 3.229866 2.145189 6.157207 12.251897 3.146155 34 H 3.230479 5.010940 1.933015 8.156676 4.366468 35 H 5.091320 6.136740 3.316962 10.938494 6.148907 36 H 6.924927 8.953012 3.344975 7.700964 8.222016 37 H 6.892880 9.094209 4.065641 5.629525 8.089886 38 H 8.066761 10.291191 5.831109 3.485881 9.097232 39 H 6.604305 8.657472 4.894092 3.488858 7.457401 40 H 5.119243 7.208185 2.530725 5.641237 6.206094 41 H 4.201989 4.550505 4.944999 10.729442 4.595762 42 H 7.129326 6.249624 8.280945 14.926807 7.140267 43 H 6.715132 6.103008 7.438730 14.689740 6.986869 44 H 3.263699 3.958504 4.077603 10.951264 4.120688 45 H 2.520375 4.181391 2.755501 9.195475 3.746158 46 H 5.635922 6.957637 3.005695 9.656254 6.662364 47 H 6.638056 7.923504 3.472879 10.549258 7.743679 48 H 6.092834 6.951970 4.187337 11.338519 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895164 3.919047 2.562067 1.535127 0.000000 16 C 5.460381 2.976448 2.526697 1.506845 2.481720 17 C 7.236328 4.808021 4.826083 3.916754 4.665906 18 C 6.680746 4.390955 4.277088 3.673235 4.351175 19 C 10.349786 8.951832 8.927780 8.921263 9.276810 20 C 7.383745 5.363040 5.287830 4.937674 5.488927 21 C 8.362284 6.396926 6.525160 6.143797 6.775059 22 C 9.233755 7.471595 7.589841 7.341019 7.892030 23 C 9.233217 7.660982 7.624633 7.539661 7.941787 24 C 8.356091 6.823545 6.599974 6.600224 6.884422 25 C 7.388679 5.631558 5.348176 5.240417 5.573889 26 C 3.311830 2.515273 1.525467 2.537207 2.998826 27 C 3.728506 3.582607 2.535950 3.621160 3.663568 28 C 4.389204 4.717835 3.805916 4.764108 4.653955 29 C 4.697241 5.075126 4.347948 5.118543 5.094464 30 C 4.367896 4.385602 3.844190 4.417132 4.637191 31 C 3.678106 3.103677 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222117 6.633791 7.634829 33 H 1.080397 2.862560 3.591021 4.876495 5.919302 34 H 4.378177 2.658187 1.930825 2.489937 3.085993 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159757 5.769093 5.885538 4.952577 5.662562 37 H 8.604587 6.548521 6.813244 6.306122 7.047895 38 H 10.066938 8.330078 8.549205 8.270335 8.869590 39 H 8.604260 7.280148 6.942052 7.076631 7.227333 40 H 6.845758 5.148857 4.635772 4.618396 4.802816 41 H 4.016014 3.827846 2.732285 3.865171 3.817038 42 H 5.527470 6.121990 5.430737 6.168617 6.057674 43 H 5.013227 5.061997 4.689608 5.088482 5.348193 44 H 2.725997 1.089814 2.184531 2.816711 4.228145 45 H 3.299218 1.089354 2.176918 2.735603 4.181210 46 H 6.069628 4.220290 2.781829 2.168653 1.091192 47 H 6.848159 4.712034 3.512143 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452132 2.418947 23 C 6.320349 5.196968 4.266269 1.434246 2.792678 24 C 5.541633 4.933510 3.763055 2.452704 2.418695 25 C 4.160095 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254601 5.764201 10.295913 6.771168 27 C 4.878297 7.245449 6.566108 10.540952 7.384107 28 C 6.127902 8.532492 7.914709 11.877406 8.761554 29 C 6.575929 8.988848 8.556217 12.919441 9.553525 30 C 5.869396 8.216838 7.963500 12.729703 9.095428 31 C 4.530374 6.859193 6.612003 11.484819 7.766191 32 H 6.772561 7.962712 7.060502 8.854845 7.138098 33 H 5.741490 7.651085 7.229804 11.268255 8.081987 34 H 2.451168 4.201297 3.186768 7.100566 3.790043 35 H 2.120158 4.265888 4.331647 9.799380 5.703165 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742420 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644700 2.672084 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782504 4.021673 2.686132 4.591149 2.147611 41 H 4.901219 7.149264 6.296224 9.786974 6.927986 42 H 7.639253 10.054213 9.631882 13.937849 10.623509 43 H 6.509478 8.771555 8.658741 13.616889 9.865589 44 H 3.391311 5.163514 5.013864 9.865022 6.126698 45 H 2.566221 3.952349 3.545704 8.111462 4.479865 46 H 2.769555 4.794077 4.199595 8.596557 5.102660 47 H 2.685487 4.465485 4.391184 9.443528 5.585734 48 H 3.436835 5.699232 5.407528 10.257502 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035565 9.075593 9.032096 7.931307 6.723589 27 C 8.708493 9.616670 9.375176 8.161176 7.077501 28 C 10.088622 10.998324 10.734668 9.499893 8.439020 29 C 10.842935 11.851612 11.714372 10.535091 9.393711 30 C 10.318467 11.425874 11.450529 10.366129 9.137313 31 C 8.964449 10.094437 10.178194 9.144795 7.885528 32 H 7.904220 8.342057 8.066718 7.310106 6.814945 33 H 9.087701 10.044236 10.101215 9.207126 8.159329 34 H 5.113535 6.002984 5.845745 4.732436 3.546469 35 H 6.797440 8.066002 8.394747 7.543188 6.170655 36 H 2.929046 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271293 9.065223 8.692095 7.425263 6.442481 42 H 11.919782 12.917792 12.752304 11.552670 10.432643 43 H 11.041161 12.200668 12.309057 11.271471 10.010187 44 H 7.081469 8.234122 8.545233 7.775800 6.546581 45 H 5.411412 6.506037 6.802113 6.089305 4.906413 46 H 6.455901 7.444820 7.324637 6.170891 4.939758 47 H 6.780478 7.938243 8.093211 7.130898 5.817607 48 H 7.837396 8.942064 8.944578 7.837193 6.554264 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628037 6.451505 7.214086 7.222848 33 H 3.154589 3.663410 4.068307 4.068395 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092296 36 H 7.308894 8.320943 9.602674 10.028793 9.212812 37 H 8.334111 9.147330 10.513001 11.153236 10.504674 38 H 10.051023 10.637738 12.021073 12.844276 12.372083 39 H 8.156062 8.202231 9.488785 10.616731 10.589003 40 H 5.909387 6.146864 7.486526 8.491066 8.327100 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913690 4.968195 4.034063 45 H 3.460707 4.489026 5.708186 6.127788 5.421316 46 H 3.319657 3.649662 4.729941 5.436242 5.220048 47 H 4.008905 4.725187 5.635943 5.959920 5.408478 48 H 2.672603 3.194834 3.928993 4.239615 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996805 4.958503 0.000000 35 H 2.825992 7.126518 4.790433 3.490808 0.000000 36 H 7.857967 8.771428 8.579772 5.241501 5.210259 37 H 9.129027 8.364895 9.264262 5.641448 6.806730 38 H 11.025355 9.094098 10.880889 7.025224 8.932639 39 H 9.443140 7.358128 9.480563 5.016898 8.082119 40 H 7.133626 6.456103 7.577589 2.763036 5.631871 41 H 3.363282 5.287713 4.219929 3.180649 4.520110 42 H 3.383830 7.994872 4.832792 6.932983 6.050645 43 H 2.132291 8.009846 4.112017 6.554897 4.560610 44 H 2.795307 5.157570 2.687340 3.642215 2.566843 45 H 4.096930 4.596040 3.788580 2.556635 3.026869 46 H 4.243609 7.405491 6.247130 2.661303 3.059937 47 H 4.431360 8.590075 6.841759 3.892248 2.515895 48 H 3.072648 7.889571 5.747171 3.761485 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821439 10.108602 7.363639 5.465931 42 H 11.090124 12.235540 13.915606 11.593445 9.509815 43 H 9.718454 11.143401 13.114932 11.547329 9.242522 44 H 6.059197 7.091766 9.038673 8.290340 6.108986 45 H 4.860836 5.513412 7.322367 6.659529 4.598468 46 H 5.801922 6.886820 8.469239 6.397705 4.060261 47 H 5.352711 6.962126 8.866995 7.550186 5.159873 48 H 6.692484 8.111262 9.929691 8.104814 5.718808 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508144 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490953 6.390445 6.053686 4.763553 4.408173 47 H 4.893990 6.873576 5.987127 4.914531 4.827103 48 H 3.557202 5.135113 4.549724 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724395 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777984707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000010 -0.000008 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 618. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000214 -0.000000107 2 9 0.000000182 0.000000736 0.000000398 3 9 0.000000005 0.000000665 0.000000191 4 8 -0.000000045 0.000000122 -0.000000065 5 7 0.000000381 -0.000000192 0.000000409 6 7 0.000000322 -0.000000300 0.000000511 7 7 0.000000432 -0.000000259 0.000000623 8 7 -0.000000065 -0.000000110 -0.000000168 9 7 -0.000000328 -0.000001574 -0.000000543 10 6 0.000000331 -0.000000247 0.000000477 11 6 0.000000558 0.000000293 0.000000483 12 6 0.000000164 0.000000155 0.000000320 13 6 0.000000092 0.000000108 0.000000125 14 6 -0.000000043 0.000000396 -0.000000024 15 6 -0.000000186 0.000000485 -0.000000243 16 6 -0.000000211 0.000000224 -0.000000181 17 6 -0.000000063 -0.000000114 -0.000000181 18 6 -0.000000236 -0.000000239 -0.000000116 19 6 -0.000000853 -0.000000983 -0.000001035 20 6 -0.000000218 -0.000000481 -0.000000428 21 6 -0.000000192 -0.000000669 -0.000000259 22 6 -0.000000125 -0.000000957 -0.000000457 23 6 -0.000000210 -0.000001087 -0.000000451 24 6 -0.000000390 -0.000000889 -0.000000304 25 6 -0.000000310 -0.000000591 -0.000000388 26 6 0.000000141 0.000000470 0.000000199 27 6 0.000000017 0.000000474 0.000000189 28 6 0.000000238 0.000000659 0.000000014 29 6 0.000000179 0.000000863 0.000000397 30 6 0.000000218 0.000000884 0.000000414 31 6 0.000000303 0.000000677 0.000000183 32 1 0.000000371 -0.000000559 0.000000529 33 1 0.000000489 0.000000205 0.000000660 34 1 -0.000000080 -0.000000034 -0.000000097 35 1 0.000000077 0.000000498 0.000000107 36 1 -0.000000176 -0.000000171 -0.000000228 37 1 -0.000000170 -0.000000580 -0.000000270 38 1 -0.000000285 -0.000001019 -0.000000483 39 1 -0.000000483 -0.000000886 -0.000000602 40 1 -0.000000326 -0.000000460 -0.000000435 41 1 0.000000024 0.000000281 0.000000037 42 1 0.000000255 0.000001018 0.000000368 43 1 0.000000346 0.000001033 0.000000488 44 1 0.000000327 0.000000257 0.000000452 45 1 0.000000206 -0.000000049 0.000000265 46 1 -0.000000257 0.000000399 -0.000000316 47 1 -0.000000246 0.000000625 -0.000000308 48 1 -0.000000155 0.000000711 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001574 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000092 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 93 DE= -3.96D-11 DEPred=-4.19D-11 R= 9.43D-01 Trust test= 9.43D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00025 0.00285 0.00324 0.00410 0.00781 Eigenvalues --- 0.00841 0.01012 0.01085 0.01537 0.01662 Eigenvalues --- 0.01828 0.01912 0.01990 0.02105 0.02125 Eigenvalues --- 0.02176 0.02191 0.02210 0.02224 0.02232 Eigenvalues --- 0.02237 0.02245 0.02258 0.02263 0.02274 Eigenvalues --- 0.02288 0.02299 0.02314 0.02343 0.02438 Eigenvalues --- 0.02518 0.02717 0.03163 0.03303 0.04459 Eigenvalues --- 0.04831 0.04847 0.05159 0.05433 0.05524 Eigenvalues --- 0.05611 0.05979 0.06271 0.06689 0.06984 Eigenvalues --- 0.07270 0.08474 0.08662 0.09542 0.12472 Eigenvalues --- 0.15030 0.15432 0.15607 0.15876 0.15942 Eigenvalues --- 0.15982 0.15998 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16055 0.16155 0.17334 0.17938 Eigenvalues --- 0.19065 0.19186 0.20822 0.21967 0.22143 Eigenvalues --- 0.22825 0.23056 0.23140 0.23376 0.23707 Eigenvalues --- 0.24051 0.24178 0.24728 0.24844 0.24988 Eigenvalues --- 0.25018 0.25106 0.25772 0.26213 0.26749 Eigenvalues --- 0.28076 0.29294 0.29553 0.30180 0.30774 Eigenvalues --- 0.33163 0.33763 0.34150 0.34493 0.34695 Eigenvalues --- 0.34726 0.34972 0.35039 0.35408 0.35488 Eigenvalues --- 0.35533 0.35572 0.35588 0.35607 0.35618 Eigenvalues --- 0.35943 0.36068 0.36273 0.36375 0.36679 Eigenvalues --- 0.38385 0.40259 0.41008 0.42695 0.43185 Eigenvalues --- 0.43482 0.43746 0.46015 0.46176 0.46262 Eigenvalues --- 0.47308 0.47318 0.47596 0.47746 0.48039 Eigenvalues --- 0.48525 0.49096 0.50578 0.50913 0.51702 Eigenvalues --- 0.52549 0.53462 0.53960 0.55720 0.59979 Eigenvalues --- 0.64085 0.67077 1.29999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.15626834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43337 0.56663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 0.00000 -0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 -0.00000 0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 -0.00000 0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 -0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15915 A42 1.92826 0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 -0.00000 2.20667 A48 2.11279 0.00000 -0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07763 A54 2.08984 0.00000 -0.00000 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A73 2.07445 0.00000 0.00000 -0.00000 0.00000 2.07446 A74 2.13997 -0.00000 -0.00000 0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 0.00000 2.06186 A76 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 -0.00000 0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 -0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 0.00000 2.07835 A82 2.05338 -0.00000 -0.00000 0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00000 0.00000 1.25576 D6 -0.85314 0.00000 0.00000 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0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 -0.00000 0.00000 0.00000 3.13839 D122 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.527880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976546 7.927040 6.670899 2 9 0 -1.997761 10.815081 2.821740 3 9 0 2.359755 9.388051 -0.061907 4 8 0 1.085629 8.421246 4.461238 5 7 0 1.126760 11.192994 5.092107 6 7 0 2.133658 10.914670 5.950891 7 7 0 2.715812 12.606109 4.574910 8 7 0 -0.490482 7.381929 6.489617 9 7 0 3.766022 4.254043 11.994196 10 6 0 3.058686 11.785243 5.601520 11 6 0 1.495579 12.200632 4.282499 12 6 0 -0.102820 10.427999 5.112368 13 6 0 -0.055574 9.191729 4.175586 14 6 0 -1.349478 8.336409 4.371340 15 6 0 -1.363202 7.113821 3.443060 16 6 0 -1.475571 7.878473 5.801367 17 6 0 -2.192666 7.231335 8.033144 18 6 0 -0.873231 7.015053 7.765432 19 6 0 2.983997 4.723179 11.281802 20 6 0 0.122016 6.432873 8.683170 21 6 0 -0.114129 6.374149 10.060774 22 6 0 0.817857 5.812408 10.915238 23 6 0 2.013695 5.303849 10.399534 24 6 0 2.264817 5.364850 9.026409 25 6 0 1.323760 5.925762 8.179826 26 6 0 0.065315 9.651161 2.725980 27 6 0 1.174704 9.300942 1.960742 28 6 0 1.276536 9.742014 0.653134 29 6 0 0.310465 10.530602 0.055139 30 6 0 -0.801523 10.887475 0.807232 31 6 0 -0.900507 10.445485 2.113001 32 1 0 4.012313 11.835316 6.108013 33 1 0 0.851211 12.602846 3.514207 34 1 0 0.925573 7.985653 5.320495 35 1 0 -2.207846 8.969381 4.137407 36 1 0 -2.742821 7.006241 8.933934 37 1 0 -1.027293 6.785566 10.475291 38 1 0 0.628439 5.772851 11.981492 39 1 0 3.192683 4.971004 8.628281 40 1 0 1.513334 5.968159 7.114569 41 1 0 1.952451 8.686521 2.392897 42 1 0 0.429447 10.854610 -0.971500 43 1 0 -1.592429 11.502710 0.395391 44 1 0 -0.928579 11.082705 4.834563 45 1 0 -0.245220 10.104491 6.142785 46 1 0 -0.478074 6.499642 3.616359 47 1 0 -2.251496 6.506122 3.627332 48 1 0 -1.372628 7.422587 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910685 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476875 3.880724 5.598388 2.842933 0.000000 6 N 5.963098 5.183640 6.207690 3.087813 1.352338 7 N 7.660926 5.338460 5.655329 4.492604 2.188486 8 N 2.551573 5.245164 7.420973 2.771034 4.369521 9 N 9.342945 12.665005 13.178969 9.016404 10.136743 10 C 7.242467 5.851158 6.189462 4.063209 2.083890 11 C 6.630833 4.031996 5.247025 3.805753 1.344183 12 C 4.116080 2.997935 5.823992 2.421453 1.448273 13 C 4.044515 2.870585 4.881464 1.406266 2.498597 14 C 2.846560 2.994218 5.875205 2.438242 3.848550 15 C 3.699074 3.806314 5.596188 2.956827 5.055583 16 C 1.735330 4.215984 7.167044 2.941138 4.273315 17 C 1.718774 6.327713 9.534453 4.992156 5.946682 18 C 2.540405 6.335998 8.794916 4.090502 5.348067 19 C 8.188603 11.554298 12.281304 7.987464 9.144405 20 C 3.985330 7.619288 9.498258 4.765174 6.046816 21 C 4.700655 8.699055 10.847690 6.081516 7.031978 22 C 6.073186 9.922659 11.647334 6.966481 7.934417 23 C 6.759168 10.192566 11.235756 6.770733 7.977309 24 C 6.291672 9.293681 9.939449 5.618971 7.123284 25 C 4.977410 7.977908 8.999272 4.484646 6.108727 26 C 5.271423 2.370688 3.620220 2.358994 3.017030 27 C 6.426979 3.619180 2.345856 2.652222 3.658908 28 C 7.589225 4.071283 1.345338 4.035162 4.672500 29 C 7.832705 3.614266 2.349193 4.946107 5.145498 30 C 6.919356 2.344028 3.605184 4.795351 4.708691 31 C 5.605973 1.357526 4.059273 3.681915 3.680170 32 H 8.027180 6.925421 6.840173 4.788864 3.125869 33 H 6.817594 3.433986 5.039762 4.293902 2.133865 34 H 4.129596 4.774444 5.744027 0.976566 3.221749 35 H 2.845339 2.276340 6.218721 3.354444 4.120134 36 H 2.454349 7.240255 10.612938 6.055104 6.874750 37 H 4.424472 8.703771 11.370029 6.580936 7.283133 38 H 6.770440 10.780634 12.692934 7.986065 8.780085 39 H 7.115398 9.737036 9.783836 5.805868 7.448874 40 H 4.918646 7.365380 7.994617 3.638782 5.615931 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864407 4.503506 2.589255 5.988862 6.112943 43 H 7.354128 2.554271 4.505625 5.761816 5.435905 44 H 4.186230 2.294827 6.136808 3.358537 2.074346 45 H 3.532753 3.821737 6.767375 2.726182 2.042324 46 H 4.196432 4.643693 5.470450 2.617547 5.175024 47 H 3.436278 4.390955 6.571121 3.936942 5.960281 48 H 4.593242 3.475726 4.882345 3.362093 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433576 6.421719 0.000000 9 N 9.140574 11.220773 7.629016 0.000000 10 C 1.317434 1.358422 5.724900 9.903817 0.000000 11 C 2.200994 1.318668 5.660009 11.303692 2.087024 12 C 2.437581 3.602458 3.365358 10.022236 3.475125 13 C 3.303479 4.415657 2.969724 10.005799 4.296303 14 C 4.612445 5.899013 2.477096 10.046989 5.730594 15 C 5.741403 6.934311 3.180414 10.373486 6.784853 16 C 4.718833 6.436025 1.300248 8.886052 5.988511 17 C 6.051431 8.058581 2.302734 7.749849 7.363937 18 C 5.247948 7.370248 1.381593 6.857718 6.549595 19 C 8.214392 10.353497 6.488913 1.157220 9.063328 20 C 5.621259 7.855852 2.467293 5.384141 6.838747 21 C 6.523804 8.771579 3.729669 4.825820 7.696209 22 C 7.239417 9.484533 4.874554 3.504900 8.302510 23 C 7.161433 9.367081 5.086921 2.591465 8.131507 24 C 6.346379 8.512055 4.253892 3.506460 7.319942 25 C 5.523884 7.717530 2.875535 4.827909 6.632582 26 C 4.034173 4.378972 4.429818 11.345657 4.667259 27 C 4.409648 4.486983 5.192896 11.526332 4.793371 28 C 5.493269 5.065065 6.538875 12.842704 5.642461 29 C 6.183157 5.524649 7.208201 13.923978 6.315789 30 C 5.922267 5.433299 6.683943 13.784522 6.220321 31 C 4.914844 4.879247 5.358009 12.559795 5.444256 32 H 2.098004 2.150684 6.344560 9.601224 1.080948 33 H 3.229866 2.145189 6.157205 12.251891 3.146155 34 H 3.230481 5.010934 1.933014 8.156675 4.366466 35 H 5.091320 6.136742 3.316962 10.938494 6.148908 36 H 6.924913 8.953004 3.344976 7.700963 8.222003 37 H 6.892845 9.094176 4.065638 5.629525 8.089847 38 H 8.066730 10.291161 5.831107 3.485881 9.097197 39 H 6.604326 8.657486 4.894094 3.488858 7.457419 40 H 5.119269 7.208203 2.530729 5.641237 6.206118 41 H 4.202000 4.550502 4.944997 10.729438 4.595770 42 H 7.129336 6.249630 8.280944 14.926804 7.140278 43 H 6.715139 6.103016 7.438731 14.689739 6.986879 44 H 3.263698 3.958505 4.077607 10.951267 4.120687 45 H 2.520372 4.181391 2.755502 9.195478 3.746156 46 H 5.635925 6.957634 3.005694 9.656253 6.662366 47 H 6.638057 7.923503 3.472879 10.549256 7.743680 48 H 6.092839 6.951971 4.187336 11.338517 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976448 2.526697 1.506845 2.481720 17 C 7.236325 4.808019 4.826082 3.916754 4.665908 18 C 6.680741 4.390954 4.277088 3.673235 4.351176 19 C 10.349779 8.951833 8.927779 8.921262 9.276809 20 C 7.383740 5.363040 5.287829 4.937674 5.488927 21 C 8.362268 6.396917 6.525154 6.143795 6.775061 22 C 9.233739 7.471588 7.589836 7.341017 7.892031 23 C 9.233210 7.660983 7.624632 7.539660 7.941786 24 C 8.356095 6.823555 6.599978 6.600225 6.884419 25 C 7.388685 5.631568 5.348181 5.240419 5.573886 26 C 3.311829 2.515273 1.525467 2.537207 2.998826 27 C 3.728500 3.582607 2.535950 3.621160 3.663568 28 C 4.389200 4.717835 3.805916 4.764108 4.653956 29 C 4.697240 5.075126 4.347948 5.118543 5.094464 30 C 4.367898 4.385602 3.844191 4.417132 4.637191 31 C 3.678109 3.103678 2.557356 3.122479 3.617061 32 H 3.130481 4.461633 5.222120 6.633792 7.634832 33 H 1.080397 2.862560 3.591016 4.876494 5.919298 34 H 4.378171 2.658188 1.930825 2.489937 3.085992 35 H 4.917051 2.740302 2.164064 1.091867 2.153751 36 H 8.159754 5.769090 5.885537 4.952577 5.662564 37 H 8.604562 6.548504 6.813233 6.306119 7.047898 38 H 10.066915 8.330066 8.549197 8.270333 8.869592 39 H 8.604273 7.280163 6.942060 7.076633 7.227329 40 H 6.845776 5.148877 4.635785 4.618399 4.802810 41 H 4.016006 3.827846 2.732284 3.865171 3.817038 42 H 5.527469 6.121989 5.430737 6.168617 6.057675 43 H 5.013232 5.061997 4.689608 5.088483 5.348194 44 H 2.726000 1.089814 2.184532 2.816713 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181209 46 H 6.069624 4.220290 2.781829 2.168653 1.091192 47 H 6.848157 4.712034 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933508 3.763055 2.452703 2.418695 25 C 4.160096 3.753836 2.486975 3.718178 1.398108 26 C 3.869723 6.254600 5.764201 10.295911 6.771167 27 C 4.878296 7.245448 6.566106 10.540949 7.384105 28 C 6.127902 8.532492 7.914708 11.877403 8.761553 29 C 6.575930 8.988849 8.556217 12.919438 9.553524 30 C 5.869397 8.216839 7.963501 12.729702 9.095427 31 C 4.530374 6.859193 6.612003 11.484819 7.766191 32 H 6.772556 7.962697 7.060490 8.854830 7.138084 33 H 5.741490 7.651085 7.229802 11.268249 8.081983 34 H 2.451167 4.201295 3.186766 7.100565 3.790041 35 H 2.120158 4.265888 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820888 2.742424 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644700 2.672083 3.401621 39 H 6.183641 5.870713 4.631879 2.673226 3.401334 40 H 3.782506 4.021670 2.686131 4.591149 2.147611 41 H 4.901218 7.149262 6.296222 9.786970 6.927983 42 H 7.639254 10.054213 9.631881 13.937846 10.623507 43 H 6.509480 8.771557 8.658742 13.616888 9.865589 44 H 3.391314 5.163515 5.013866 9.865024 6.126700 45 H 2.566220 3.952345 3.545703 8.111464 4.479866 46 H 2.769555 4.794078 4.199596 8.596555 5.102660 47 H 2.685487 4.465487 4.391184 9.443526 5.585734 48 H 3.436835 5.699234 5.407528 10.257500 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035559 9.075588 9.032095 7.931310 6.723594 27 C 8.708486 9.616664 9.375173 8.161178 7.077504 28 C 10.088615 10.998317 10.734665 9.499895 8.439023 29 C 10.842930 11.851606 11.714370 10.535093 9.393714 30 C 10.318463 11.425870 11.450528 10.366133 9.137317 31 C 8.964445 10.094432 10.178194 9.144799 7.885533 32 H 7.904188 8.342026 8.066703 7.310111 6.814951 33 H 9.087688 10.044223 10.101210 9.207130 8.159335 34 H 5.113529 6.002979 5.845744 4.732440 3.546474 35 H 6.797438 8.066000 8.394747 7.543190 6.170657 36 H 2.929049 4.246084 5.260281 5.270594 4.274715 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271285 9.065215 8.692091 7.425265 6.442483 42 H 11.919776 12.917786 12.752301 11.552672 10.432646 43 H 11.041157 12.200664 12.309057 11.271475 10.010192 44 H 7.081463 8.234117 8.545236 7.775810 6.546593 45 H 5.411403 6.506030 6.802116 6.089317 4.906426 46 H 6.455904 7.444821 7.324636 6.170887 4.939754 47 H 6.780482 7.938246 8.093209 7.130892 5.817601 48 H 7.837397 8.942065 8.944577 7.837190 6.554261 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638038 5.628049 6.451519 7.214100 7.222859 33 H 3.154581 3.663396 4.068292 4.068385 3.605793 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308894 8.320942 9.602674 10.028793 9.212813 37 H 8.334101 9.147319 10.512991 11.153227 10.504665 38 H 10.051015 10.637728 12.021064 12.844267 12.372076 39 H 8.156069 8.202237 9.488790 10.616736 10.589010 40 H 5.909397 6.146873 7.486535 8.491074 8.327109 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319656 3.649661 4.729940 5.436242 5.220048 47 H 4.008905 4.725187 5.635944 5.959921 5.408479 48 H 2.672603 3.194835 3.928994 4.239616 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996804 4.958495 0.000000 35 H 2.825994 7.126518 4.790436 3.490807 0.000000 36 H 7.857968 8.771411 8.579773 5.241499 5.210259 37 H 9.129018 8.364850 9.264243 5.641438 6.806727 38 H 11.025348 9.094055 10.880871 7.025216 8.932636 39 H 9.443147 7.358148 9.480573 5.016906 8.082122 40 H 7.133636 6.456128 7.577604 2.763050 5.631874 41 H 3.363282 5.287725 4.219913 3.180648 4.520110 42 H 3.383830 7.994887 4.832782 6.932983 6.050647 43 H 2.132291 8.009857 4.112018 6.554897 4.560612 44 H 2.795306 5.157569 2.687345 3.642217 2.566845 45 H 4.096930 4.596037 3.788582 2.556637 3.026866 46 H 4.243609 7.405494 6.247122 2.661303 3.059937 47 H 4.431361 8.590076 6.841757 3.892247 2.515895 48 H 3.072648 7.889577 5.747165 3.761485 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.708954 2.456763 0.000000 39 H 6.282183 4.950988 4.296781 0.000000 40 H 4.743686 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821428 10.108592 7.363645 5.465940 42 H 11.090124 12.235531 13.915598 11.593450 9.509822 43 H 9.718455 11.143393 13.114926 11.547336 9.242531 44 H 6.059198 7.091753 9.038664 8.290356 6.109006 45 H 4.860832 5.513394 7.322356 6.659547 4.598491 46 H 5.801925 6.886824 8.469241 6.397699 4.060253 47 H 5.352714 6.962134 8.867001 7.550177 5.159862 48 H 6.692486 8.111263 9.929692 8.104810 5.718803 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571876 7.185464 6.066508 1.770685 0.000000 46 H 3.490952 6.390445 6.053686 4.763554 4.408173 47 H 4.893990 6.873577 5.987129 4.914533 4.827102 48 H 3.557203 5.135114 4.549724 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778692073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000010 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000195 -0.000000065 2 9 0.000000287 0.000000701 0.000000380 3 9 0.000000075 0.000000634 0.000000115 4 8 -0.000000054 0.000000057 -0.000000020 5 7 0.000000389 0.000000035 0.000000386 6 7 0.000000219 -0.000000340 0.000000308 7 7 0.000000450 -0.000000118 0.000000559 8 7 -0.000000137 -0.000000039 -0.000000181 9 7 -0.000000488 -0.000001452 -0.000000719 10 6 0.000000427 -0.000000390 0.000000569 11 6 0.000000351 -0.000000003 0.000000654 12 6 0.000000289 0.000000143 0.000000335 13 6 0.000000095 0.000000290 0.000000135 14 6 -0.000000015 0.000000364 -0.000000030 15 6 -0.000000174 0.000000528 -0.000000222 16 6 -0.000000023 0.000000139 -0.000000024 17 6 -0.000000158 -0.000000090 -0.000000196 18 6 -0.000000172 -0.000000223 -0.000000306 19 6 -0.000000403 -0.000001275 -0.000000590 20 6 -0.000000241 -0.000000493 -0.000000313 21 6 -0.000000248 -0.000000711 -0.000000322 22 6 -0.000000322 -0.000000947 -0.000000455 23 6 -0.000000358 -0.000000995 -0.000000517 24 6 -0.000000358 -0.000000771 -0.000000521 25 6 -0.000000264 -0.000000543 -0.000000445 26 6 0.000000151 0.000000456 0.000000167 27 6 0.000000078 0.000000461 0.000000093 28 6 0.000000097 0.000000646 0.000000241 29 6 0.000000237 0.000000864 0.000000303 30 6 0.000000267 0.000000895 0.000000365 31 6 0.000000167 0.000000680 0.000000373 32 1 0.000000442 -0.000000551 0.000000517 33 1 0.000000515 0.000000246 0.000000676 34 1 -0.000000076 -0.000000032 -0.000000097 35 1 0.000000041 0.000000534 0.000000074 36 1 -0.000000164 -0.000000193 -0.000000223 37 1 -0.000000196 -0.000000664 -0.000000282 38 1 -0.000000309 -0.000001105 -0.000000448 39 1 -0.000000401 -0.000000831 -0.000000588 40 1 -0.000000299 -0.000000386 -0.000000412 41 1 -0.000000008 0.000000303 0.000000012 42 1 0.000000246 0.000001023 0.000000371 43 1 0.000000327 0.000001055 0.000000490 44 1 0.000000313 0.000000242 0.000000405 45 1 0.000000179 -0.000000038 0.000000244 46 1 -0.000000262 0.000000398 -0.000000323 47 1 -0.000000263 0.000000603 -0.000000308 48 1 -0.000000150 0.000000699 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000044 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 94 DE= -8.64D-12 DEPred=-2.53D-11 R= 3.42D-01 Trust test= 3.42D-01 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00267 0.00310 0.00400 0.00780 Eigenvalues --- 0.00800 0.01007 0.01083 0.01494 0.01659 Eigenvalues --- 0.01827 0.01891 0.02002 0.02107 0.02124 Eigenvalues --- 0.02176 0.02177 0.02192 0.02222 0.02231 Eigenvalues --- 0.02237 0.02247 0.02259 0.02264 0.02269 Eigenvalues --- 0.02275 0.02297 0.02303 0.02342 0.02411 Eigenvalues --- 0.02517 0.02715 0.03096 0.03311 0.04378 Eigenvalues --- 0.04856 0.04980 0.05122 0.05396 0.05525 Eigenvalues --- 0.05612 0.05922 0.06583 0.06694 0.07061 Eigenvalues --- 0.07462 0.08446 0.08686 0.09528 0.12393 Eigenvalues --- 0.14253 0.15340 0.15567 0.15843 0.15931 Eigenvalues --- 0.15983 0.15996 0.16002 0.16003 0.16009 Eigenvalues --- 0.16018 0.16049 0.16147 0.17330 0.17854 Eigenvalues --- 0.18531 0.19117 0.20098 0.21898 0.22073 Eigenvalues --- 0.22508 0.22775 0.23177 0.23292 0.23480 Eigenvalues --- 0.23749 0.24160 0.24582 0.24799 0.24969 Eigenvalues --- 0.24992 0.25080 0.25764 0.26155 0.26734 Eigenvalues --- 0.27815 0.29225 0.29549 0.30149 0.30808 Eigenvalues --- 0.33036 0.33729 0.34177 0.34482 0.34701 Eigenvalues --- 0.34718 0.34957 0.35042 0.35295 0.35485 Eigenvalues --- 0.35532 0.35572 0.35583 0.35606 0.35618 Eigenvalues --- 0.35923 0.36068 0.36253 0.36356 0.36683 Eigenvalues --- 0.38418 0.39977 0.40835 0.42652 0.43211 Eigenvalues --- 0.43355 0.43686 0.45753 0.46135 0.46229 Eigenvalues --- 0.47225 0.47312 0.47540 0.47745 0.48040 Eigenvalues --- 0.48531 0.49136 0.50541 0.50853 0.51697 Eigenvalues --- 0.52393 0.53435 0.53909 0.55679 0.59991 Eigenvalues --- 0.64037 0.67168 1.29651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.22158118D-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= 2.12534633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 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-0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.015149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927009 6.670888 2 9 0 -1.997752 10.815099 2.821753 3 9 0 2.359736 9.388036 -0.061918 4 8 0 1.085624 8.421233 4.461231 5 7 0 1.126779 11.192980 5.092105 6 7 0 2.133685 10.914642 5.950875 7 7 0 2.715835 12.606088 4.574901 8 7 0 -0.490484 7.381937 6.489620 9 7 0 3.766031 4.254088 11.994214 10 6 0 3.058715 11.785212 5.601501 11 6 0 1.495596 12.200622 4.282501 12 6 0 -0.102805 10.427993 5.112372 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363223 7.113832 3.443056 16 6 0 -1.475575 7.878472 5.801367 17 6 0 -2.192678 7.231304 8.033133 18 6 0 -0.873237 7.015044 7.765429 19 6 0 2.984003 4.723215 11.281816 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114158 6.374104 10.060769 22 6 0 0.817831 5.812374 10.915237 23 6 0 2.013698 5.303872 10.399544 24 6 0 2.264845 5.364918 9.026426 25 6 0 1.323784 5.925819 8.179838 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174695 9.300934 1.960736 28 6 0 1.276524 9.742007 0.653129 29 6 0 0.310458 10.530606 0.055140 30 6 0 -0.801523 10.887488 0.807240 31 6 0 -0.900505 10.445495 2.113008 32 1 0 4.012349 11.835274 6.107983 33 1 0 0.851223 12.602847 3.514220 34 1 0 0.925571 7.985647 5.320492 35 1 0 -2.207848 8.969396 4.137416 36 1 0 -2.742836 7.006196 8.933918 37 1 0 -1.027345 6.785476 10.475279 38 1 0 0.628392 5.772781 11.981486 39 1 0 3.192734 4.971117 8.628306 40 1 0 1.513379 5.968251 7.114587 41 1 0 1.952438 8.686504 2.392886 42 1 0 0.429438 10.854615 -0.971498 43 1 0 -1.592425 11.502730 0.395404 44 1 0 -0.928562 11.082706 4.834574 45 1 0 -0.245201 10.104483 6.142788 46 1 0 -0.478098 6.499645 3.616347 47 1 0 -2.251521 6.506139 3.627330 48 1 0 -1.372653 7.422603 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476906 3.880720 5.598389 2.842935 0.000000 6 N 5.963133 5.183636 6.207681 3.087809 1.352338 7 N 7.660958 5.338452 5.655330 4.492608 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369513 9 N 9.342946 12.664994 13.178975 9.016402 10.136714 10 C 7.242502 5.851151 6.189454 4.063208 2.083890 11 C 6.630861 4.031989 5.247033 3.805760 1.344183 12 C 4.116109 2.997934 5.823994 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699055 3.806313 5.596183 2.956827 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273320 17 C 1.718774 6.327721 9.534454 4.992162 5.946706 18 C 2.540405 6.335999 8.794917 4.090505 5.348072 19 C 8.188604 11.554289 12.281309 7.987463 9.144379 20 C 3.985330 7.619285 9.498261 4.765176 6.046811 21 C 4.700653 8.699064 10.847706 6.081533 7.032007 22 C 6.073184 9.922663 11.647350 6.966495 7.934434 23 C 6.759169 10.192558 11.235761 6.770732 7.977288 24 C 6.291675 9.293662 9.939440 5.618952 7.123228 25 C 4.977413 7.977890 8.999261 4.484624 6.108674 26 C 5.271430 2.370688 3.620220 2.358994 3.017029 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832708 3.614266 2.349193 4.946107 5.145496 30 C 6.919363 2.344028 3.605184 4.795351 4.708688 31 C 5.605982 1.357526 4.059273 3.681915 3.680167 32 H 8.027217 6.925415 6.840160 4.788861 3.125870 33 H 6.817618 3.433979 5.039780 4.293911 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221744 35 H 2.845341 2.276341 6.218721 3.354444 4.120133 36 H 2.454348 7.240266 10.612939 6.055111 6.874781 37 H 4.424468 8.703792 11.370056 6.580966 7.283194 38 H 6.770437 10.780645 12.692959 7.986088 8.780121 39 H 7.115401 9.737007 9.783816 5.805835 7.448789 40 H 4.918652 7.365351 7.994590 3.638735 5.615843 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112942 43 H 7.354136 2.554271 4.505625 5.761816 5.435901 44 H 4.186258 2.294826 6.136811 3.358537 2.074346 45 H 3.532788 3.821738 6.767376 2.726181 2.042325 46 H 4.196414 4.643691 5.470442 2.617547 5.175025 47 H 3.436247 4.390955 6.571116 3.936942 5.960282 48 H 4.593224 3.475724 4.882341 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421712 0.000000 9 N 9.140540 11.220740 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903782 0.000000 11 C 2.200994 1.318668 5.660001 11.303662 2.087024 12 C 2.437581 3.602458 3.365348 10.022212 3.475125 13 C 3.303475 4.415657 2.969720 10.005792 4.296301 14 C 4.612444 5.899013 2.477097 10.046992 5.730593 15 C 5.741401 6.934311 3.180426 10.373509 6.784852 16 C 4.718839 6.436031 1.300248 8.886053 5.988518 17 C 6.051462 8.058608 2.302734 7.749850 7.363969 18 C 5.247957 7.370257 1.381593 6.857718 6.549605 19 C 8.214362 10.353469 6.488914 1.157220 9.063298 20 C 5.621256 7.855850 2.467293 5.384142 6.838745 21 C 6.523842 8.771615 3.729672 4.825820 7.696251 22 C 7.239441 9.484558 4.874557 3.504900 8.302539 23 C 7.161410 9.367060 5.086923 2.591465 8.131484 24 C 6.346310 8.511992 4.253891 3.506461 7.319871 25 C 5.523819 7.717472 2.875532 4.827909 6.632518 26 C 4.034166 4.378969 4.429816 11.345653 4.667253 27 C 4.409640 4.486983 5.192895 11.526332 4.793364 28 C 5.493261 5.065064 6.538875 12.842706 5.642453 29 C 6.183149 5.524645 7.208201 13.923977 6.315779 30 C 5.922260 5.433293 6.683942 13.784517 6.220312 31 C 4.914838 4.879241 5.358007 12.559789 5.444249 32 H 2.098004 2.150684 6.344554 9.601185 1.080948 33 H 3.229866 2.145189 6.157198 12.251864 3.146155 34 H 3.230470 5.010931 1.933013 8.156672 4.366459 35 H 5.091318 6.136740 3.316960 10.938492 6.148906 36 H 6.924952 8.953039 3.344976 7.700964 8.222043 37 H 6.892921 9.094250 4.065644 5.629524 8.089929 38 H 8.066778 10.291210 5.831111 3.485881 9.097252 39 H 6.604219 8.657384 4.894090 3.488859 7.457305 40 H 5.119160 7.208106 2.530723 5.641237 6.206008 41 H 4.201992 4.550506 4.944997 10.729441 4.595764 42 H 7.129327 6.249625 8.280944 14.926804 7.140268 43 H 6.715132 6.103008 7.438729 14.689733 6.986870 44 H 3.263699 3.958504 4.077595 10.951240 4.120688 45 H 2.520375 4.181391 2.755488 9.195449 3.746158 46 H 5.635923 6.957635 3.005709 9.656283 6.662364 47 H 6.638057 7.923503 3.472892 10.549284 7.743679 48 H 6.092835 6.951969 4.187347 11.338541 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481719 17 C 7.236348 4.808038 4.826089 3.916754 4.665898 18 C 6.680747 4.390957 4.277090 3.673236 4.351179 19 C 10.349753 8.951811 8.927773 8.921265 9.276830 20 C 7.383735 5.363033 5.287828 4.937675 5.488938 21 C 8.362297 6.396935 6.525168 6.143800 6.775064 22 C 9.233757 7.471597 7.589846 7.341022 7.892039 23 C 9.233190 7.660965 7.624627 7.539663 7.941805 24 C 8.356040 6.823512 6.599958 6.600225 6.884446 25 C 7.388634 5.631525 5.348160 5.240418 5.573912 26 C 3.311830 2.515273 1.525467 2.537207 2.998824 27 C 3.728507 3.582608 2.535950 3.621159 3.663565 28 C 4.389205 4.717836 3.805916 4.764107 4.653951 29 C 4.697242 5.075127 4.347948 5.118542 5.094460 30 C 4.367896 4.385602 3.844191 4.417132 4.637188 31 C 3.678106 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222116 6.633790 7.634830 33 H 1.080397 2.862560 3.591021 4.876495 5.919301 34 H 4.378170 2.658181 1.930824 2.489939 3.086002 35 H 4.917048 2.740301 2.164063 1.091867 2.153751 36 H 8.159783 5.769114 5.885546 4.952577 5.662551 37 H 8.604623 6.548548 6.813260 6.306127 7.047893 38 H 10.066954 8.330088 8.549215 8.270339 8.869597 39 H 8.604187 7.280100 6.942028 7.076631 7.227364 40 H 6.845691 5.148807 4.635745 4.618396 4.802847 41 H 4.016015 3.827847 2.732284 3.865169 3.817035 42 H 5.527471 6.121990 5.430737 6.168616 6.057670 43 H 5.013227 5.061998 4.689608 5.088483 5.348191 44 H 2.725998 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069626 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540950 7.384107 28 C 6.127901 8.532494 7.914709 11.877405 8.761555 29 C 6.575930 8.988851 8.556218 12.919438 9.553525 30 C 5.869397 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612005 11.484813 7.766190 32 H 6.772562 7.962731 7.060502 8.854797 7.138084 33 H 5.741493 7.651103 7.229805 11.268225 8.081978 34 H 2.451170 4.201301 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786974 6.927986 42 H 7.639254 10.054215 9.631883 13.937847 10.623508 43 H 6.509481 8.771562 8.658743 13.616883 9.865588 44 H 3.391316 5.163532 5.013865 9.865000 6.126691 45 H 2.566225 3.952370 3.545705 8.111437 4.479855 46 H 2.769555 4.794069 4.199602 8.596584 5.102675 47 H 2.685485 4.465470 4.391186 9.443552 5.585745 48 H 3.436835 5.699225 5.407532 10.257523 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075599 9.032092 7.931294 6.723577 27 C 8.708502 9.616678 9.375174 8.161165 7.077489 28 C 10.088631 10.998331 10.734667 9.499883 8.439010 29 C 10.842943 11.851618 11.714369 10.535080 9.393701 30 C 10.318474 11.425879 11.450525 10.366118 9.137302 31 C 8.964456 10.094440 10.178189 9.144782 7.885516 32 H 7.904236 8.342060 8.066679 7.310032 6.814882 33 H 9.087712 10.044237 10.101191 9.207082 8.159290 34 H 5.113545 6.002991 5.845742 4.732422 3.546453 35 H 6.797440 8.066001 8.394745 7.543186 6.170653 36 H 2.929041 4.246079 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271302 9.065232 8.692095 7.425252 6.442469 42 H 11.919790 12.917798 12.752302 11.552660 10.432633 43 H 11.041167 12.200672 12.309053 11.271460 10.010177 44 H 7.081476 8.234121 8.545215 7.775768 6.546552 45 H 5.411421 6.506037 6.802092 6.089267 4.906376 46 H 6.455911 7.444835 7.324662 6.170923 4.939788 47 H 6.780479 7.938250 8.093232 7.130931 5.817638 48 H 7.837402 8.942075 8.944597 7.837217 6.554285 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628039 6.451507 7.214088 7.222848 33 H 3.154588 3.663410 4.068307 4.068395 3.605796 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044226 4.092298 36 H 7.308900 8.320945 9.602676 10.028797 9.212818 37 H 8.334127 9.147346 10.513017 11.153251 10.504688 38 H 10.051033 10.637750 12.021086 12.844287 12.372092 39 H 8.156041 8.202212 9.488767 10.616713 10.588985 40 H 5.909364 6.146841 7.486506 8.491048 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968196 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319653 3.649656 4.729934 5.436236 5.220043 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672602 3.194833 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996796 4.958496 0.000000 35 H 2.825994 7.126516 4.790433 3.490808 0.000000 36 H 7.857975 8.771455 8.579796 5.241506 5.210259 37 H 9.129042 8.364942 9.264295 5.641465 6.806732 38 H 11.025363 9.094120 10.880903 7.025236 8.932639 39 H 9.443120 7.358019 9.480498 5.016876 8.082116 40 H 7.133607 6.456010 7.577530 2.763002 5.631869 41 H 3.363282 5.287715 4.219929 3.180649 4.520109 42 H 3.383830 7.994873 4.832792 6.932983 6.050647 43 H 2.132291 8.009846 4.112017 6.554897 4.560612 44 H 2.795308 5.157570 2.687341 3.642211 2.566842 45 H 4.096930 4.596040 3.788580 2.556628 3.026866 46 H 4.243606 7.405491 6.247127 2.661315 3.059937 47 H 4.431359 8.590075 6.841758 3.892256 2.515895 48 H 3.072645 7.889572 5.747168 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950568 2.471002 0.000000 41 H 8.225213 8.821456 10.108616 7.363619 5.465906 42 H 11.090127 12.235555 13.915617 11.593428 9.509797 43 H 9.718461 11.143415 13.114940 11.547311 9.242505 44 H 6.059220 7.091791 9.038681 8.290295 6.108943 45 H 4.860861 5.513441 7.322377 6.659477 4.598415 46 H 5.801912 6.886822 8.469250 6.397744 4.060301 47 H 5.352693 6.962115 8.866997 7.550229 5.159918 48 H 6.692474 8.111261 9.929698 8.104844 5.718836 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490947 6.390438 6.053682 4.763553 4.408174 47 H 4.893987 6.873573 5.987126 4.914532 4.827103 48 H 3.557202 5.135109 4.549720 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779391076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 -0.000015 0.000017 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 711. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 0.000000222 -0.000000118 2 9 0.000000206 0.000000711 0.000000405 3 9 0.000000077 0.000000654 0.000000137 4 8 -0.000000024 0.000000063 -0.000000023 5 7 0.000000122 -0.000000116 0.000000384 6 7 0.000000667 -0.000000286 0.000000632 7 7 0.000000399 -0.000000268 0.000000704 8 7 -0.000000029 -0.000000194 -0.000000158 9 7 -0.000000498 -0.000001478 -0.000000722 10 6 0.000000257 -0.000000343 0.000000463 11 6 0.000000744 0.000000385 0.000000371 12 6 -0.000000020 -0.000000132 0.000000286 13 6 0.000000163 0.000000332 0.000000070 14 6 -0.000000067 0.000000279 0.000000069 15 6 -0.000000127 0.000000564 -0.000000209 16 6 -0.000000471 0.000000374 -0.000000393 17 6 -0.000000028 -0.000000077 -0.000000250 18 6 -0.000000245 -0.000000327 0.000000189 19 6 -0.000000239 -0.000001343 -0.000000465 20 6 -0.000000207 -0.000000466 -0.000000439 21 6 -0.000000219 -0.000000626 -0.000000489 22 6 -0.000000343 -0.000000864 -0.000000350 23 6 -0.000000483 -0.000000948 -0.000000577 24 6 -0.000000390 -0.000000837 -0.000000715 25 6 -0.000000400 -0.000000557 -0.000000335 26 6 0.000000024 0.000000525 0.000000238 27 6 0.000000061 0.000000479 0.000000139 28 6 0.000000163 0.000000651 0.000000148 29 6 0.000000142 0.000000905 0.000000347 30 6 0.000000259 0.000000866 0.000000387 31 6 0.000000367 0.000000637 0.000000264 32 1 0.000000336 -0.000000544 0.000000498 33 1 0.000000443 0.000000202 0.000000640 34 1 -0.000000040 -0.000000066 -0.000000104 35 1 0.000000058 0.000000484 0.000000092 36 1 -0.000000148 -0.000000174 -0.000000228 37 1 -0.000000159 -0.000000586 -0.000000247 38 1 -0.000000259 -0.000001038 -0.000000426 39 1 -0.000000419 -0.000000929 -0.000000578 40 1 -0.000000316 -0.000000464 -0.000000425 41 1 0.000000028 0.000000292 0.000000021 42 1 0.000000247 0.000001018 0.000000377 43 1 0.000000336 0.000001030 0.000000483 44 1 0.000000335 0.000000282 0.000000403 45 1 0.000000211 0.000000006 0.000000294 46 1 -0.000000273 0.000000392 -0.000000331 47 1 -0.000000256 0.000000611 -0.000000309 48 1 -0.000000152 0.000000700 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000107 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 95 DE= 1.00D-11 DEPred=-2.02D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00019 0.00274 0.00328 0.00489 0.00755 Eigenvalues --- 0.00787 0.01020 0.01111 0.01536 0.01662 Eigenvalues --- 0.01828 0.01899 0.01988 0.02106 0.02121 Eigenvalues --- 0.02176 0.02178 0.02192 0.02222 0.02231 Eigenvalues --- 0.02237 0.02246 0.02254 0.02260 0.02264 Eigenvalues --- 0.02276 0.02298 0.02301 0.02337 0.02413 Eigenvalues --- 0.02517 0.02718 0.03190 0.03310 0.04421 Eigenvalues --- 0.04787 0.04912 0.05170 0.05440 0.05532 Eigenvalues --- 0.05601 0.05997 0.06505 0.06656 0.06772 Eigenvalues --- 0.07109 0.08470 0.08670 0.09549 0.12433 Eigenvalues --- 0.13872 0.15126 0.15707 0.15859 0.15942 Eigenvalues --- 0.15981 0.15998 0.16002 0.16004 0.16015 Eigenvalues --- 0.16030 0.16053 0.16106 0.17309 0.17656 Eigenvalues --- 0.18440 0.19181 0.20259 0.21893 0.22053 Eigenvalues --- 0.22390 0.22799 0.23097 0.23378 0.23435 Eigenvalues --- 0.23751 0.24157 0.24525 0.24781 0.24962 Eigenvalues --- 0.24993 0.25095 0.25767 0.26174 0.26763 Eigenvalues --- 0.27965 0.29010 0.29547 0.30218 0.30740 Eigenvalues --- 0.33041 0.33696 0.34200 0.34487 0.34697 Eigenvalues --- 0.34714 0.34962 0.35046 0.35429 0.35480 Eigenvalues --- 0.35534 0.35576 0.35580 0.35609 0.35619 Eigenvalues --- 0.35935 0.36074 0.36269 0.36397 0.36944 Eigenvalues --- 0.38371 0.40139 0.40899 0.42708 0.43252 Eigenvalues --- 0.43446 0.43797 0.45658 0.46135 0.46278 Eigenvalues --- 0.47257 0.47374 0.47711 0.47765 0.48090 Eigenvalues --- 0.48547 0.49090 0.50778 0.51057 0.51814 Eigenvalues --- 0.52544 0.53621 0.54222 0.55744 0.60100 Eigenvalues --- 0.64435 0.67039 1.29945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.83538202D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31509 0.68491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 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D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 -0.00000 0.00000 -0.00000 -3.13450 D99 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D111 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.997140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976549 7.927034 6.670897 2 9 0 -1.997759 10.815085 2.821743 3 9 0 2.359750 9.388047 -0.061910 4 8 0 1.085628 8.421243 4.461236 5 7 0 1.126765 11.192990 5.092106 6 7 0 2.133666 10.914662 5.950885 7 7 0 2.715818 12.606104 4.574907 8 7 0 -0.490483 7.381931 6.489618 9 7 0 3.766024 4.254054 11.994200 10 6 0 3.058694 11.785235 5.601514 11 6 0 1.495583 12.200630 4.282499 12 6 0 -0.102816 10.427998 5.112369 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349479 8.336411 4.371341 15 6 0 -1.363207 7.113823 3.443059 16 6 0 -1.475572 7.878474 5.801367 17 6 0 -2.192669 7.231328 8.033142 18 6 0 -0.873233 7.015051 7.765432 19 6 0 2.983998 4.723188 11.281805 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114138 6.374135 10.060773 22 6 0 0.817849 5.812396 10.915238 23 6 0 2.013695 5.303855 10.399537 24 6 0 2.264825 5.364869 9.026414 25 6 0 1.323767 5.925779 8.179830 26 6 0 0.065315 9.651161 2.725980 27 6 0 1.174702 9.300940 1.960741 28 6 0 1.276533 9.742012 0.653133 29 6 0 0.310463 10.530603 0.055139 30 6 0 -0.801523 10.887478 0.807234 31 6 0 -0.900506 10.445487 2.113003 32 1 0 4.012323 11.835305 6.108003 33 1 0 0.851214 12.602847 3.514211 34 1 0 0.925573 7.985652 5.320494 35 1 0 -2.207846 8.969385 4.137409 36 1 0 -2.742825 7.006231 8.933931 37 1 0 -1.027309 6.785539 10.475288 38 1 0 0.628425 5.772828 11.981490 39 1 0 3.192698 4.971037 8.628288 40 1 0 1.513347 5.968187 7.114574 41 1 0 1.952448 8.686517 2.392894 42 1 0 0.429444 10.854610 -0.971499 43 1 0 -1.592428 11.502714 0.395394 44 1 0 -0.928574 11.082706 4.834565 45 1 0 -0.245216 10.104490 6.142785 46 1 0 -0.478080 6.499643 3.616357 47 1 0 -2.251502 6.506126 3.627332 48 1 0 -1.372634 7.422590 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910687 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476882 3.880723 5.598388 2.842934 0.000000 6 N 5.963106 5.183639 6.207686 3.087811 1.352338 7 N 7.660934 5.338458 5.655328 4.492605 2.188486 8 N 2.551573 5.245162 7.420973 2.771033 4.369520 9 N 9.342946 12.665002 13.178971 9.016404 10.136736 10 C 7.242475 5.851156 6.189459 4.063209 2.083890 11 C 6.630839 4.031994 5.247027 3.805755 1.344183 12 C 4.116087 2.997935 5.823992 2.421454 1.448273 13 C 4.044518 2.870585 4.881464 1.406266 2.498597 14 C 2.846560 2.994218 5.875204 2.438242 3.848550 15 C 3.699070 3.806314 5.596187 2.956827 5.055583 16 C 1.735330 4.215984 7.167044 2.941138 4.273316 17 C 1.718774 6.327715 9.534454 4.992157 5.946688 18 C 2.540405 6.335998 8.794917 4.090503 5.348068 19 C 8.188604 11.554296 12.281305 7.987464 9.144399 20 C 3.985330 7.619287 9.498260 4.765175 6.046815 21 C 4.700655 8.699058 10.847695 6.081521 7.031988 22 C 6.073185 9.922661 11.647339 6.966486 7.934424 23 C 6.759169 10.192564 11.235757 6.770733 7.977304 24 C 6.291673 9.293676 9.939446 5.618965 7.123268 25 C 4.977410 7.977903 8.999268 4.484639 6.108712 26 C 5.271424 2.370688 3.620220 2.358994 3.017030 27 C 6.426980 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672500 29 C 7.832705 3.614266 2.349193 4.946107 5.145498 30 C 6.919357 2.344028 3.605184 4.795351 4.708690 31 C 5.605975 1.357526 4.059273 3.681915 3.680170 32 H 8.027189 6.925420 6.840168 4.788863 3.125869 33 H 6.817599 3.433984 5.039767 4.293905 2.133864 34 H 4.129598 4.774444 5.744027 0.976566 3.221748 35 H 2.845340 2.276340 6.218721 3.354444 4.120134 36 H 2.454349 7.240257 10.612938 6.055106 6.874758 37 H 4.424471 8.703778 11.370037 6.580946 7.283152 38 H 6.770439 10.780638 12.692942 7.986072 8.780097 39 H 7.115399 9.737027 9.783830 5.805858 7.448850 40 H 4.918648 7.365370 7.994609 3.638768 5.615906 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864407 4.503506 2.589255 5.988862 6.112943 43 H 7.354129 2.554271 4.505625 5.761816 5.435904 44 H 4.186237 2.294826 6.136808 3.358537 2.074346 45 H 3.532761 3.821737 6.767376 2.726183 2.042325 46 H 4.196428 4.643692 5.470448 2.617547 5.175024 47 H 3.436271 4.390955 6.571120 3.936941 5.960281 48 H 4.593238 3.475725 4.882344 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421718 0.000000 9 N 9.140566 11.220765 7.629016 0.000000 10 C 1.317434 1.358423 5.724899 9.903809 0.000000 11 C 2.200994 1.318668 5.660008 11.303685 2.087024 12 C 2.437581 3.602458 3.365356 10.022230 3.475125 13 C 3.303477 4.415657 2.969723 10.005797 4.296302 14 C 4.612444 5.899013 2.477096 10.046990 5.730593 15 C 5.741402 6.934311 3.180417 10.373491 6.784852 16 C 4.718834 6.436026 1.300248 8.886052 5.988513 17 C 6.051439 8.058588 2.302734 7.749850 7.363945 18 C 5.247951 7.370251 1.381593 6.857718 6.549598 19 C 8.214385 10.353491 6.488913 1.157220 9.063321 20 C 5.621259 7.855852 2.467293 5.384142 6.838747 21 C 6.523817 8.771591 3.729670 4.825820 7.696223 22 C 7.239426 9.484542 4.874555 3.504900 8.302520 23 C 7.161428 9.367077 5.086922 2.591465 8.131502 24 C 6.346360 8.512037 4.253892 3.506460 7.319922 25 C 5.523865 7.717513 2.875534 4.827909 6.632564 26 C 4.034170 4.378971 4.429818 11.345656 4.667257 27 C 4.409645 4.486982 5.192896 11.526332 4.793368 28 C 5.493266 5.065064 6.538875 12.842705 5.642458 29 C 6.183154 5.524648 7.208201 13.923977 6.315786 30 C 5.922265 5.433298 6.683943 13.784521 6.220319 31 C 4.914842 4.879245 5.358009 12.559794 5.444254 32 H 2.098004 2.150684 6.344559 9.601215 1.080948 33 H 3.229866 2.145189 6.157204 12.251885 3.146155 34 H 3.230477 5.010933 1.933014 8.156674 4.366464 35 H 5.091319 6.136742 3.316962 10.938493 6.148907 36 H 6.924923 8.953013 3.344976 7.700964 8.222013 37 H 6.892869 9.094200 4.065640 5.629525 8.089873 38 H 8.066747 10.291177 5.831108 3.485881 9.097215 39 H 6.604296 8.657457 4.894092 3.488858 7.457387 40 H 5.119237 7.208175 2.530726 5.641237 6.206085 41 H 4.201996 4.550502 4.944997 10.729439 4.595767 42 H 7.129333 6.249628 8.280944 14.926804 7.140275 43 H 6.715137 6.103014 7.438730 14.689738 6.986876 44 H 3.263698 3.958505 4.077604 10.951261 4.120687 45 H 2.520373 4.181391 2.755499 9.195472 3.746157 46 H 5.635924 6.957634 3.005697 9.656259 6.662365 47 H 6.638057 7.923503 3.472882 10.549262 7.743679 48 H 6.092837 6.951970 4.187339 11.338523 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976449 2.526697 1.506845 2.481720 17 C 7.236330 4.808024 4.826084 3.916754 4.665905 18 C 6.680743 4.390955 4.277088 3.673235 4.351177 19 C 10.349773 8.951828 8.927777 8.921263 9.276814 20 C 7.383739 5.363039 5.287829 4.937674 5.488929 21 C 8.362278 6.396924 6.525158 6.143797 6.775061 22 C 9.233746 7.471592 7.589840 7.341019 7.892032 23 C 9.233206 7.660979 7.624631 7.539661 7.941791 24 C 8.356080 6.823543 6.599972 6.600224 6.884425 25 C 7.388671 5.631556 5.348175 5.240418 5.573892 26 C 3.311829 2.515273 1.525467 2.537207 2.998826 27 C 3.728502 3.582607 2.535950 3.621160 3.663568 28 C 4.389201 4.717835 3.805916 4.764108 4.653955 29 C 4.697241 5.075126 4.347948 5.118543 5.094463 30 C 4.367898 4.385602 3.844191 4.417132 4.637190 31 C 3.678109 3.103678 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222118 6.633791 7.634831 33 H 1.080397 2.862560 3.591018 4.876494 5.919299 34 H 4.378171 2.658186 1.930825 2.489937 3.085995 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159761 5.769096 5.885539 4.952577 5.662561 37 H 8.604582 6.548518 6.813242 6.306122 7.047896 38 H 10.066929 8.330074 8.549203 8.270335 8.869593 39 H 8.604249 7.280146 6.942050 7.076632 7.227337 40 H 6.845751 5.148856 4.635773 4.618397 4.802819 41 H 4.016008 3.827846 2.732284 3.865171 3.817038 42 H 5.527470 6.121989 5.430737 6.168617 6.057674 43 H 5.013231 5.061997 4.689608 5.088482 5.348193 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069625 4.220290 2.781829 2.168653 1.091192 47 H 6.848158 4.712034 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254602 5.764201 10.295911 6.771167 27 C 4.878296 7.245449 6.566107 10.540950 7.384106 28 C 6.127902 8.532493 7.914708 11.877404 8.761553 29 C 6.575930 8.988849 8.556217 12.919438 9.553524 30 C 5.869397 8.216840 7.963501 12.729701 9.095427 31 C 4.530374 6.859194 6.612003 11.484817 7.766191 32 H 6.772557 7.962706 7.060493 8.854823 7.138084 33 H 5.741491 7.651089 7.229803 11.268244 8.081983 34 H 2.451168 4.201296 3.186767 7.100564 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742421 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644700 2.672084 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021672 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054214 9.631882 13.937846 10.623508 43 H 6.509480 8.771557 8.658742 13.616887 9.865589 44 H 3.391315 5.163520 5.013866 9.865019 6.126699 45 H 2.566221 3.952351 3.545704 8.111459 4.479864 46 H 2.769555 4.794076 4.199597 8.596562 5.102663 47 H 2.685486 4.465483 4.391185 9.443532 5.585736 48 H 3.436835 5.699232 5.407529 10.257506 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035564 9.075592 9.032094 7.931305 6.723589 27 C 8.708491 9.616668 9.375174 8.161174 7.077500 28 C 10.088620 10.998321 10.734665 9.499891 8.439019 29 C 10.842934 11.851610 11.714370 10.535089 9.393710 30 C 10.318466 11.425873 11.450527 10.366128 9.137313 31 C 8.964449 10.094435 10.178192 9.144794 7.885528 32 H 7.904204 8.342038 8.066698 7.310089 6.814932 33 H 9.087697 10.044229 10.101206 9.207117 8.159322 34 H 5.113534 6.002983 5.845743 4.732435 3.546468 35 H 6.797439 8.066001 8.394746 7.543188 6.170656 36 H 2.929047 4.246083 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271291 9.065220 8.692093 7.425261 6.442479 42 H 11.919781 12.917790 12.752302 11.552668 10.432642 43 H 11.041160 12.200667 12.309056 11.271471 10.010187 44 H 7.081469 8.234121 8.545231 7.775799 6.546582 45 H 5.411410 6.506034 6.802111 6.089304 4.906413 46 H 6.455905 7.444824 7.324642 6.170896 4.939763 47 H 6.780480 7.938246 8.093214 7.130902 5.817610 48 H 7.837398 8.942067 8.944582 7.837196 6.554267 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628045 6.451514 7.214096 7.222856 33 H 3.154583 3.663400 4.068297 4.068388 3.605795 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036019 4.987789 5.044226 4.092297 36 H 7.308895 8.320943 9.602674 10.028794 9.212814 37 H 8.334110 9.147328 10.512999 11.153235 10.504673 38 H 10.051021 10.637735 12.021071 12.844274 12.372081 39 H 8.156061 8.202229 9.488783 10.616729 10.589002 40 H 5.909387 6.146863 7.486526 8.491066 8.327100 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319656 3.649660 4.729939 5.436241 5.220047 47 H 4.008905 4.725187 5.635943 5.959920 5.408478 48 H 2.672603 3.194835 3.928993 4.239615 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482863 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996801 4.958495 0.000000 35 H 2.825993 7.126517 4.790436 3.490808 0.000000 36 H 7.857969 8.771422 8.579778 5.241501 5.210259 37 H 9.129026 8.364879 9.264260 5.641446 6.806729 38 H 11.025353 9.094077 10.880883 7.025222 8.932638 39 H 9.443139 7.358111 9.480552 5.016897 8.082120 40 H 7.133627 6.456093 7.577582 2.763036 5.631872 41 H 3.363282 5.287720 4.219918 3.180649 4.520110 42 H 3.383830 7.994882 4.832785 6.932983 6.050647 43 H 2.132291 8.009854 4.112019 6.554897 4.560611 44 H 2.795306 5.157569 2.687343 3.642215 2.566844 45 H 4.096930 4.596038 3.788581 2.556635 3.026866 46 H 4.243608 7.405492 6.247124 2.661306 3.059937 47 H 4.431360 8.590075 6.841758 3.892249 2.515895 48 H 3.072647 7.889574 5.747167 3.761487 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821437 10.108600 7.363637 5.465930 42 H 11.090125 12.235539 13.915604 11.593443 9.509814 43 H 9.718456 11.143400 13.114931 11.547328 9.242522 44 H 6.059204 7.091766 9.038672 8.290339 6.108987 45 H 4.860839 5.513410 7.322364 6.659528 4.598470 46 H 5.801922 6.886822 8.469242 6.397710 4.060265 47 H 5.352709 6.962128 8.866999 7.550190 5.159877 48 H 6.692483 8.111263 9.929693 8.104818 5.718811 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571876 7.185464 6.066508 1.770685 0.000000 46 H 3.490952 6.390444 6.053685 4.763554 4.408173 47 H 4.893990 6.873576 5.987128 4.914533 4.827102 48 H 3.557203 5.135113 4.549723 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779103150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000000 0.000011 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2369 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000184 -0.000000057 2 9 0.000000285 0.000000702 0.000000370 3 9 0.000000061 0.000000639 0.000000132 4 8 -0.000000011 0.000000086 -0.000000028 5 7 0.000000354 -0.000000027 0.000000430 6 7 0.000000183 -0.000000301 0.000000303 7 7 0.000000499 -0.000000138 0.000000639 8 7 -0.000000133 -0.000000017 -0.000000200 9 7 -0.000000539 -0.000001418 -0.000000755 10 6 0.000000440 -0.000000326 0.000000486 11 6 0.000000439 -0.000000021 0.000000668 12 6 0.000000295 0.000000164 0.000000329 13 6 0.000000059 0.000000222 0.000000108 14 6 -0.000000045 0.000000380 -0.000000034 15 6 -0.000000175 0.000000540 -0.000000202 16 6 0.000000015 0.000000115 0.000000009 17 6 -0.000000226 -0.000000114 -0.000000181 18 6 -0.000000144 -0.000000175 -0.000000396 19 6 -0.000000291 -0.000001344 -0.000000508 20 6 -0.000000238 -0.000000509 -0.000000251 21 6 -0.000000256 -0.000000695 -0.000000326 22 6 -0.000000372 -0.000000922 -0.000000445 23 6 -0.000000390 -0.000000975 -0.000000566 24 6 -0.000000321 -0.000000792 -0.000000539 25 6 -0.000000286 -0.000000540 -0.000000467 26 6 0.000000142 0.000000463 0.000000181 27 6 0.000000094 0.000000451 0.000000090 28 6 0.000000122 0.000000651 0.000000200 29 6 0.000000223 0.000000862 0.000000325 30 6 0.000000269 0.000000891 0.000000372 31 6 0.000000142 0.000000723 0.000000337 32 1 0.000000420 -0.000000554 0.000000510 33 1 0.000000474 0.000000259 0.000000646 34 1 -0.000000073 -0.000000069 -0.000000072 35 1 0.000000039 0.000000524 0.000000076 36 1 -0.000000165 -0.000000194 -0.000000230 37 1 -0.000000181 -0.000000676 -0.000000285 38 1 -0.000000302 -0.000001115 -0.000000427 39 1 -0.000000390 -0.000000827 -0.000000579 40 1 -0.000000295 -0.000000379 -0.000000414 41 1 -0.000000004 0.000000288 0.000000015 42 1 0.000000245 0.000001021 0.000000373 43 1 0.000000338 0.000001052 0.000000493 44 1 0.000000286 0.000000255 0.000000411 45 1 0.000000190 -0.000000048 0.000000262 46 1 -0.000000255 0.000000391 -0.000000319 47 1 -0.000000259 0.000000607 -0.000000308 48 1 -0.000000152 0.000000705 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000050 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 96 DE= -2.23D-11 DEPred=-6.00D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00259 0.00306 0.00449 0.00777 Eigenvalues --- 0.00803 0.01012 0.01088 0.01546 0.01658 Eigenvalues --- 0.01826 0.01903 0.02011 0.02099 0.02123 Eigenvalues --- 0.02167 0.02177 0.02192 0.02222 0.02232 Eigenvalues --- 0.02237 0.02247 0.02260 0.02263 0.02270 Eigenvalues --- 0.02275 0.02297 0.02301 0.02342 0.02409 Eigenvalues --- 0.02516 0.02717 0.03165 0.03311 0.04351 Eigenvalues --- 0.04836 0.04996 0.05127 0.05376 0.05518 Eigenvalues --- 0.05604 0.05942 0.06612 0.06729 0.07144 Eigenvalues --- 0.07303 0.08446 0.08678 0.09532 0.12337 Eigenvalues --- 0.13836 0.15177 0.15546 0.15838 0.15929 Eigenvalues --- 0.15983 0.15997 0.16002 0.16003 0.16012 Eigenvalues --- 0.16020 0.16049 0.16115 0.17300 0.17792 Eigenvalues --- 0.18449 0.19076 0.20089 0.21866 0.22063 Eigenvalues --- 0.22396 0.22769 0.23162 0.23321 0.23506 Eigenvalues --- 0.23755 0.24146 0.24558 0.24775 0.24959 Eigenvalues --- 0.24992 0.25089 0.25767 0.26127 0.26816 Eigenvalues --- 0.28045 0.29025 0.29569 0.30181 0.30766 Eigenvalues --- 0.33024 0.33744 0.34250 0.34472 0.34696 Eigenvalues --- 0.34715 0.34963 0.35044 0.35297 0.35477 Eigenvalues --- 0.35532 0.35572 0.35582 0.35606 0.35619 Eigenvalues --- 0.35925 0.36068 0.36233 0.36423 0.36776 Eigenvalues --- 0.38408 0.40067 0.40838 0.42658 0.43275 Eigenvalues --- 0.43368 0.43750 0.45654 0.46132 0.46213 Eigenvalues --- 0.47189 0.47377 0.47549 0.47714 0.48047 Eigenvalues --- 0.48536 0.49151 0.50660 0.50828 0.51812 Eigenvalues --- 0.52417 0.53549 0.53912 0.55656 0.60038 Eigenvalues --- 0.63933 0.67150 1.29598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.17278555D-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= 1.56706664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 -0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 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-0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00001 -0.00001 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00001 -0.00001 1.25574 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95110 0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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-0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.991988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.926999 6.670885 2 9 0 -1.997750 10.815103 2.821756 3 9 0 2.359731 9.388032 -0.061920 4 8 0 1.085622 8.421230 4.461229 5 7 0 1.126783 11.192976 5.092105 6 7 0 2.133689 10.914637 5.950875 7 7 0 2.715842 12.606081 4.574900 8 7 0 -0.490485 7.381939 6.489621 9 7 0 3.766034 4.254101 11.994217 10 6 0 3.058720 11.785204 5.601500 11 6 0 1.495602 12.200617 4.282500 12 6 0 -0.102803 10.427992 5.112373 13 6 0 -0.055574 9.191725 4.175585 14 6 0 -1.349486 8.336417 4.371342 15 6 0 -1.363229 7.113835 3.443054 16 6 0 -1.475577 7.878472 5.801367 17 6 0 -2.192681 7.231294 8.033130 18 6 0 -0.873239 7.015042 7.765428 19 6 0 2.984005 4.723224 11.281818 20 6 0 0.122011 6.432874 8.683171 21 6 0 -0.114163 6.374097 10.060768 22 6 0 0.817827 5.812369 10.915237 23 6 0 2.013699 5.303879 10.399545 24 6 0 2.264851 5.364933 9.026428 25 6 0 1.323789 5.925830 8.179840 26 6 0 0.065312 9.651161 2.725981 27 6 0 1.174692 9.300931 1.960735 28 6 0 1.276522 9.742006 0.653128 29 6 0 0.310457 10.530607 0.055141 30 6 0 -0.801523 10.887491 0.807242 31 6 0 -0.900505 10.445498 2.113010 32 1 0 4.012354 11.835264 6.107982 33 1 0 0.851230 12.602843 3.514219 34 1 0 0.925570 7.985646 5.320491 35 1 0 -2.207849 8.969400 4.137419 36 1 0 -2.742840 7.006182 8.933913 37 1 0 -1.027355 6.785460 10.475276 38 1 0 0.628385 5.772770 11.981485 39 1 0 3.192744 4.971140 8.628310 40 1 0 1.513387 5.968268 7.114589 41 1 0 1.952434 8.686500 2.392884 42 1 0 0.429436 10.854616 -0.971497 43 1 0 -1.592424 11.502736 0.395407 44 1 0 -0.928559 11.082707 4.834576 45 1 0 -0.245198 10.104481 6.142789 46 1 0 -0.478105 6.499647 3.616344 47 1 0 -2.251527 6.506143 3.627329 48 1 0 -1.372659 7.422608 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910704 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797597 0.000000 5 N 5.476915 3.880720 5.598389 2.842935 0.000000 6 N 5.963141 5.183636 6.207683 3.087810 1.352338 7 N 7.660967 5.338452 5.655330 4.492607 2.188486 8 N 2.551573 5.245159 7.420972 2.771031 4.369509 9 N 9.342946 12.664991 13.178975 9.016401 10.136705 10 C 7.242510 5.851151 6.189455 4.063208 2.083890 11 C 6.630870 4.031989 5.247032 3.805758 1.344183 12 C 4.116117 2.997934 5.823994 2.421454 1.448273 13 C 4.044529 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994219 5.875202 2.438242 3.848550 15 C 3.699050 3.806313 5.596182 2.956828 5.055583 16 C 1.735330 4.215988 7.167042 2.941139 4.273321 17 C 1.718774 6.327724 9.534454 4.992163 5.946713 18 C 2.540405 6.336000 8.794917 4.090505 5.348073 19 C 8.188604 11.554286 12.281309 7.987462 9.144371 20 C 3.985330 7.619285 9.498261 4.765175 6.046808 21 C 4.700653 8.699065 10.847708 6.081536 7.032010 22 C 6.073184 9.922664 11.647352 6.966497 7.934434 23 C 6.759169 10.192557 11.235760 6.770731 7.977281 24 C 6.291675 9.293659 9.939437 5.618948 7.123215 25 C 4.977413 7.977887 8.999257 4.484619 6.108662 26 C 5.271432 2.370688 3.620220 2.358994 3.017029 27 C 6.426983 3.619180 2.345856 2.652221 3.658908 28 C 7.589227 4.071283 1.345338 4.035161 4.672500 29 C 7.832709 3.614266 2.349193 4.946106 5.145496 30 C 6.919365 2.344028 3.605184 4.795351 4.708688 31 C 5.605986 1.357526 4.059273 3.681915 3.680167 32 H 8.027225 6.925415 6.840161 4.788861 3.125869 33 H 6.817627 3.433978 5.039778 4.293909 2.133865 34 H 4.129604 4.774443 5.744028 0.976566 3.221741 35 H 2.845342 2.276342 6.218721 3.354444 4.120132 36 H 2.454348 7.240269 10.612938 6.055112 6.874789 37 H 4.424467 8.703796 11.370059 6.580971 7.283203 38 H 6.770436 10.780646 12.692962 7.986091 8.780124 39 H 7.115402 9.737002 9.783811 5.805829 7.448771 40 H 4.918653 7.365346 7.994584 3.638726 5.615825 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864410 4.503506 2.589255 5.988862 6.112942 43 H 7.354139 2.554271 4.505625 5.761816 5.435901 44 H 4.186267 2.294826 6.136811 3.358537 2.074346 45 H 3.532798 3.821738 6.767376 2.726181 2.042325 46 H 4.196409 4.643690 5.470440 2.617548 5.175025 47 H 3.436239 4.390955 6.571115 3.936942 5.960282 48 H 4.593220 3.475722 4.882340 3.362096 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433564 6.421709 0.000000 9 N 9.140529 11.220728 7.629018 0.000000 10 C 1.317434 1.358422 5.724890 9.903769 0.000000 11 C 2.200994 1.318668 5.659998 11.303652 2.087024 12 C 2.437581 3.602458 3.365345 10.022206 3.475125 13 C 3.303476 4.415657 2.969719 10.005790 4.296301 14 C 4.612444 5.899013 2.477098 10.046993 5.730593 15 C 5.741402 6.934310 3.180429 10.373515 6.784852 16 C 4.718840 6.436032 1.300248 8.886054 5.988519 17 C 6.051469 8.058615 2.302734 7.749850 7.363975 18 C 5.247958 7.370257 1.381593 6.857718 6.549606 19 C 8.214353 10.353458 6.488914 1.157220 9.063286 20 C 5.621253 7.855846 2.467294 5.384142 6.838742 21 C 6.523846 8.771619 3.729673 4.825820 7.696255 22 C 7.239442 9.484558 4.874557 3.504900 8.302539 23 C 7.161402 9.367051 5.086923 2.591465 8.131475 24 C 6.346294 8.511975 4.253891 3.506461 7.319853 25 C 5.523805 7.717458 2.875532 4.827910 6.632502 26 C 4.034167 4.378969 4.429815 11.345652 4.667253 27 C 4.409641 4.486983 5.192894 11.526331 4.793365 28 C 5.493262 5.065064 6.538874 12.842705 5.642454 29 C 6.183149 5.524644 7.208200 13.923976 6.315780 30 C 5.922261 5.433292 6.683941 13.784516 6.220312 31 C 4.914838 4.879240 5.358006 12.559787 5.444248 32 H 2.098004 2.150684 6.344550 9.601171 1.080948 33 H 3.229866 2.145189 6.157195 12.251855 3.146155 34 H 3.230468 5.010928 1.933012 8.156671 4.366457 35 H 5.091318 6.136739 3.316960 10.938492 6.148906 36 H 6.924960 8.953048 3.344976 7.700965 8.222051 37 H 6.892932 9.094261 4.065645 5.629524 8.089941 38 H 8.066783 10.291215 5.831112 3.485881 9.097258 39 H 6.604196 8.657360 4.894090 3.488859 7.457279 40 H 5.119138 7.208084 2.530723 5.641237 6.205984 41 H 4.201993 4.550506 4.944996 10.729441 4.595765 42 H 7.129328 6.249624 8.280943 14.926803 7.140268 43 H 6.715133 6.103007 7.438728 14.689731 6.986869 44 H 3.263699 3.958505 4.077592 10.951233 4.120688 45 H 2.520374 4.181391 2.755485 9.195442 3.746158 46 H 5.635924 6.957634 3.005714 9.656291 6.662364 47 H 6.638057 7.923502 3.472895 10.549292 7.743679 48 H 6.092836 6.951968 4.187349 11.338547 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976454 2.526699 1.506845 2.481719 17 C 7.236354 4.808044 4.826091 3.916754 4.665896 18 C 6.680748 4.390957 4.277090 3.673236 4.351180 19 C 10.349744 8.951805 8.927771 8.921266 9.276836 20 C 7.383733 5.363031 5.287827 4.937676 5.488940 21 C 8.362300 6.396937 6.525170 6.143801 6.775066 22 C 9.233758 7.471597 7.589847 7.341023 7.892042 23 C 9.233183 7.660960 7.624626 7.539664 7.941811 24 C 8.356026 6.823502 6.599954 6.600226 6.884453 25 C 7.388622 5.631517 5.348156 5.240418 5.573918 26 C 3.311829 2.515273 1.525467 2.537206 2.998824 27 C 3.728506 3.582608 2.535950 3.621158 3.663564 28 C 4.389204 4.717837 3.805916 4.764107 4.653950 29 C 4.697241 5.075127 4.347948 5.118542 5.094459 30 C 4.367895 4.385602 3.844191 4.417132 4.637187 31 C 3.678105 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222117 6.633790 7.634830 33 H 1.080397 2.862560 3.591020 4.876494 5.919299 34 H 4.378167 2.658180 1.930824 2.489940 3.086004 35 H 4.917048 2.740301 2.164063 1.091867 2.153751 36 H 8.159791 5.769120 5.885548 4.952576 5.662548 37 H 8.604633 6.548555 6.813265 6.306128 7.047893 38 H 10.066958 8.330091 8.549217 8.270340 8.869598 39 H 8.604167 7.280087 6.942022 7.076632 7.227372 40 H 6.845672 5.148794 4.635738 4.618396 4.802855 41 H 4.016014 3.827847 2.732284 3.865169 3.817034 42 H 5.527470 6.121990 5.430737 6.168616 6.057669 43 H 5.013226 5.061998 4.689609 5.088483 5.348190 44 H 2.725998 1.089814 2.184532 2.816712 4.228145 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069625 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933512 3.763056 2.452704 2.418696 25 C 4.160096 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295906 6.771166 27 C 4.878296 7.245452 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575930 8.988852 8.556218 12.919437 9.553524 30 C 5.869398 8.216846 7.963502 12.729696 9.095427 31 C 4.530376 6.859201 6.612005 11.484811 7.766190 32 H 6.772563 7.962738 7.060503 8.854784 7.138080 33 H 5.741494 7.651109 7.229806 11.268217 8.081976 34 H 2.451170 4.201302 3.186770 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183640 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786973 6.927985 42 H 7.639254 10.054216 9.631883 13.937846 10.623508 43 H 6.509482 8.771564 8.658744 13.616881 9.865588 44 H 3.391317 5.163538 5.013866 9.864994 6.126689 45 H 2.566227 3.952376 3.545706 8.111431 4.479853 46 H 2.769555 4.794067 4.199603 8.596592 5.102679 47 H 2.685484 4.465466 4.391187 9.443559 5.585749 48 H 3.436835 5.699223 5.407533 10.257529 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075600 9.032091 7.931290 6.723573 27 C 8.708504 9.616679 9.375174 8.161161 7.077486 28 C 10.088633 10.998333 10.734666 9.499880 8.439006 29 C 10.842945 11.851619 11.714369 10.535077 9.393698 30 C 10.318476 11.425880 11.450524 10.366115 9.137299 31 C 8.964458 10.094441 10.178188 9.144779 7.885513 32 H 7.904240 8.342060 8.066668 7.310013 6.814866 33 H 9.087715 10.044238 10.101185 9.207069 8.159279 34 H 5.113547 6.002992 5.845741 4.732418 3.546448 35 H 6.797440 8.066001 8.394745 7.543185 6.170653 36 H 2.929040 4.246078 5.260283 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271304 9.065233 8.692094 7.425249 6.442465 42 H 11.919792 12.917800 12.752301 11.552657 10.432631 43 H 11.041169 12.200672 12.309051 11.271457 10.010174 44 H 7.081478 8.234121 8.545210 7.775759 6.546544 45 H 5.411423 6.506036 6.802086 6.089257 4.906366 46 H 6.455914 7.444839 7.324669 6.170932 4.939796 47 H 6.780479 7.938253 8.093239 7.130941 5.817646 48 H 7.837403 8.942077 8.944602 7.837223 6.554291 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628040 6.451508 7.214088 7.222849 33 H 3.154586 3.663408 4.068305 4.068393 3.605794 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308902 8.320946 9.602677 10.028798 9.212820 37 H 8.334131 9.147350 10.513021 11.153255 10.504692 38 H 10.051036 10.637753 12.021089 12.844289 12.372094 39 H 8.156036 8.202206 9.488762 10.616708 10.588980 40 H 5.909358 6.146835 7.486501 8.491042 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913692 4.968197 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319652 3.649654 4.729932 5.436234 5.220041 47 H 4.008903 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194832 3.928989 4.239610 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996794 4.958493 0.000000 35 H 2.825995 7.126516 4.790433 3.490809 0.000000 36 H 7.857978 8.771464 8.579804 5.241507 5.210259 37 H 9.129046 8.364954 9.264305 5.641469 6.806732 38 H 11.025366 9.094126 10.880907 7.025238 8.932639 39 H 9.443115 7.357990 9.480480 5.016870 8.082115 40 H 7.133601 6.455985 7.577513 2.762993 5.631868 41 H 3.363282 5.287716 4.219927 3.180649 4.520109 42 H 3.383830 7.994874 4.832790 6.932983 6.050647 43 H 2.132291 8.009846 4.112015 6.554897 4.560613 44 H 2.795308 5.157570 2.687342 3.642210 2.566842 45 H 4.096930 4.596039 3.788581 2.556626 3.026866 46 H 4.243604 7.405491 6.247124 2.661318 3.059937 47 H 4.431359 8.590075 6.841757 3.892258 2.515896 48 H 3.072643 7.889572 5.747166 3.761497 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708944 2.456762 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950568 2.471002 0.000000 41 H 8.225213 8.821460 10.108620 7.363614 5.465899 42 H 11.090128 12.235559 13.915620 11.593424 9.509792 43 H 9.718464 11.143418 13.114942 11.547306 9.242501 44 H 6.059227 7.091797 9.038683 8.290283 6.108931 45 H 4.860869 5.513449 7.322379 6.659463 4.598400 46 H 5.801909 6.886823 8.469254 6.397755 4.060311 47 H 5.352687 6.962112 8.866998 7.550241 5.159930 48 H 6.692471 8.111261 9.929700 8.104852 5.718843 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967132 4.508145 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490945 6.390436 6.053680 4.763553 4.408175 47 H 4.893986 6.873572 5.987126 4.914532 4.827104 48 H 3.557202 5.135108 4.549718 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779754066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000003 -0.000014 0.000016 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2037 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000232 -0.000000080 2 9 0.000000268 0.000000698 0.000000385 3 9 0.000000111 0.000000637 0.000000100 4 8 -0.000000031 0.000000043 -0.000000014 5 7 0.000000299 0.000000005 0.000000380 6 7 0.000000393 -0.000000248 0.000000363 7 7 0.000000511 -0.000000077 0.000000572 8 7 -0.000000151 -0.000000146 -0.000000045 9 7 -0.000000456 -0.000001493 -0.000000680 10 6 0.000000361 -0.000000499 0.000000658 11 6 0.000000381 0.000000043 0.000000564 12 6 0.000000156 -0.000000015 0.000000310 13 6 0.000000176 0.000000427 0.000000081 14 6 -0.000000073 0.000000282 -0.000000010 15 6 -0.000000117 0.000000559 -0.000000215 16 6 -0.000000177 0.000000240 -0.000000196 17 6 -0.000000064 -0.000000104 -0.000000210 18 6 -0.000000136 -0.000000243 -0.000000180 19 6 -0.000000428 -0.000001232 -0.000000646 20 6 -0.000000248 -0.000000474 -0.000000390 21 6 -0.000000221 -0.000000682 -0.000000426 22 6 -0.000000246 -0.000000948 -0.000000399 23 6 -0.000000436 -0.000000970 -0.000000525 24 6 -0.000000383 -0.000000803 -0.000000578 25 6 -0.000000318 -0.000000551 -0.000000362 26 6 0.000000074 0.000000500 0.000000221 27 6 0.000000063 0.000000483 0.000000112 28 6 0.000000094 0.000000644 0.000000259 29 6 0.000000181 0.000000900 0.000000309 30 6 0.000000275 0.000000883 0.000000352 31 6 0.000000284 0.000000628 0.000000378 32 1 0.000000407 -0.000000524 0.000000504 33 1 0.000000478 0.000000237 0.000000649 34 1 -0.000000055 -0.000000069 -0.000000116 35 1 0.000000029 0.000000500 0.000000081 36 1 -0.000000167 -0.000000185 -0.000000219 37 1 -0.000000187 -0.000000624 -0.000000248 38 1 -0.000000290 -0.000001065 -0.000000456 39 1 -0.000000421 -0.000000877 -0.000000583 40 1 -0.000000308 -0.000000427 -0.000000409 41 1 0.000000004 0.000000303 0.000000004 42 1 0.000000240 0.000001023 0.000000373 43 1 0.000000326 0.000001046 0.000000481 44 1 0.000000341 0.000000248 0.000000393 45 1 0.000000183 0.000000005 0.000000252 46 1 -0.000000280 0.000000397 -0.000000330 47 1 -0.000000270 0.000000601 -0.000000307 48 1 -0.000000154 0.000000699 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000036 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 97 DE= -3.32D-11 DEPred=-1.99D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00267 0.00301 0.00369 0.00749 Eigenvalues --- 0.00784 0.01009 0.01077 0.01496 0.01659 Eigenvalues --- 0.01825 0.01898 0.02005 0.02101 0.02117 Eigenvalues --- 0.02154 0.02176 0.02192 0.02222 0.02231 Eigenvalues --- 0.02237 0.02247 0.02254 0.02260 0.02264 Eigenvalues --- 0.02275 0.02297 0.02300 0.02340 0.02409 Eigenvalues --- 0.02513 0.02717 0.03163 0.03300 0.04366 Eigenvalues --- 0.04748 0.04953 0.05136 0.05333 0.05533 Eigenvalues --- 0.05599 0.05913 0.06495 0.06688 0.07125 Eigenvalues --- 0.07293 0.08464 0.08674 0.09539 0.12371 Eigenvalues --- 0.13586 0.15150 0.15547 0.15854 0.15938 Eigenvalues --- 0.15982 0.15997 0.16002 0.16003 0.16010 Eigenvalues --- 0.16019 0.16052 0.16087 0.17355 0.17656 Eigenvalues --- 0.18347 0.19087 0.19899 0.21862 0.22056 Eigenvalues --- 0.22317 0.22782 0.23106 0.23328 0.23505 Eigenvalues --- 0.23756 0.24143 0.24610 0.24809 0.24964 Eigenvalues --- 0.24993 0.25097 0.25759 0.26160 0.26836 Eigenvalues --- 0.28063 0.28973 0.29566 0.30169 0.30790 Eigenvalues --- 0.33047 0.33766 0.34210 0.34466 0.34697 Eigenvalues --- 0.34715 0.34952 0.35024 0.35399 0.35494 Eigenvalues --- 0.35531 0.35573 0.35585 0.35606 0.35620 Eigenvalues --- 0.35933 0.36069 0.36265 0.36465 0.36859 Eigenvalues --- 0.38386 0.40213 0.40872 0.42662 0.43158 Eigenvalues --- 0.43349 0.43836 0.45596 0.46116 0.46213 Eigenvalues --- 0.47202 0.47362 0.47621 0.47747 0.48061 Eigenvalues --- 0.48521 0.49014 0.50734 0.50867 0.51789 Eigenvalues --- 0.52535 0.53659 0.53947 0.55647 0.60052 Eigenvalues --- 0.63841 0.67027 1.29710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.70944445D-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= 2.29622877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.184502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976547 7.927039 6.670899 2 9 0 -1.997760 10.815081 2.821740 3 9 0 2.359753 9.388051 -0.061910 4 8 0 1.085627 8.421240 4.461234 5 7 0 1.126766 11.192987 5.092107 6 7 0 2.133661 10.914661 5.950892 7 7 0 2.715822 12.606098 4.574912 8 7 0 -0.490482 7.381931 6.489619 9 7 0 3.766027 4.254053 11.994198 10 6 0 3.058692 11.785232 5.601523 11 6 0 1.495588 12.200624 4.282499 12 6 0 -0.102817 10.427997 5.112366 13 6 0 -0.055575 9.191726 4.175584 14 6 0 -1.349481 8.336411 4.371340 15 6 0 -1.363213 7.113823 3.443059 16 6 0 -1.475571 7.878474 5.801368 17 6 0 -2.192667 7.231335 8.033145 18 6 0 -0.873232 7.015054 7.765434 19 6 0 2.984001 4.723188 11.281803 20 6 0 0.122016 6.432876 8.683171 21 6 0 -0.114139 6.374129 10.060773 22 6 0 0.817849 5.812391 10.915237 23 6 0 2.013697 5.303856 10.399536 24 6 0 2.264830 5.364877 9.026414 25 6 0 1.323771 5.925788 8.179831 26 6 0 0.065314 9.651159 2.725978 27 6 0 1.174702 9.300940 1.960739 28 6 0 1.276534 9.742014 0.653131 29 6 0 0.310464 10.530603 0.055138 30 6 0 -0.801524 10.887476 0.807232 31 6 0 -0.900507 10.445485 2.113000 32 1 0 4.012318 11.835302 6.108018 33 1 0 0.851223 12.602839 3.514206 34 1 0 0.925572 7.985649 5.320492 35 1 0 -2.207847 8.969386 4.137411 36 1 0 -2.742823 7.006242 8.933935 37 1 0 -1.027312 6.785526 10.475289 38 1 0 0.628422 5.772817 11.981489 39 1 0 3.192704 4.971049 8.628287 40 1 0 1.513353 5.968200 7.114576 41 1 0 1.952449 8.686518 2.392893 42 1 0 0.429446 10.854612 -0.971500 43 1 0 -1.592429 11.502712 0.395391 44 1 0 -0.928573 11.082706 4.834556 45 1 0 -0.245223 10.104492 6.142782 46 1 0 -0.478086 6.499641 3.616354 47 1 0 -2.251508 6.506127 3.627335 48 1 0 -1.372643 7.422590 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910686 0.000000 3 F 8.714434 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476877 3.880727 5.598387 2.842934 0.000000 6 N 5.963097 5.183643 6.207692 3.087816 1.352337 7 N 7.660928 5.338465 5.655327 4.492604 2.188486 8 N 2.551573 5.245163 7.420976 2.771034 4.369517 9 N 9.342946 12.665003 13.178970 9.016403 10.136733 10 C 7.242467 5.851162 6.189464 4.063211 2.083890 11 C 6.630835 4.032000 5.247021 3.805753 1.344183 12 C 4.116084 2.997934 5.823990 2.421455 1.448272 13 C 4.044517 2.870585 4.881465 1.406267 2.498597 14 C 2.846560 2.994217 5.875208 2.438242 3.848549 15 C 3.699070 3.806310 5.596194 2.956829 5.055584 16 C 1.735331 4.215984 7.167047 2.941138 4.273313 17 C 1.718774 6.327714 9.534456 4.992157 5.946681 18 C 2.540405 6.335998 8.794919 4.090504 5.348064 19 C 8.188604 11.554297 12.281305 7.987464 9.144395 20 C 3.985330 7.619288 9.498261 4.765175 6.046811 21 C 4.700655 8.699062 10.847699 6.081525 7.031989 22 C 6.073186 9.922664 11.647342 6.966488 7.934424 23 C 6.759169 10.192565 11.235758 6.770733 7.977300 24 C 6.291674 9.293674 9.939445 5.618963 7.123259 25 C 4.977411 7.977900 8.999267 4.484636 6.108701 26 C 5.271424 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589227 4.071283 1.345338 4.035162 4.672500 29 C 7.832707 3.614266 2.349193 4.946107 5.145499 30 C 6.919358 2.344028 3.605184 4.795351 4.708693 31 C 5.605975 1.357526 4.059273 3.681915 3.680173 32 H 8.027179 6.925426 6.840177 4.788866 3.125869 33 H 6.817598 3.433991 5.039755 4.293900 2.133864 34 H 4.129596 4.774444 5.744028 0.976566 3.221747 35 H 2.845338 2.276338 6.218725 3.354444 4.120132 36 H 2.454348 7.240255 10.612941 6.055106 6.874750 37 H 4.424472 8.703786 11.370044 6.580952 7.283159 38 H 6.770439 10.780643 12.692946 7.986076 8.780101 39 H 7.115399 9.737023 9.783825 5.805853 7.448838 40 H 4.918649 7.365366 7.994606 3.638761 5.615891 41 H 6.570628 4.507643 2.585363 2.258271 3.774904 42 H 8.864409 4.503506 2.589255 5.988863 6.112944 43 H 7.354130 2.554271 4.505625 5.761816 5.435907 44 H 4.186238 2.294824 6.136801 3.358537 2.074345 45 H 3.532752 3.821733 6.767376 2.726188 2.042325 46 H 4.196430 4.643688 5.470453 2.617549 5.175025 47 H 3.436271 4.390951 6.571129 3.936943 5.960281 48 H 4.593237 3.475720 4.882354 3.362097 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421713 0.000000 9 N 9.140561 11.220756 7.629016 0.000000 10 C 1.317434 1.358423 5.724893 9.903800 0.000000 11 C 2.200994 1.318668 5.660004 11.303679 2.087024 12 C 2.437581 3.602458 3.365357 10.022232 3.475126 13 C 3.303480 4.415658 2.969724 10.005797 4.296304 14 C 4.612444 5.899013 2.477097 10.046990 5.730593 15 C 5.741405 6.934313 3.180420 10.373493 6.784856 16 C 4.718830 6.436023 1.300248 8.886052 5.988509 17 C 6.051428 8.058580 2.302734 7.749851 7.363934 18 C 5.247942 7.370244 1.381593 6.857718 6.549589 19 C 8.214379 10.353482 6.488912 1.157220 9.063312 20 C 5.621251 7.855844 2.467293 5.384142 6.838738 21 C 6.523814 8.771589 3.729671 4.825820 7.696219 22 C 7.239423 9.484539 4.874555 3.504900 8.302515 23 C 7.161421 9.367068 5.086921 2.591465 8.131493 24 C 6.346348 8.512023 4.253890 3.506460 7.319907 25 C 5.523852 7.717499 2.875532 4.827909 6.632549 26 C 4.034175 4.378974 4.429819 11.345656 4.667262 27 C 4.409651 4.486983 5.192898 11.526332 4.793373 28 C 5.493272 5.065065 6.538877 12.842705 5.642465 29 C 6.183160 5.524652 7.208204 13.923977 6.315793 30 C 5.922271 5.433304 6.683945 13.784521 6.220326 31 C 4.914847 4.879251 5.358010 12.559794 5.444260 32 H 2.098004 2.150684 6.344553 9.601203 1.080948 33 H 3.229866 2.145189 6.157201 12.251880 3.146155 34 H 3.230479 5.010931 1.933014 8.156675 4.366464 35 H 5.091317 6.136741 3.316961 10.938493 6.148906 36 H 6.924910 8.953003 3.344976 7.700966 8.222000 37 H 6.892871 9.094204 4.065643 5.629524 8.089875 38 H 8.066746 10.291178 5.831109 3.485881 9.097214 39 H 6.604282 8.657438 4.894090 3.488859 7.457368 40 H 5.119220 7.208156 2.530724 5.641236 6.206066 41 H 4.202002 4.550500 4.945000 10.729439 4.595771 42 H 7.129339 6.249633 8.280947 14.926804 7.140282 43 H 6.715143 6.103022 7.438732 14.689738 6.986884 44 H 3.263698 3.958503 4.077608 10.951266 4.120686 45 H 2.520375 4.181392 2.755501 9.195479 3.746158 46 H 5.635929 6.957635 3.005701 9.656264 6.662369 47 H 6.638058 7.923504 3.472883 10.549264 7.743681 48 H 6.092843 6.951975 4.187342 11.338526 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527010 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545196 1.563355 0.000000 15 C 5.895163 3.919048 2.562068 1.535127 0.000000 16 C 5.460378 2.976449 2.526697 1.506845 2.481721 17 C 7.236325 4.808021 4.826083 3.916755 4.665908 18 C 6.680739 4.390955 4.277089 3.673236 4.351180 19 C 10.349767 8.951829 8.927778 8.921263 9.276816 20 C 7.383734 5.363040 5.287829 4.937675 5.488932 21 C 8.362279 6.396930 6.525162 6.143799 6.775063 22 C 9.233746 7.471597 7.589843 7.341020 7.892035 23 C 9.233200 7.660981 7.624632 7.539662 7.941793 24 C 8.356069 6.823541 6.599970 6.600224 6.884429 25 C 7.388659 5.631552 5.348172 5.240417 5.573896 26 C 3.311829 2.515272 1.525467 2.537208 2.998828 27 C 3.728498 3.582606 2.535951 3.621162 3.663573 28 C 4.389198 4.717834 3.805916 4.764111 4.653960 29 C 4.697241 5.075124 4.347948 5.118545 5.094467 30 C 4.367901 4.385601 3.844191 4.417133 4.637191 31 C 3.678112 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222121 6.633791 7.634835 33 H 1.080397 2.862559 3.591015 4.876493 5.919297 34 H 4.378168 2.658188 1.930825 2.489937 3.085996 35 H 4.917050 2.740298 2.164063 1.091867 2.153751 36 H 8.159754 5.769093 5.885538 4.952577 5.662563 37 H 8.604589 6.548529 6.813249 6.306126 7.047899 38 H 10.066932 8.330082 8.549208 8.270337 8.869594 39 H 8.604233 7.280140 6.942046 7.076630 7.227341 40 H 6.845734 5.148849 4.635767 4.618396 4.802825 41 H 4.016002 3.827845 2.732285 3.865174 3.817045 42 H 5.527469 6.121988 5.430737 6.168619 6.057678 43 H 5.013236 5.061996 4.689609 5.088483 5.348192 44 H 2.725997 1.089814 2.184531 2.816713 4.228145 45 H 3.299219 1.089354 2.176919 2.735599 4.181209 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712033 3.512143 2.171897 1.091935 48 H 5.883324 4.245125 2.833691 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606245 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541632 4.933511 3.763055 2.452703 2.418696 25 C 4.160094 3.753839 2.486975 3.718178 1.398108 26 C 3.869724 6.254602 5.764202 10.295911 6.771168 27 C 4.878298 7.245451 6.566109 10.540950 7.384107 28 C 6.127904 8.532494 7.914711 11.877404 8.761555 29 C 6.575932 8.988851 8.556219 12.919439 9.553525 30 C 5.869398 8.216841 7.963502 12.729702 9.095428 31 C 4.530375 6.859194 6.612004 11.484818 7.766192 32 H 6.772552 7.962693 7.060483 8.854810 7.138073 33 H 5.741490 7.651086 7.229800 11.268239 8.081979 34 H 2.451166 4.201296 3.186768 7.100564 3.790042 35 H 2.120157 4.265887 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597070 2.932394 37 H 4.820893 2.742420 2.723920 4.581958 2.158009 38 H 6.859627 5.067074 4.644700 2.672084 3.401621 39 H 6.183638 5.870716 4.631879 2.673226 3.401334 40 H 3.782503 4.021674 2.686132 4.591148 2.147611 41 H 4.901220 7.149265 6.296226 9.786971 6.927986 42 H 7.639256 10.054215 9.631884 13.937847 10.623509 43 H 6.509481 8.771558 8.658744 13.616887 9.865589 44 H 3.391318 5.163522 5.013870 9.865024 6.126703 45 H 2.566218 3.952346 3.545704 8.111465 4.479867 46 H 2.769556 4.794080 4.199602 8.596566 5.102668 47 H 2.685486 4.465485 4.391186 9.443533 5.585738 48 H 3.436835 5.699233 5.407532 10.257509 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035568 9.075595 9.032095 7.931303 6.723586 27 C 8.708495 9.616671 9.375174 8.161172 7.077498 28 C 10.088624 10.998325 10.734666 9.499890 8.439017 29 C 10.842938 11.851613 11.714370 10.535087 9.393708 30 C 10.318471 11.425876 11.450528 10.366127 9.137311 31 C 8.964453 10.094439 10.178193 9.144792 7.885525 32 H 7.904197 8.342030 8.066685 7.310072 6.814914 33 H 9.087700 10.044230 10.101201 9.207106 8.159311 34 H 5.113537 6.002985 5.845744 4.732432 3.546464 35 H 6.797440 8.066001 8.394746 7.543187 6.170654 36 H 2.929047 4.246084 5.260285 5.270600 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271295 9.065224 8.692093 7.425259 6.442477 42 H 11.919785 12.917794 12.752302 11.552667 10.432641 43 H 11.041164 12.200670 12.309057 11.271469 10.010185 44 H 7.081479 8.234130 8.545236 7.775799 6.546581 45 H 5.411418 6.506042 6.802116 6.089306 4.906412 46 H 6.455909 7.444828 7.324646 6.170901 4.939769 47 H 6.780480 7.938246 8.093216 7.130906 5.817614 48 H 7.837400 8.942070 8.944585 7.837201 6.554271 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638042 5.628053 6.451524 7.214106 7.222865 33 H 3.154579 3.663391 4.068287 4.068382 3.605794 34 H 3.200854 3.616628 4.999225 5.880400 5.636753 35 H 2.761199 4.036022 4.987792 5.044229 4.092299 36 H 7.308895 8.320944 9.602676 10.028795 9.212813 37 H 8.334117 9.147335 10.513007 11.153242 10.504680 38 H 10.051025 10.637740 12.021075 12.844278 12.372086 39 H 8.156056 8.202225 9.488779 10.616725 10.588998 40 H 5.909382 6.146859 7.486522 8.491062 8.327096 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735552 3.982120 4.913682 4.968186 4.034055 45 H 3.460707 4.489027 5.708187 6.127787 5.421313 46 H 3.319656 3.649664 4.729942 5.436242 5.220046 47 H 4.008907 4.725192 5.635950 5.959925 5.408480 48 H 2.672606 3.194843 3.929001 4.239620 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482871 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996802 4.958491 0.000000 35 H 2.825995 7.126516 4.790436 3.490807 0.000000 36 H 7.857969 8.771406 8.579774 5.241501 5.210256 37 H 9.129034 8.364877 9.264270 5.641452 6.806732 38 H 11.025358 9.094072 10.880887 7.025226 8.932638 39 H 9.443135 7.358091 9.480537 5.016893 8.082117 40 H 7.133622 6.456073 7.577566 2.763028 5.631870 41 H 3.363282 5.287727 4.219907 3.180649 4.520113 42 H 3.383830 7.994893 4.832780 6.932983 6.050650 43 H 2.132291 8.009863 4.112021 6.554897 4.560613 44 H 2.795301 5.157568 2.687340 3.642217 2.566842 45 H 4.096927 4.596039 3.788580 2.556641 3.026858 46 H 4.243606 7.405498 6.247121 2.661308 3.059937 47 H 4.431361 8.590077 6.841757 3.892250 2.515895 48 H 3.072646 7.889583 5.747166 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708951 2.456761 0.000000 39 H 6.282190 4.950988 4.296782 0.000000 40 H 4.743694 4.291549 4.950568 2.471002 0.000000 41 H 8.225213 8.821444 10.108604 7.363632 5.465926 42 H 11.090126 12.235546 13.915609 11.593439 9.509811 43 H 9.718455 11.143408 13.114936 11.547324 9.242519 44 H 6.059205 7.091782 9.038683 8.290336 6.108982 45 H 4.860832 5.513421 7.322374 6.659528 4.598466 46 H 5.801926 6.886826 8.469246 6.397716 4.060273 47 H 5.352711 6.962126 8.866997 7.550194 5.159884 48 H 6.692485 8.111265 9.929695 8.104823 5.718817 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967121 4.508137 0.000000 45 H 4.571879 7.185462 6.066505 1.770684 0.000000 46 H 3.490957 6.390445 6.053683 4.763553 4.408175 47 H 4.893997 6.873581 5.987128 4.914532 4.827099 48 H 3.557213 5.135118 4.549721 4.420178 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778972714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000005 0.000014 -0.000015 Rot= 1.000000 -0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2359 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 0.000000149 -0.000000197 2 9 0.000000288 0.000000702 0.000000350 3 9 -0.000000094 0.000000660 0.000000192 4 8 -0.000000175 0.000000165 0.000000086 5 7 0.000000265 0.000000095 0.000000441 6 7 0.000000263 -0.000000509 0.000000292 7 7 0.000000294 -0.000000230 0.000000568 8 7 -0.000000136 -0.000000023 -0.000000195 9 7 -0.000000544 -0.000001403 -0.000000744 10 6 0.000000306 -0.000000289 0.000000464 11 6 0.000000795 0.000000118 0.000000779 12 6 0.000000322 0.000000056 0.000000319 13 6 0.000000122 0.000000380 0.000000165 14 6 -0.000000050 0.000000183 0.000000059 15 6 -0.000000073 0.000000666 -0.000000106 16 6 -0.000000036 0.000000279 0.000000180 17 6 -0.000000453 -0.000000155 -0.000000137 18 6 0.000000036 -0.000000067 -0.000000860 19 6 -0.000000505 -0.000001199 -0.000000723 20 6 -0.000000235 -0.000000587 0.000000047 21 6 -0.000000263 -0.000000631 -0.000000350 22 6 0.000000036 -0.000001205 -0.000000639 23 6 -0.000000378 -0.000000994 -0.000000389 24 6 -0.000000393 -0.000000705 -0.000000204 25 6 -0.000000197 -0.000000701 -0.000000552 26 6 0.000000077 0.000000314 0.000000194 27 6 0.000000183 0.000000382 -0.000000024 28 6 0.000000264 0.000000610 0.000000188 29 6 0.000000221 0.000000844 0.000000278 30 6 0.000000359 0.000000898 0.000000356 31 6 -0.000000021 0.000000828 0.000000388 32 1 0.000000441 -0.000000563 0.000000456 33 1 0.000000484 0.000000283 0.000000637 34 1 -0.000000038 -0.000000032 -0.000000098 35 1 -0.000000025 0.000000546 0.000000001 36 1 -0.000000086 -0.000000283 -0.000000192 37 1 -0.000000270 -0.000000649 -0.000000362 38 1 -0.000000313 -0.000001159 -0.000000453 39 1 -0.000000409 -0.000000749 -0.000000545 40 1 -0.000000344 -0.000000247 -0.000000461 41 1 -0.000000006 0.000000278 0.000000037 42 1 0.000000251 0.000001010 0.000000402 43 1 0.000000338 0.000001062 0.000000518 44 1 0.000000209 0.000000288 0.000000412 45 1 0.000000320 -0.000000073 0.000000289 46 1 -0.000000276 0.000000378 -0.000000357 47 1 -0.000000289 0.000000569 -0.000000311 48 1 -0.000000120 0.000000710 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000819 RMS 0.000000167 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 98 DE= 5.41D-11 DEPred=-1.18D-11 R=-4.57D+00 Trust test=-4.57D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00305 0.00387 0.00455 0.00782 Eigenvalues --- 0.00886 0.00947 0.01075 0.01639 0.01656 Eigenvalues --- 0.01828 0.01940 0.02005 0.02104 0.02127 Eigenvalues --- 0.02176 0.02191 0.02206 0.02223 0.02231 Eigenvalues --- 0.02238 0.02249 0.02260 0.02263 0.02273 Eigenvalues --- 0.02292 0.02300 0.02341 0.02373 0.02445 Eigenvalues --- 0.02521 0.02715 0.03168 0.03319 0.04426 Eigenvalues --- 0.04782 0.05086 0.05120 0.05376 0.05549 Eigenvalues --- 0.05610 0.05994 0.06672 0.07026 0.07476 Eigenvalues --- 0.08296 0.08456 0.08707 0.09532 0.12186 Eigenvalues --- 0.14293 0.14964 0.15545 0.15856 0.15940 Eigenvalues --- 0.15982 0.15998 0.16002 0.16003 0.16012 Eigenvalues --- 0.16019 0.16052 0.16117 0.17388 0.18187 Eigenvalues --- 0.18456 0.19153 0.20498 0.21398 0.22007 Eigenvalues --- 0.22635 0.22890 0.23168 0.23481 0.23718 Eigenvalues --- 0.23742 0.24147 0.24499 0.24735 0.24972 Eigenvalues --- 0.24997 0.25101 0.25756 0.26201 0.26571 Eigenvalues --- 0.28305 0.29192 0.29564 0.30188 0.30974 Eigenvalues --- 0.33055 0.33789 0.34122 0.34442 0.34709 Eigenvalues --- 0.34714 0.34881 0.34999 0.35334 0.35521 Eigenvalues --- 0.35532 0.35568 0.35597 0.35602 0.35639 Eigenvalues --- 0.35935 0.36056 0.36276 0.36493 0.36881 Eigenvalues --- 0.38469 0.40310 0.40555 0.42349 0.42922 Eigenvalues --- 0.43354 0.43604 0.45683 0.45969 0.46128 Eigenvalues --- 0.47229 0.47371 0.47749 0.47820 0.48055 Eigenvalues --- 0.48519 0.49078 0.49857 0.51087 0.52086 Eigenvalues --- 0.52517 0.53385 0.53961 0.55526 0.59884 Eigenvalues --- 0.63632 0.67176 1.29333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.07458035D-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= 2.40709270D-03 Quartic linear search produced a step of -0.86985. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 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1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 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D83 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D84 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D87 -3.11724 0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 -0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D91 0.00674 -0.00000 -0.00000 0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 -0.00000 0.00000 -0.00000 -3.13159 D93 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D94 0.00229 -0.00000 -0.00000 0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13450 -0.00000 -0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D100 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 -0.00000 -0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.537702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927005 6.670886 2 9 0 -1.997751 10.815101 2.821756 3 9 0 2.359734 9.388035 -0.061919 4 8 0 1.085624 8.421231 4.461230 5 7 0 1.126780 11.192979 5.092105 6 7 0 2.133687 10.914641 5.950874 7 7 0 2.715836 12.606087 4.574900 8 7 0 -0.490485 7.381937 6.489620 9 7 0 3.766032 4.254094 11.994215 10 6 0 3.058717 11.785210 5.601499 11 6 0 1.495596 12.200621 4.282500 12 6 0 -0.102804 10.427992 5.112373 13 6 0 -0.055574 9.191725 4.175586 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363224 7.113833 3.443055 16 6 0 -1.475576 7.878472 5.801367 17 6 0 -2.192679 7.231300 8.033131 18 6 0 -0.873238 7.015043 7.765429 19 6 0 2.984004 4.723219 11.281816 20 6 0 0.122011 6.432874 8.683171 21 6 0 -0.114159 6.374104 10.060769 22 6 0 0.817830 5.812374 10.915237 23 6 0 2.013698 5.303875 10.399544 24 6 0 2.264846 5.364921 9.026426 25 6 0 1.323784 5.925821 8.179838 26 6 0 0.065313 9.651161 2.725981 27 6 0 1.174694 9.300933 1.960736 28 6 0 1.276524 9.742007 0.653129 29 6 0 0.310458 10.530607 0.055141 30 6 0 -0.801522 10.887490 0.807242 31 6 0 -0.900504 10.445497 2.113010 32 1 0 4.012351 11.835272 6.107980 33 1 0 0.851223 12.602846 3.514220 34 1 0 0.925571 7.985645 5.320492 35 1 0 -2.207848 8.969396 4.137416 36 1 0 -2.742838 7.006190 8.933916 37 1 0 -1.027347 6.785474 10.475278 38 1 0 0.628391 5.772782 11.981486 39 1 0 3.192735 4.971122 8.628307 40 1 0 1.513379 5.968253 7.114587 41 1 0 1.952437 8.686502 2.392886 42 1 0 0.429437 10.854616 -0.971497 43 1 0 -1.592424 11.502734 0.395406 44 1 0 -0.928562 11.082705 4.834576 45 1 0 -0.245199 10.104482 6.142789 46 1 0 -0.478100 6.499645 3.616346 47 1 0 -2.251522 6.506140 3.627328 48 1 0 -1.372653 7.422604 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476909 3.880718 5.598389 2.842936 0.000000 6 N 5.963137 5.183634 6.207680 3.087809 1.352338 7 N 7.660962 5.338449 5.655329 4.492608 2.188486 8 N 2.551573 5.245159 7.420973 2.771031 4.369512 9 N 9.342946 12.664991 13.178975 9.016400 10.136710 10 C 7.242506 5.851149 6.189453 4.063208 2.083890 11 C 6.630864 4.031986 5.247033 3.805760 1.344183 12 C 4.116111 2.997933 5.823994 2.421454 1.448273 13 C 4.044527 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699054 3.806314 5.596182 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273321 17 C 1.718774 6.327722 9.534454 4.992162 5.946709 18 C 2.540405 6.335998 8.794917 4.090505 5.348073 19 C 8.188604 11.554286 12.281309 7.987461 9.144376 20 C 3.985330 7.619284 9.498261 4.765175 6.046810 21 C 4.700653 8.699062 10.847706 6.081533 7.032006 22 C 6.073184 9.922661 11.647350 6.966495 7.934433 23 C 6.759169 10.192556 11.235760 6.770731 7.977285 24 C 6.291675 9.293660 9.939439 5.618950 7.123225 25 C 4.977412 7.977889 8.999260 4.484622 6.108671 26 C 5.271430 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672500 29 C 7.832708 3.614266 2.349193 4.946107 5.145495 30 C 6.919363 2.344028 3.605184 4.795351 4.708687 31 C 5.605983 1.357526 4.059273 3.681915 3.680166 32 H 8.027222 6.925413 6.840158 4.788861 3.125870 33 H 6.817621 3.433976 5.039780 4.293912 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221744 35 H 2.845342 2.276341 6.218720 3.354444 4.120133 36 H 2.454349 7.240266 10.612938 6.055111 6.874784 37 H 4.424468 8.703791 11.370055 6.580966 7.283194 38 H 6.770437 10.780643 12.692958 7.986087 8.780120 39 H 7.115401 9.737005 9.783815 5.805833 7.448785 40 H 4.918651 7.365349 7.994589 3.638733 5.615840 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864409 4.503506 2.589255 5.988862 6.112941 43 H 7.354136 2.554271 4.505625 5.761816 5.435899 44 H 4.186260 2.294825 6.136812 3.358537 2.074346 45 H 3.532792 3.821738 6.767376 2.726181 2.042325 46 H 4.196412 4.643692 5.470441 2.617547 5.175025 47 H 3.436245 4.390955 6.571114 3.936942 5.960282 48 H 4.593223 3.475724 4.882338 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140536 11.220737 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903778 0.000000 11 C 2.200994 1.318668 5.660001 11.303659 2.087024 12 C 2.437581 3.602458 3.365346 10.022208 3.475125 13 C 3.303475 4.415657 2.969720 10.005790 4.296300 14 C 4.612445 5.899013 2.477097 10.046992 5.730593 15 C 5.741401 6.934310 3.180427 10.373510 6.784851 16 C 4.718841 6.436031 1.300248 8.886053 5.988519 17 C 6.051466 8.058611 2.302734 7.749850 7.363972 18 C 5.247959 7.370258 1.381593 6.857718 6.549607 19 C 8.214359 10.353466 6.488914 1.157220 9.063295 20 C 5.621256 7.855849 2.467293 5.384142 6.838745 21 C 6.523843 8.771616 3.729672 4.825820 7.696252 22 C 7.239441 9.484557 4.874557 3.504900 8.302539 23 C 7.161407 9.367058 5.086922 2.591465 8.131482 24 C 6.346307 8.511989 4.253891 3.506461 7.319867 25 C 5.523817 7.717470 2.875532 4.827910 6.632516 26 C 4.034165 4.378968 4.429815 11.345651 4.667251 27 C 4.409639 4.486982 5.192895 11.526331 4.793363 28 C 5.493259 5.065062 6.538874 12.842705 5.642451 29 C 6.183147 5.524642 7.208200 13.923975 6.315777 30 C 5.922258 5.433289 6.683941 13.784515 6.220309 31 C 4.914836 4.879238 5.358006 12.559787 5.444246 32 H 2.098004 2.150684 6.344554 9.601182 1.080948 33 H 3.229866 2.145189 6.157197 12.251860 3.146155 34 H 3.230471 5.010932 1.933013 8.156671 4.366459 35 H 5.091319 6.136739 3.316960 10.938492 6.148906 36 H 6.924956 8.953043 3.344975 7.700964 8.222047 37 H 6.892923 9.094252 4.065644 5.629524 8.089932 38 H 8.066778 10.291210 5.831111 3.485881 9.097253 39 H 6.604214 8.657380 4.894090 3.488859 7.457300 40 H 5.119157 7.208103 2.530723 5.641237 6.206005 41 H 4.201992 4.550506 4.944997 10.729440 4.595764 42 H 7.129325 6.249622 8.280943 14.926803 7.140265 43 H 6.715130 6.103004 7.438728 14.689731 6.986866 44 H 3.263699 3.958504 4.077593 10.951235 4.120688 45 H 2.520375 4.181391 2.755487 9.195444 3.746158 46 H 5.635924 6.957634 3.005710 9.656285 6.662364 47 H 6.638057 7.923502 3.472893 10.549287 7.743679 48 H 6.092834 6.951967 4.187347 11.338542 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481719 17 C 7.236350 4.808040 4.826090 3.916754 4.665897 18 C 6.680747 4.390956 4.277089 3.673236 4.351180 19 C 10.349750 8.951807 8.927771 8.921265 9.276832 20 C 7.383735 5.363031 5.287827 4.937675 5.488938 21 C 8.362296 6.396933 6.525167 6.143800 6.775065 22 C 9.233756 7.471594 7.589845 7.341022 7.892040 23 C 9.233188 7.660961 7.624626 7.539663 7.941807 24 C 8.356037 6.823508 6.599956 6.600225 6.884447 25 C 7.388632 5.631522 5.348159 5.240418 5.573913 26 C 3.311829 2.515273 1.525467 2.537206 2.998824 27 C 3.728506 3.582608 2.535950 3.621158 3.663564 28 C 4.389204 4.717837 3.805916 4.764106 4.653950 29 C 4.697240 5.075127 4.347947 5.118542 5.094459 30 C 4.367893 4.385602 3.844190 4.417132 4.637187 31 C 3.678104 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222116 6.633791 7.634829 33 H 1.080397 2.862560 3.591021 4.876494 5.919299 34 H 4.378170 2.658181 1.930824 2.489940 3.086002 35 H 4.917048 2.740301 2.164064 1.091867 2.153751 36 H 8.159785 5.769115 5.885546 4.952577 5.662550 37 H 8.604624 6.548547 6.813260 6.306126 7.047893 38 H 10.066953 8.330086 8.549214 8.270339 8.869597 39 H 8.604183 7.280096 6.942026 7.076631 7.227365 40 H 6.845688 5.148804 4.635743 4.618395 4.802848 41 H 4.016015 3.827848 2.732284 3.865169 3.817034 42 H 5.527469 6.121990 5.430737 6.168616 6.057670 43 H 5.013224 5.061997 4.689608 5.088482 5.348191 44 H 2.725998 1.089814 2.184532 2.816712 4.228145 45 H 3.299219 1.089354 2.176918 2.735604 4.181211 46 H 6.069626 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764202 10.295906 6.771166 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575929 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216844 7.963501 12.729696 9.095426 31 C 4.530375 6.859199 6.612004 11.484811 7.766189 32 H 6.772564 7.962736 7.060504 8.854794 7.138085 33 H 5.741493 7.651105 7.229805 11.268222 8.081977 34 H 2.451170 4.201301 3.186770 7.100561 3.790042 35 H 2.120158 4.265889 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686132 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786973 6.927986 42 H 7.639253 10.054215 9.631882 13.937845 10.623508 43 H 6.509480 8.771562 8.658743 13.616881 9.865587 44 H 3.391315 5.163532 5.013864 9.864995 6.126688 45 H 2.566226 3.952372 3.545705 8.111433 4.479853 46 H 2.769555 4.794068 4.199602 8.596586 5.102676 47 H 2.685485 4.465470 4.391187 9.443555 5.585747 48 H 3.436835 5.699225 5.407532 10.257524 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075598 9.032091 7.931292 6.723575 27 C 8.708502 9.616677 9.375173 8.161163 7.077488 28 C 10.088630 10.998330 10.734666 9.499882 8.439009 29 C 10.842943 11.851617 11.714368 10.535079 9.393700 30 C 10.318473 11.425877 11.450523 10.366116 9.137301 31 C 8.964455 10.094439 10.178187 9.144780 7.885515 32 H 7.904238 8.342061 8.066677 7.310030 6.814881 33 H 9.087711 10.044236 10.101189 9.207079 8.159288 34 H 5.113544 6.002990 5.845741 4.732420 3.546451 35 H 6.797440 8.066001 8.394745 7.543186 6.170653 36 H 2.929041 4.246079 5.260283 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271302 9.065231 8.692094 7.425251 6.442468 42 H 11.919789 12.917798 12.752301 11.552659 10.432632 43 H 11.041166 12.200670 12.309051 11.271458 10.010175 44 H 7.081473 8.234118 8.545211 7.775764 6.546548 45 H 5.411419 6.506034 6.802088 6.089263 4.906372 46 H 6.455912 7.444836 7.324663 6.170925 4.939790 47 H 6.780480 7.938252 8.093235 7.130934 5.817640 48 H 7.837402 8.942075 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638028 5.628037 6.451504 7.214084 7.222845 33 H 3.154587 3.663410 4.068307 4.068393 3.605793 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308901 8.320945 9.602676 10.028797 9.212818 37 H 8.334127 9.147346 10.513017 11.153250 10.504687 38 H 10.051032 10.637750 12.021085 12.844286 12.372091 39 H 8.156039 8.202210 9.488766 10.616712 10.588983 40 H 5.909363 6.146840 7.486505 8.491046 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913692 4.968197 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319653 3.649655 4.729933 5.436236 5.220043 47 H 4.008903 4.725183 5.635938 5.959916 5.408476 48 H 2.672601 3.194831 3.928988 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482855 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996796 4.958496 0.000000 35 H 2.825994 7.126516 4.790432 3.490809 0.000000 36 H 7.857976 8.771460 8.579798 5.241506 5.210259 37 H 9.129041 8.364945 9.264295 5.641465 6.806731 38 H 11.025362 9.094121 10.880902 7.025235 8.932638 39 H 9.443118 7.358014 9.480495 5.016874 8.082116 40 H 7.133605 6.456007 7.577527 2.763000 5.631868 41 H 3.363282 5.287714 4.219930 3.180649 4.520109 42 H 3.383830 7.994870 4.832790 6.932983 6.050646 43 H 2.132291 8.009843 4.112013 6.554897 4.560612 44 H 2.795308 5.157570 2.687341 3.642210 2.566842 45 H 4.096930 4.596039 3.788580 2.556627 3.026868 46 H 4.243606 7.405491 6.247126 2.661315 3.059937 47 H 4.431359 8.590075 6.841757 3.892256 2.515895 48 H 3.072645 7.889570 5.747167 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821456 10.108616 7.363618 5.465905 42 H 11.090127 12.235555 13.915617 11.593427 9.509796 43 H 9.718462 11.143413 13.114938 11.547309 9.242504 44 H 6.059220 7.091789 9.038678 8.290291 6.108940 45 H 4.860864 5.513440 7.322374 6.659472 4.598410 46 H 5.801911 6.886822 8.469251 6.397746 4.060302 47 H 5.352692 6.962115 8.866999 7.550232 5.159920 48 H 6.692474 8.111261 9.929699 8.104845 5.718836 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967132 4.508144 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490947 6.390438 6.053682 4.763553 4.408175 47 H 4.893986 6.873571 5.987126 4.914531 4.827105 48 H 3.557200 5.135108 4.549720 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780687120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000007 -0.000010 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000005 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2735 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2621 2506. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 0.000000223 -0.000000040 2 9 0.000000221 0.000000724 0.000000394 3 9 0.000000078 0.000000647 0.000000136 4 8 -0.000000003 0.000000093 -0.000000055 5 7 0.000000328 -0.000000122 0.000000396 6 7 0.000000273 -0.000000240 0.000000399 7 7 0.000000528 -0.000000178 0.000000633 8 7 -0.000000068 -0.000000072 -0.000000217 9 7 -0.000000426 -0.000001507 -0.000000653 10 6 0.000000425 -0.000000317 0.000000513 11 6 0.000000417 0.000000098 0.000000585 12 6 0.000000199 0.000000136 0.000000319 13 6 0.000000125 0.000000200 0.000000114 14 6 -0.000000054 0.000000399 -0.000000018 15 6 -0.000000179 0.000000502 -0.000000229 16 6 -0.000000169 0.000000155 -0.000000165 17 6 -0.000000150 -0.000000106 -0.000000199 18 6 -0.000000249 -0.000000233 -0.000000129 19 6 -0.000000573 -0.000001161 -0.000000769 20 6 -0.000000231 -0.000000479 -0.000000386 21 6 -0.000000222 -0.000000689 -0.000000264 22 6 -0.000000267 -0.000000931 -0.000000435 23 6 -0.000000315 -0.000001028 -0.000000497 24 6 -0.000000343 -0.000000843 -0.000000460 25 6 -0.000000266 -0.000000567 -0.000000417 26 6 0.000000115 0.000000497 0.000000194 27 6 0.000000045 0.000000487 0.000000150 28 6 0.000000133 0.000000657 0.000000154 29 6 0.000000200 0.000000872 0.000000352 30 6 0.000000231 0.000000890 0.000000380 31 6 0.000000291 0.000000650 0.000000273 32 1 0.000000392 -0.000000551 0.000000518 33 1 0.000000478 0.000000230 0.000000654 34 1 -0.000000072 -0.000000052 -0.000000096 35 1 0.000000054 0.000000489 0.000000101 36 1 -0.000000177 -0.000000170 -0.000000237 37 1 -0.000000175 -0.000000639 -0.000000267 38 1 -0.000000305 -0.000001066 -0.000000466 39 1 -0.000000432 -0.000000859 -0.000000600 40 1 -0.000000296 -0.000000427 -0.000000429 41 1 0.000000008 0.000000294 0.000000018 42 1 0.000000246 0.000001021 0.000000367 43 1 0.000000334 0.000001041 0.000000484 44 1 0.000000335 0.000000253 0.000000423 45 1 0.000000165 -0.000000037 0.000000252 46 1 -0.000000254 0.000000397 -0.000000314 47 1 -0.000000248 0.000000618 -0.000000310 48 1 -0.000000159 0.000000703 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000446 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 0.000000030 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 99 DE= -4.09D-12 DEPred=-6.54D-11 R= 6.26D-02 Trust test= 6.26D-02 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00266 0.00279 0.00308 0.00367 0.00784 Eigenvalues --- 0.00838 0.01005 0.01075 0.01470 0.01657 Eigenvalues --- 0.01827 0.01915 0.01975 0.02103 0.02124 Eigenvalues --- 0.02176 0.02190 0.02197 0.02218 0.02228 Eigenvalues --- 0.02237 0.02242 0.02254 0.02263 0.02270 Eigenvalues --- 0.02274 0.02299 0.02301 0.02343 0.02423 Eigenvalues --- 0.02516 0.02716 0.03163 0.03305 0.04424 Eigenvalues --- 0.04804 0.04938 0.05133 0.05417 0.05524 Eigenvalues --- 0.05605 0.05943 0.06645 0.06854 0.06974 Eigenvalues --- 0.07327 0.08475 0.08671 0.09531 0.12454 Eigenvalues --- 0.14651 0.15260 0.15513 0.15863 0.15937 Eigenvalues --- 0.15983 0.15999 0.16002 0.16004 0.16009 Eigenvalues --- 0.16019 0.16056 0.16099 0.17341 0.18071 Eigenvalues --- 0.18651 0.19090 0.20151 0.21918 0.22081 Eigenvalues --- 0.22642 0.22848 0.23065 0.23407 0.23569 Eigenvalues --- 0.23738 0.24152 0.24541 0.24762 0.24961 Eigenvalues --- 0.24994 0.25099 0.25769 0.26184 0.26800 Eigenvalues --- 0.28391 0.29106 0.29534 0.30117 0.31002 Eigenvalues --- 0.33111 0.33904 0.34193 0.34493 0.34684 Eigenvalues --- 0.34732 0.34975 0.35045 0.35368 0.35500 Eigenvalues --- 0.35531 0.35571 0.35594 0.35605 0.35632 Eigenvalues --- 0.35966 0.36068 0.36290 0.36542 0.36711 Eigenvalues --- 0.38374 0.40207 0.40786 0.42683 0.43259 Eigenvalues --- 0.43318 0.43780 0.45819 0.46119 0.46193 Eigenvalues --- 0.47178 0.47304 0.47694 0.47777 0.48050 Eigenvalues --- 0.48509 0.49017 0.50702 0.51124 0.51820 Eigenvalues --- 0.52614 0.53625 0.54010 0.55632 0.59988 Eigenvalues --- 0.63979 0.67087 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.08660440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83615 0.16385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 0.00000 -0.00000 0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 -0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 -0.00000 0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 -0.00000 -0.00000 0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14052 A41 2.15916 0.00000 -0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 0.00000 2.09770 A53 2.07762 -0.00000 -0.00000 0.00000 -0.00000 2.07762 A54 2.08984 0.00000 -0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 0.00000 0.00000 -0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 -0.00000 0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 -0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 -0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 -0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 -0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 0.00000 -0.00000 0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 -0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85315 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.645633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927010 6.670889 2 9 0 -1.997754 10.815097 2.821752 3 9 0 2.359737 9.388036 -0.061917 4 8 0 1.085624 8.421234 4.461231 5 7 0 1.126778 11.192981 5.092106 6 7 0 2.133681 10.914645 5.950880 7 7 0 2.715838 12.606085 4.574903 8 7 0 -0.490484 7.381938 6.489620 9 7 0 3.766032 4.254087 11.994211 10 6 0 3.058713 11.785212 5.601507 11 6 0 1.495599 12.200619 4.282499 12 6 0 -0.102807 10.427995 5.112371 13 6 0 -0.055574 9.191727 4.175586 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363222 7.113832 3.443056 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192677 7.231305 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984004 4.723213 11.281814 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114156 6.374106 10.060769 22 6 0 0.817833 5.812375 10.915237 23 6 0 2.013698 5.303872 10.399542 24 6 0 2.264845 5.364917 9.026424 25 6 0 1.323784 5.925818 8.179837 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174695 9.300934 1.960737 28 6 0 1.276525 9.742007 0.653129 29 6 0 0.310458 10.530605 0.055140 30 6 0 -0.801524 10.887486 0.807239 31 6 0 -0.900506 10.445495 2.113007 32 1 0 4.012345 11.835275 6.107992 33 1 0 0.851229 12.602842 3.514214 34 1 0 0.925571 7.985648 5.320492 35 1 0 -2.207848 8.969396 4.137416 36 1 0 -2.742836 7.006197 8.933919 37 1 0 -1.027343 6.785479 10.475280 38 1 0 0.628395 5.772783 11.981486 39 1 0 3.192732 4.971114 8.628304 40 1 0 1.513377 5.968248 7.114585 41 1 0 1.952438 8.686505 2.392887 42 1 0 0.429438 10.854613 -0.971499 43 1 0 -1.592426 11.502728 0.395402 44 1 0 -0.928563 11.082708 4.834570 45 1 0 -0.245206 10.104486 6.142787 46 1 0 -0.478097 6.499646 3.616348 47 1 0 -2.251520 6.506139 3.627331 48 1 0 -1.372652 7.422603 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476905 3.880722 5.598390 2.842934 0.000000 6 N 5.963129 5.183638 6.207686 3.087810 1.352338 7 N 7.660957 5.338456 5.655329 4.492604 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369512 9 N 9.342946 12.664995 13.178973 9.016401 10.136714 10 C 7.242499 5.851155 6.189458 4.063207 2.083890 11 C 6.630862 4.031993 5.247029 3.805755 1.344183 12 C 4.116108 2.997934 5.823993 2.421454 1.448273 13 C 4.044526 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699056 3.806312 5.596183 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273319 17 C 1.718774 6.327722 9.534454 4.992161 5.946705 18 C 2.540405 6.335999 8.794917 4.090505 5.348071 19 C 8.188604 11.554289 12.281307 7.987462 9.144378 20 C 3.985330 7.619286 9.498261 4.765175 6.046810 21 C 4.700654 8.699065 10.847705 6.081532 7.032005 22 C 6.073185 9.922664 11.647349 6.966494 7.934433 23 C 6.759169 10.192559 11.235759 6.770732 7.977287 24 C 6.291675 9.293663 9.939439 5.618952 7.123228 25 C 4.977412 7.977891 8.999260 4.484624 6.108674 26 C 5.271430 2.370688 3.620220 2.358994 3.017030 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589227 4.071283 1.345338 4.035162 4.672501 29 C 7.832708 3.614266 2.349193 4.946107 5.145498 30 C 6.919363 2.344028 3.605184 4.795351 4.708690 31 C 5.605983 1.357526 4.059273 3.681915 3.680169 32 H 8.027213 6.925418 6.840166 4.788861 3.125870 33 H 6.817621 3.433983 5.039771 4.293905 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221742 35 H 2.845341 2.276341 6.218721 3.354444 4.120133 36 H 2.454349 7.240266 10.612939 6.055111 6.874780 37 H 4.424469 8.703793 11.370054 6.580965 7.283191 38 H 6.770437 10.780646 12.692957 7.986086 8.780119 39 H 7.115401 9.737008 9.783814 5.805835 7.448791 40 H 4.918651 7.365352 7.994590 3.638736 5.615844 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112943 43 H 7.354136 2.554271 4.505625 5.761816 5.435903 44 H 4.186261 2.294825 6.136808 3.358537 2.074346 45 H 3.532786 3.821736 6.767376 2.726183 2.042325 46 H 4.196414 4.643690 5.470442 2.617547 5.175024 47 H 3.436248 4.390954 6.571116 3.936942 5.960281 48 H 4.593225 3.475722 4.882341 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421710 0.000000 9 N 9.140539 11.220736 7.629017 0.000000 10 C 1.317434 1.358423 5.724890 9.903778 0.000000 11 C 2.200994 1.318668 5.660000 11.303660 2.087024 12 C 2.437581 3.602458 3.365349 10.022214 3.475125 13 C 3.303476 4.415656 2.969721 10.005792 4.296301 14 C 4.612444 5.899012 2.477097 10.046992 5.730593 15 C 5.741401 6.934309 3.180425 10.373507 6.784851 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051458 8.058607 2.302734 7.749850 7.363965 18 C 5.247954 7.370254 1.381593 6.857718 6.549602 19 C 8.214361 10.353465 6.488913 1.157220 9.063293 20 C 5.621253 7.855846 2.467293 5.384142 6.838741 21 C 6.523837 8.771611 3.729672 4.825820 7.696245 22 C 7.239437 9.484554 4.874557 3.504900 8.302533 23 C 7.161408 9.367056 5.086922 2.591465 8.131480 24 C 6.346310 8.511989 4.253891 3.506460 7.319868 25 C 5.523819 7.717470 2.875532 4.827909 6.632516 26 C 4.034169 4.378969 4.429816 11.345653 4.667255 27 C 4.409644 4.486982 5.192895 11.526331 4.793367 28 C 5.493265 5.065064 6.538875 12.842705 5.642457 29 C 6.183153 5.524647 7.208201 13.923976 6.315784 30 C 5.922264 5.433296 6.683942 13.784517 6.220317 31 C 4.914841 4.879243 5.358007 12.559789 5.444252 32 H 2.098004 2.150684 6.344550 9.601180 1.080948 33 H 3.229866 2.145189 6.157197 12.251862 3.146155 34 H 3.230470 5.010927 1.933013 8.156672 4.366457 35 H 5.091318 6.136741 3.316960 10.938492 6.148906 36 H 6.924947 8.953037 3.344976 7.700965 8.222038 37 H 6.892915 9.094246 4.065644 5.629524 8.089922 38 H 8.066773 10.291205 5.831111 3.485881 9.097245 39 H 6.604221 8.657382 4.894090 3.488859 7.457304 40 H 5.119162 7.208105 2.530723 5.641237 6.206008 41 H 4.201996 4.550502 4.944997 10.729440 4.595766 42 H 7.129332 6.249627 8.280944 14.926803 7.140273 43 H 6.715136 6.103012 7.438729 14.689733 6.986874 44 H 3.263699 3.958505 4.077598 10.951244 4.120688 45 H 2.520374 4.181392 2.755490 9.195454 3.746158 46 H 5.635924 6.957632 3.005709 9.656281 6.662363 47 H 6.638057 7.923502 3.472891 10.549282 7.743678 48 H 6.092837 6.951968 4.187346 11.338539 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976453 2.526698 1.506845 2.481719 17 C 7.236347 4.808039 4.826089 3.916754 4.665898 18 C 6.680746 4.390958 4.277090 3.673236 4.351179 19 C 10.349751 8.951813 8.927773 8.921265 9.276829 20 C 7.383734 5.363035 5.287828 4.937675 5.488937 21 C 8.362295 6.396936 6.525167 6.143800 6.775064 22 C 9.233755 7.471598 7.589846 7.341022 7.892039 23 C 9.233188 7.660967 7.624628 7.539663 7.941804 24 C 8.356039 6.823514 6.599959 6.600225 6.884444 25 C 7.388633 5.631528 5.348161 5.240418 5.573910 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728503 3.582608 2.535950 3.621159 3.663565 28 C 4.389202 4.717836 3.805916 4.764107 4.653951 29 C 4.697241 5.075126 4.347948 5.118542 5.094460 30 C 4.367897 4.385602 3.844191 4.417132 4.637187 31 C 3.678108 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633790 7.634830 33 H 1.080397 2.862560 3.591018 4.876494 5.919298 34 H 4.378166 2.658182 1.930824 2.489939 3.086001 35 H 4.917050 2.740301 2.164063 1.091867 2.153751 36 H 8.159783 5.769114 5.885546 4.952577 5.662551 37 H 8.604621 6.548548 6.813260 6.306127 7.047893 38 H 10.066951 8.330089 8.549214 8.270339 8.869596 39 H 8.604186 7.280104 6.942029 7.076631 7.227361 40 H 6.845690 5.148811 4.635746 4.618395 4.802844 41 H 4.016009 3.827847 2.732284 3.865170 3.817036 42 H 5.527470 6.121990 5.430737 6.168616 6.057670 43 H 5.013230 5.061997 4.689609 5.088483 5.348190 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181211 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295907 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988852 8.556218 12.919437 9.553524 30 C 5.869398 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859200 6.612005 11.484813 7.766190 32 H 6.772560 7.962726 7.060497 8.854791 7.138078 33 H 5.741494 7.651105 7.229806 11.268224 8.081978 34 H 2.451169 4.201301 3.186769 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786972 6.927985 42 H 7.639254 10.054216 9.631883 13.937845 10.623508 43 H 6.509481 8.771562 8.658744 13.616882 9.865588 44 H 3.391318 5.163535 5.013869 9.865003 6.126694 45 H 2.566225 3.952370 3.545707 8.111442 4.479858 46 H 2.769555 4.794070 4.199601 8.596582 5.102674 47 H 2.685485 4.465471 4.391186 9.443550 5.585745 48 H 3.436835 5.699225 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075598 9.032092 7.931294 6.723577 27 C 8.708501 9.616677 9.375173 8.161164 7.077489 28 C 10.088630 10.998330 10.734666 9.499883 8.439009 29 C 10.842943 11.851617 11.714369 10.535080 9.393700 30 C 10.318474 11.425878 11.450525 10.366118 9.137303 31 C 8.964456 10.094441 10.178189 9.144783 7.885516 32 H 7.904228 8.342052 8.066673 7.310030 6.814880 33 H 9.087712 10.044237 10.101190 9.207080 8.159289 34 H 5.113544 6.002990 5.845742 4.732422 3.546453 35 H 6.797440 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271301 9.065230 8.692094 7.425251 6.442468 42 H 11.919790 12.917798 12.752301 11.552660 10.432633 43 H 11.041167 12.200672 12.309053 11.271460 10.010177 44 H 7.081479 8.234125 8.545219 7.775772 6.546556 45 H 5.411423 6.506039 6.802096 6.089272 4.906381 46 H 6.455911 7.444834 7.324660 6.170921 4.939786 47 H 6.780479 7.938250 8.093231 7.130929 5.817636 48 H 7.837401 8.942074 8.944595 7.837215 6.554283 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628043 6.451512 7.214094 7.222854 33 H 3.154584 3.663402 4.068299 4.068390 3.605795 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334127 9.147346 10.513016 11.153251 10.504689 38 H 10.051033 10.637749 12.021085 12.844286 12.372092 39 H 8.156041 8.202211 9.488766 10.616712 10.588985 40 H 5.909365 6.146841 7.486506 8.491047 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034061 45 H 3.460707 4.489027 5.708187 6.127789 5.421315 46 H 3.319653 3.649656 4.729934 5.436235 5.220042 47 H 4.008904 4.725184 5.635940 5.959917 5.408476 48 H 2.672601 3.194833 3.928990 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996794 4.958492 0.000000 35 H 2.825994 7.126516 4.790435 3.490808 0.000000 36 H 7.857976 8.771449 8.579798 5.241505 5.210259 37 H 9.129042 8.364932 9.264296 5.641464 6.806732 38 H 11.025363 9.094111 10.880903 7.025234 8.932639 39 H 9.443120 7.358018 9.480496 5.016877 8.082116 40 H 7.133607 6.456010 7.577529 2.763004 5.631868 41 H 3.363282 5.287718 4.219920 3.180649 4.520110 42 H 3.383830 7.994880 4.832787 6.932983 6.050647 43 H 2.132291 8.009852 4.112018 6.554897 4.560613 44 H 2.795306 5.157570 2.687342 3.642212 2.566843 45 H 4.096929 4.596039 3.788581 2.556631 3.026865 46 H 4.243605 7.405491 6.247123 2.661315 3.059937 47 H 4.431359 8.590074 6.841757 3.892255 2.515895 48 H 3.072644 7.889573 5.747165 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821455 10.108615 7.363619 5.465906 42 H 11.090127 12.235555 13.915617 11.593428 9.509797 43 H 9.718462 11.143415 13.114940 11.547311 9.242505 44 H 6.059223 7.091794 9.038685 8.290299 6.108947 45 H 4.860861 5.513442 7.322379 6.659484 4.598420 46 H 5.801913 6.886822 8.469249 6.397742 4.060298 47 H 5.352693 6.962115 8.866997 7.550226 5.159915 48 H 6.692474 8.111261 9.929697 8.104842 5.718834 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490948 6.390438 6.053681 4.763554 4.408175 47 H 4.893988 6.873572 5.987126 4.914533 4.827103 48 H 3.557203 5.135109 4.549719 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779850562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2363 79. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000000149 -0.000000097 2 9 0.000000244 0.000000727 0.000000406 3 9 0.000000067 0.000000630 0.000000115 4 8 -0.000000062 0.000000051 0.000000006 5 7 0.000000230 -0.000000003 0.000000411 6 7 0.000000428 -0.000000386 0.000000334 7 7 0.000000442 -0.000000121 0.000000720 8 7 0.000000005 -0.000000048 -0.000000266 9 7 -0.000000416 -0.000001473 -0.000000643 10 6 0.000000421 -0.000000369 0.000000456 11 6 0.000000465 0.000000128 0.000000593 12 6 0.000000165 0.000000064 0.000000304 13 6 0.000000150 0.000000284 0.000000085 14 6 -0.000000026 0.000000358 0.000000046 15 6 -0.000000168 0.000000533 -0.000000213 16 6 -0.000000337 0.000000291 -0.000000230 17 6 -0.000000180 -0.000000099 -0.000000252 18 6 -0.000000295 -0.000000282 0.000000023 19 6 -0.000000622 -0.000001159 -0.000000811 20 6 -0.000000216 -0.000000490 -0.000000376 21 6 -0.000000238 -0.000000722 -0.000000275 22 6 -0.000000155 -0.000001007 -0.000000487 23 6 -0.000000330 -0.000001012 -0.000000465 24 6 -0.000000376 -0.000000797 -0.000000377 25 6 -0.000000223 -0.000000579 -0.000000417 26 6 0.000000084 0.000000487 0.000000186 27 6 0.000000029 0.000000451 0.000000144 28 6 0.000000133 0.000000647 0.000000197 29 6 0.000000199 0.000000889 0.000000321 30 6 0.000000261 0.000000902 0.000000400 31 6 0.000000311 0.000000637 0.000000311 32 1 0.000000396 -0.000000563 0.000000489 33 1 0.000000457 0.000000261 0.000000676 34 1 -0.000000035 -0.000000033 -0.000000138 35 1 0.000000051 0.000000500 0.000000089 36 1 -0.000000141 -0.000000194 -0.000000238 37 1 -0.000000207 -0.000000643 -0.000000280 38 1 -0.000000315 -0.000001083 -0.000000475 39 1 -0.000000423 -0.000000824 -0.000000595 40 1 -0.000000302 -0.000000390 -0.000000446 41 1 -0.000000004 0.000000284 0.000000008 42 1 0.000000247 0.000001025 0.000000374 43 1 0.000000339 0.000001061 0.000000490 44 1 0.000000320 0.000000257 0.000000433 45 1 0.000000211 -0.000000036 0.000000266 46 1 -0.000000264 0.000000393 -0.000000326 47 1 -0.000000256 0.000000605 -0.000000315 48 1 -0.000000148 0.000000698 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001473 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000063 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 70 100 DE= 0.00D+00 DEPred=-2.65D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00301 0.00382 0.00505 0.00786 Eigenvalues --- 0.00926 0.01014 0.01056 0.01524 0.01663 Eigenvalues --- 0.01828 0.01936 0.02046 0.02110 0.02126 Eigenvalues --- 0.02176 0.02191 0.02201 0.02219 0.02229 Eigenvalues --- 0.02237 0.02243 0.02261 0.02264 0.02273 Eigenvalues --- 0.02286 0.02299 0.02311 0.02346 0.02429 Eigenvalues --- 0.02516 0.02756 0.03155 0.03312 0.04428 Eigenvalues --- 0.04841 0.05009 0.05137 0.05414 0.05527 Eigenvalues --- 0.05610 0.05932 0.06649 0.06786 0.07098 Eigenvalues --- 0.07304 0.08472 0.08685 0.09535 0.12475 Eigenvalues --- 0.14580 0.15437 0.15559 0.15863 0.15942 Eigenvalues --- 0.15983 0.15999 0.16002 0.16004 0.16009 Eigenvalues --- 0.16019 0.16055 0.16114 0.17387 0.18178 Eigenvalues --- 0.18881 0.19106 0.20150 0.21929 0.22077 Eigenvalues --- 0.22712 0.22915 0.23014 0.23436 0.23552 Eigenvalues --- 0.23724 0.24156 0.24497 0.24756 0.24963 Eigenvalues --- 0.24996 0.25109 0.25763 0.26140 0.26723 Eigenvalues --- 0.28230 0.29167 0.29540 0.30140 0.31053 Eigenvalues --- 0.33118 0.33816 0.34204 0.34494 0.34693 Eigenvalues --- 0.34736 0.34975 0.35018 0.35271 0.35507 Eigenvalues --- 0.35531 0.35566 0.35585 0.35607 0.35636 Eigenvalues --- 0.35956 0.36055 0.36221 0.36504 0.36628 Eigenvalues --- 0.38359 0.40258 0.40798 0.42678 0.43273 Eigenvalues --- 0.43313 0.43795 0.45790 0.46033 0.46122 Eigenvalues --- 0.47253 0.47304 0.47641 0.47708 0.48016 Eigenvalues --- 0.48526 0.49053 0.50465 0.51079 0.51766 Eigenvalues --- 0.52600 0.53424 0.53986 0.55648 0.59967 Eigenvalues --- 0.64128 0.67212 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-8.80296414D-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= 2.48495675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 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0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.020283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976564 7.926992 6.670880 2 9 0 -1.997741 10.815114 2.821770 3 9 0 2.359721 9.388028 -0.061928 4 8 0 1.085624 8.421219 4.461224 5 7 0 1.126791 11.192972 5.092101 6 7 0 2.133714 10.914623 5.950848 7 7 0 2.715835 12.606090 4.574889 8 7 0 -0.490486 7.381936 6.489620 9 7 0 3.766031 4.254118 11.994230 10 6 0 3.058735 11.785199 5.601470 11 6 0 1.495591 12.200627 4.282506 12 6 0 -0.102792 10.427983 5.112379 13 6 0 -0.055570 9.191720 4.175586 14 6 0 -1.349484 8.336415 4.371341 15 6 0 -1.363229 7.113834 3.443051 16 6 0 -1.475577 7.878468 5.801365 17 6 0 -2.192685 7.231287 8.033125 18 6 0 -0.873242 7.015037 7.765427 19 6 0 2.984002 4.723237 11.281828 20 6 0 0.122007 6.432872 8.683172 21 6 0 -0.114176 6.374084 10.060768 22 6 0 0.817815 5.812360 10.915239 23 6 0 2.013695 5.303886 10.399553 24 6 0 2.264856 5.364951 9.026438 25 6 0 1.323793 5.925843 8.179847 26 6 0 0.065314 9.651160 2.725983 27 6 0 1.174689 9.300928 1.960732 28 6 0 1.276516 9.742005 0.653126 29 6 0 0.310454 10.530615 0.055145 30 6 0 -0.801521 10.887502 0.807251 31 6 0 -0.900500 10.445505 2.113018 32 1 0 4.012378 11.835255 6.107935 33 1 0 0.851203 12.602862 3.514243 34 1 0 0.925573 7.985634 5.320486 35 1 0 -2.207845 8.969400 4.137418 36 1 0 -2.742846 7.006173 8.933907 37 1 0 -1.027375 6.785435 10.475273 38 1 0 0.628365 5.772754 11.981485 39 1 0 3.192755 4.971170 8.628323 40 1 0 1.513398 5.968289 7.114597 41 1 0 1.952430 8.686490 2.392876 42 1 0 0.429431 10.854627 -0.971492 43 1 0 -1.592420 11.502753 0.395422 44 1 0 -0.928552 11.082696 4.834594 45 1 0 -0.245176 10.104467 6.142795 46 1 0 -0.478107 6.499643 3.616341 47 1 0 -2.251530 6.506145 3.627323 48 1 0 -1.372657 7.422609 2.396452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910702 0.000000 3 F 8.714428 5.416620 0.000000 4 O 4.650614 4.233874 4.797598 0.000000 5 N 5.476923 3.880706 5.598389 2.842941 0.000000 6 N 5.963164 5.183624 6.207661 3.087805 1.352338 7 N 7.660975 5.338429 5.655335 4.492623 2.188486 8 N 2.551573 5.245156 7.420975 2.771033 4.369513 9 N 9.342946 12.664982 13.178986 9.016401 10.136698 10 C 7.242530 5.851133 6.189437 4.063212 2.083890 11 C 6.630871 4.031968 5.247050 3.805777 1.344183 12 C 4.116120 2.997932 5.823996 2.421454 1.448273 13 C 4.044531 2.870584 4.881464 1.406267 2.498597 14 C 2.846558 2.994221 5.875199 2.438241 3.848551 15 C 3.699047 3.806320 5.596177 2.956824 5.055584 16 C 1.735330 4.215985 7.167042 2.941141 4.273326 17 C 1.718774 6.327720 9.534455 4.992167 5.946721 18 C 2.540405 6.335995 8.794921 4.090509 5.348079 19 C 8.188604 11.554277 12.281319 7.987462 9.144366 20 C 3.985330 7.619279 9.498267 4.765178 6.046811 21 C 4.700652 8.699061 10.847718 6.081543 7.032021 22 C 6.073184 9.922658 11.647363 6.966504 7.934442 23 C 6.759169 10.192549 11.235770 6.770733 7.977278 24 C 6.291676 9.293649 9.939444 5.618945 7.123203 25 C 4.977414 7.977879 8.999262 4.484616 6.108652 26 C 5.271431 2.370688 3.620220 2.358994 3.017024 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672497 29 C 7.832706 3.614266 2.349193 4.946107 5.145489 30 C 6.919362 2.344028 3.605184 4.795351 4.708677 31 C 5.605984 1.357526 4.059273 3.681915 3.680156 32 H 8.027250 6.925396 6.840132 4.788861 3.125870 33 H 6.817618 3.433955 5.039820 4.293934 2.133865 34 H 4.129609 4.774443 5.744029 0.976566 3.221748 35 H 2.845342 2.276342 6.218715 3.354444 4.120133 36 H 2.454348 7.240265 10.612939 6.055116 6.874798 37 H 4.424466 8.703794 11.370070 6.580983 7.283223 38 H 6.770435 10.780641 12.692975 7.986099 8.780137 39 H 7.115403 9.736991 9.783815 5.805821 7.448751 40 H 4.918654 7.365336 7.994585 3.638715 5.615805 41 H 6.570626 4.507643 2.585363 2.258270 3.774911 42 H 8.864406 4.503506 2.589255 5.988862 6.112934 43 H 7.354135 2.554271 4.505625 5.761816 5.435888 44 H 4.186259 2.294825 6.136821 3.358537 2.074345 45 H 3.532811 3.821742 6.767375 2.726176 2.042326 46 H 4.196405 4.643697 5.470439 2.617544 5.175027 47 H 3.436235 4.390961 6.571108 3.936940 5.960283 48 H 4.593218 3.475733 4.882330 3.362090 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421719 0.000000 9 N 9.140527 11.220738 7.629017 0.000000 10 C 1.317434 1.358423 5.724903 9.903778 0.000000 11 C 2.200994 1.318668 5.660004 11.303654 2.087024 12 C 2.437582 3.602458 3.365338 10.022188 3.475126 13 C 3.303470 4.415660 2.969718 10.005785 4.296298 14 C 4.612446 5.899015 2.477098 10.046993 5.730595 15 C 5.741398 6.934313 3.180431 10.373521 6.784850 16 C 4.718852 6.436039 1.300248 8.886053 5.988531 17 C 6.051493 8.058628 2.302734 7.749851 7.363999 18 C 5.247976 7.370271 1.381593 6.857718 6.549626 19 C 8.214353 10.353469 6.488914 1.157220 9.063298 20 C 5.621267 7.855861 2.467294 5.384142 6.838761 21 C 6.523874 8.771643 3.729674 4.825819 7.696289 22 C 7.239464 9.484581 4.874558 3.504900 8.302570 23 C 7.161406 9.367064 5.086923 2.591465 8.131489 24 C 6.346283 8.511978 4.253890 3.506461 7.319852 25 C 5.523796 7.717461 2.875531 4.827909 6.632503 26 C 4.034151 4.378964 4.429815 11.345650 4.667239 27 C 4.409622 4.486987 5.192896 11.526336 4.793351 28 C 5.493240 5.065061 6.538876 12.842711 5.642434 29 C 6.183127 5.524631 7.208201 13.923978 6.315755 30 C 5.922240 5.433271 6.683940 13.784513 6.220287 31 C 4.914821 4.879223 5.358005 12.559782 5.444228 32 H 2.098004 2.150684 6.344567 9.601187 1.080948 33 H 3.229866 2.145189 6.157197 12.251854 3.146155 34 H 3.230470 5.010945 1.933016 8.156671 4.366466 35 H 5.091322 6.136736 3.316960 10.938491 6.148906 36 H 6.924988 8.953061 3.344976 7.700965 8.222078 37 H 6.892973 9.094293 4.065647 5.629523 8.089986 38 H 8.066813 10.291243 5.831113 3.485880 9.097296 39 H 6.604171 8.657355 4.894089 3.488859 7.457264 40 H 5.119113 7.208077 2.530720 5.641237 6.205970 41 H 4.201977 4.550521 4.944999 10.729449 4.595758 42 H 7.129304 6.249609 8.280944 14.926807 7.140241 43 H 6.715113 6.102980 7.438727 14.689726 6.986842 44 H 3.263701 3.958502 4.077578 10.951209 4.120688 45 H 2.520380 4.181392 2.755475 9.195415 3.746161 46 H 5.635919 6.957642 3.005716 9.656299 6.662364 47 H 6.638057 7.923505 3.472899 10.549303 7.743680 48 H 6.092826 6.951966 4.187351 11.338553 6.995825 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386894 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895167 3.919048 2.562067 1.535127 0.000000 16 C 5.460388 2.976452 2.526699 1.506845 2.481719 17 C 7.236357 4.808043 4.826092 3.916754 4.665895 18 C 6.680753 4.390952 4.277090 3.673236 4.351182 19 C 10.349746 8.951789 8.927767 8.921266 9.276842 20 C 7.383738 5.363022 5.287826 4.937676 5.488944 21 C 8.362312 6.396935 6.525172 6.143802 6.775067 22 C 9.233768 7.471590 7.589848 7.341024 7.892045 23 C 9.233186 7.660945 7.624623 7.539664 7.941816 24 C 8.356023 6.823482 6.599947 6.600225 6.884461 25 C 7.388619 5.631497 5.348149 5.240418 5.573925 26 C 3.311832 2.515274 1.525466 2.537206 2.998824 27 C 3.728521 3.582610 2.535950 3.621156 3.663561 28 C 4.389215 4.717838 3.805916 4.764104 4.653947 29 C 4.697240 5.075128 4.347947 5.118540 5.094459 30 C 4.367884 4.385602 3.844190 4.417131 4.637190 31 C 3.678094 3.103677 2.557356 3.122478 3.617062 32 H 3.130480 4.461634 5.222112 6.633793 7.634826 33 H 1.080397 2.862560 3.591031 4.876496 5.919308 34 H 4.378183 2.658178 1.930824 2.489941 3.086002 35 H 4.917044 2.740304 2.164064 1.091867 2.153751 36 H 8.159794 5.769120 5.885549 4.952576 5.662547 37 H 8.604651 6.548559 6.813271 6.306130 7.047892 38 H 10.066972 8.330088 8.549220 8.270341 8.869600 39 H 8.604158 7.280062 6.942012 7.076631 7.227382 40 H 6.845662 5.148768 4.635726 4.618394 4.802864 41 H 4.016038 3.827850 2.732284 3.865166 3.817028 42 H 5.527468 6.121992 5.430737 6.168614 6.057669 43 H 5.013209 5.061997 4.689608 5.088482 5.348195 44 H 2.725994 1.089814 2.184532 2.816708 4.228143 45 H 3.299217 1.089354 2.176917 2.735608 4.181213 46 H 6.069636 4.220290 2.781829 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883324 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933513 3.763056 2.452704 2.418696 25 C 4.160096 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295905 6.771167 27 C 4.878296 7.245453 6.566111 10.540954 7.384110 28 C 6.127900 8.532495 7.914711 11.877410 8.761558 29 C 6.575928 8.988851 8.556219 12.919440 9.553526 30 C 5.869396 8.216843 7.963501 12.729694 9.095425 31 C 4.530375 6.859199 6.612003 11.484807 7.766187 32 H 6.772578 7.962769 7.060529 8.854803 7.138107 33 H 5.741493 7.651103 7.229805 11.268217 8.081976 34 H 2.451174 4.201308 3.186775 7.100561 3.790046 35 H 2.120158 4.265889 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742411 2.723919 4.581957 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183640 5.870720 4.631880 2.673226 3.401334 40 H 3.782504 4.021680 2.686133 4.591149 2.147611 41 H 4.901217 7.149266 6.296228 9.786981 6.927992 42 H 7.639252 10.054214 9.631883 13.937849 10.623510 43 H 6.509479 8.771560 8.658741 13.616877 9.865585 44 H 3.391307 5.163525 5.013851 9.864970 6.126671 45 H 2.566230 3.952379 3.545699 8.111405 4.479838 46 H 2.769555 4.794065 4.199604 8.596599 5.102683 47 H 2.685485 4.465466 4.391190 9.443569 5.585754 48 H 3.436834 5.699222 5.407534 10.257533 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035578 9.075602 9.032090 7.931287 6.723570 27 C 8.708511 9.616686 9.375178 8.161163 7.077486 28 C 10.088639 10.998340 10.734672 9.499883 8.439008 29 C 10.842949 11.851623 11.714371 10.535078 9.393698 30 C 10.318476 11.425880 11.450522 10.366112 9.137296 31 C 8.964458 10.094440 10.178184 9.144774 7.885508 32 H 7.904285 8.342102 8.066691 7.310016 6.814870 33 H 9.087718 10.044241 10.101185 9.207066 8.159276 34 H 5.113555 6.002999 5.845742 4.732414 3.546444 35 H 6.797440 8.066001 8.394744 7.543184 6.170652 36 H 2.929037 4.246077 5.260284 5.270603 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065244 8.692102 7.425253 6.442467 42 H 11.919796 12.917804 12.752305 11.552659 10.432631 43 H 11.041167 12.200670 12.309048 11.271452 10.010170 44 H 7.081464 8.234105 8.545188 7.775733 6.546519 45 H 5.411417 6.506024 6.802063 6.089226 4.906337 46 H 6.455915 7.444842 7.324675 6.170941 4.939805 47 H 6.780481 7.938257 8.093248 7.130954 5.817659 48 H 7.837405 8.942080 8.944606 7.837229 6.554296 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638013 5.628018 6.451479 7.214056 7.222819 33 H 3.154603 3.663442 4.068339 4.068412 3.605795 34 H 3.200854 3.616628 4.999225 5.880401 5.636752 35 H 2.761195 4.036014 4.987784 5.044222 4.092294 36 H 7.308902 8.320947 9.602677 10.028796 9.212817 37 H 8.334137 9.147360 10.513030 11.153260 10.504694 38 H 10.051039 10.637762 12.021098 12.844295 12.372095 39 H 8.156030 8.202205 9.488763 10.616707 10.588975 40 H 5.909351 6.146831 7.486499 8.491040 8.327072 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735563 3.982136 4.913700 4.968205 4.034070 45 H 3.460708 4.489025 5.708187 6.127790 5.421318 46 H 3.319655 3.649654 4.729933 5.436238 5.220048 47 H 4.008903 4.725179 5.635934 5.959914 5.408477 48 H 2.672600 3.194825 3.928983 4.239609 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482834 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996802 4.958512 0.000000 35 H 2.825992 7.126517 4.790425 3.490810 0.000000 36 H 7.857975 8.771500 8.579795 5.241513 5.210259 37 H 9.129048 8.365012 9.264310 5.641481 6.806733 38 H 11.025365 9.094177 10.880912 7.025247 8.932639 39 H 9.443108 7.357976 9.480475 5.016862 8.082114 40 H 7.133594 6.455971 7.577507 2.762980 5.631866 41 H 3.363282 5.287701 4.219969 3.180650 4.520105 42 H 3.383830 7.994838 4.832808 6.932984 6.050642 43 H 2.132291 8.009815 4.112004 6.554897 4.560610 44 H 2.795312 5.157571 2.687333 3.642206 2.566840 45 H 4.096933 4.596043 3.788577 2.556618 3.026877 46 H 4.243610 7.405489 6.247142 2.661315 3.059937 47 H 4.431361 8.590075 6.841761 3.892258 2.515895 48 H 3.072649 7.889560 5.747176 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821473 10.108632 7.363614 5.465896 42 H 11.090126 12.235564 13.915626 11.593424 9.509791 43 H 9.718459 11.143418 13.114940 11.547301 9.242496 44 H 6.059214 7.091789 9.038669 8.290254 6.108903 45 H 4.860873 5.513453 7.322371 6.659426 4.598364 46 H 5.801907 6.886821 8.469255 6.397767 4.060323 47 H 5.352686 6.962109 8.867000 7.550258 5.159947 48 H 6.692470 8.111261 9.929702 8.104860 5.718851 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472566 5.967141 4.508150 0.000000 45 H 4.571873 7.185466 6.066512 1.770685 0.000000 46 H 3.490942 6.390441 6.053688 4.763551 4.408172 47 H 4.893980 6.873569 5.987129 4.914528 4.827108 48 H 3.557191 5.135107 4.549725 4.420181 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780373767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000000 -0.000009 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3137 1520. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000226 0.000000271 -0.000000050 2 9 0.000000258 0.000000690 0.000000363 3 9 0.000000083 0.000000651 0.000000138 4 8 0.000000044 0.000000091 -0.000000125 5 7 0.000000477 -0.000000207 0.000000561 6 7 0.000000074 -0.000000125 0.000000270 7 7 0.000000640 -0.000000082 0.000000671 8 7 -0.000000227 -0.000000076 -0.000000075 9 7 -0.000000493 -0.000001482 -0.000000720 10 6 0.000000409 -0.000000387 0.000000529 11 6 0.000000315 -0.000000080 0.000000568 12 6 0.000000313 0.000000222 0.000000337 13 6 -0.000000000 0.000000250 0.000000127 14 6 -0.000000082 0.000000376 -0.000000094 15 6 -0.000000178 0.000000498 -0.000000247 16 6 0.000000190 0.000000034 0.000000086 17 6 -0.000000087 -0.000000127 -0.000000166 18 6 -0.000000055 -0.000000149 -0.000000493 19 6 -0.000000344 -0.000001277 -0.000000556 20 6 -0.000000245 -0.000000488 -0.000000343 21 6 -0.000000232 -0.000000641 -0.000000359 22 6 -0.000000408 -0.000000871 -0.000000393 23 6 -0.000000332 -0.000001020 -0.000000560 24 6 -0.000000328 -0.000000832 -0.000000599 25 6 -0.000000371 -0.000000540 -0.000000439 26 6 0.000000159 0.000000469 0.000000209 27 6 0.000000093 0.000000490 0.000000098 28 6 0.000000122 0.000000663 0.000000189 29 6 0.000000212 0.000000849 0.000000341 30 6 0.000000237 0.000000886 0.000000362 31 6 0.000000170 0.000000718 0.000000338 32 1 0.000000410 -0.000000535 0.000000529 33 1 0.000000462 0.000000254 0.000000597 34 1 -0.000000109 -0.000000079 0.000000004 35 1 0.000000046 0.000000528 0.000000096 36 1 -0.000000207 -0.000000181 -0.000000220 37 1 -0.000000161 -0.000000650 -0.000000264 38 1 -0.000000292 -0.000001074 -0.000000425 39 1 -0.000000416 -0.000000880 -0.000000598 40 1 -0.000000300 -0.000000437 -0.000000387 41 1 0.000000019 0.000000301 0.000000017 42 1 0.000000244 0.000001026 0.000000368 43 1 0.000000332 0.000001039 0.000000485 44 1 0.000000313 0.000000232 0.000000392 45 1 0.000000155 -0.000000030 0.000000230 46 1 -0.000000262 0.000000396 -0.000000315 47 1 -0.000000260 0.000000615 -0.000000307 48 1 -0.000000162 0.000000702 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000057 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 101 DE= 1.18D-11 DEPred=-2.02D-11 R=-5.85D-01 Trust test=-5.85D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 Eigenvalues --- 0.00254 0.00295 0.00363 0.00386 0.00782 Eigenvalues --- 0.00836 0.01010 0.01093 0.01508 0.01661 Eigenvalues --- 0.01828 0.01923 0.02003 0.02103 0.02124 Eigenvalues --- 0.02176 0.02191 0.02205 0.02219 0.02229 Eigenvalues --- 0.02237 0.02244 0.02258 0.02263 0.02273 Eigenvalues --- 0.02276 0.02299 0.02304 0.02345 0.02430 Eigenvalues --- 0.02514 0.02710 0.03158 0.03317 0.04442 Eigenvalues --- 0.04840 0.04959 0.05123 0.05444 0.05533 Eigenvalues --- 0.05611 0.05964 0.06673 0.06977 0.07191 Eigenvalues --- 0.07291 0.08474 0.08683 0.09530 0.12504 Eigenvalues --- 0.14694 0.15317 0.15679 0.15876 0.15936 Eigenvalues --- 0.15980 0.15999 0.16003 0.16004 0.16007 Eigenvalues --- 0.16018 0.16054 0.16117 0.17323 0.18078 Eigenvalues --- 0.18937 0.19103 0.20187 0.21939 0.22150 Eigenvalues --- 0.22742 0.22886 0.23048 0.23432 0.23491 Eigenvalues --- 0.23720 0.24166 0.24456 0.24759 0.24964 Eigenvalues --- 0.24990 0.25080 0.25763 0.26201 0.26737 Eigenvalues --- 0.28178 0.29133 0.29581 0.30138 0.30919 Eigenvalues --- 0.33118 0.33844 0.34159 0.34499 0.34695 Eigenvalues --- 0.34730 0.34961 0.35039 0.35354 0.35500 Eigenvalues --- 0.35530 0.35573 0.35592 0.35608 0.35629 Eigenvalues --- 0.35970 0.36070 0.36224 0.36497 0.36809 Eigenvalues --- 0.38353 0.40612 0.40687 0.42682 0.43014 Eigenvalues --- 0.43342 0.43792 0.45819 0.46103 0.46169 Eigenvalues --- 0.47312 0.47352 0.47672 0.47774 0.48053 Eigenvalues --- 0.48539 0.49158 0.50858 0.51011 0.51788 Eigenvalues --- 0.52638 0.53511 0.54030 0.55807 0.60038 Eigenvalues --- 0.64253 0.67150 1.29825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.97977348D-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= 2.54214138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 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-3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 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 0.000036 0.000004 NO Predicted change in Energy=-2.570558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927018 6.670892 2 9 0 -1.997759 10.815090 2.821745 3 9 0 2.359745 9.388045 -0.061912 4 8 0 1.085624 8.421239 4.461233 5 7 0 1.126772 11.192982 5.092109 6 7 0 2.133667 10.914652 5.950893 7 7 0 2.715834 12.606086 4.574912 8 7 0 -0.490484 7.381934 6.489618 9 7 0 3.766033 4.254078 11.994205 10 6 0 3.058701 11.785218 5.601523 11 6 0 1.495598 12.200617 4.282500 12 6 0 -0.102814 10.427997 5.112369 13 6 0 -0.055576 9.191727 4.175585 14 6 0 -1.349484 8.336413 4.371340 15 6 0 -1.363218 7.113828 3.443055 16 6 0 -1.475575 7.878472 5.801366 17 6 0 -2.192673 7.231314 8.033136 18 6 0 -0.873234 7.015047 7.765429 19 6 0 2.984005 4.723206 11.281808 20 6 0 0.122015 6.432875 8.683169 21 6 0 -0.114143 6.374127 10.060770 22 6 0 0.817846 5.812393 10.915237 23 6 0 2.013700 5.303867 10.399538 24 6 0 2.264835 5.364891 9.026417 25 6 0 1.323775 5.925795 8.179831 26 6 0 0.065312 9.651161 2.725979 27 6 0 1.174698 9.300938 1.960739 28 6 0 1.276529 9.742011 0.653131 29 6 0 0.310461 10.530605 0.055139 30 6 0 -0.801524 10.887483 0.807235 31 6 0 -0.900507 10.445491 2.113004 32 1 0 4.012328 11.835285 6.108017 33 1 0 0.851234 12.602835 3.514208 34 1 0 0.925570 7.985650 5.320493 35 1 0 -2.207850 8.969390 4.137413 36 1 0 -2.742830 7.006210 8.933923 37 1 0 -1.027320 6.785518 10.475283 38 1 0 0.628417 5.772818 11.981488 39 1 0 3.192713 4.971070 8.628293 40 1 0 1.513359 5.968210 7.114577 41 1 0 1.952442 8.686512 2.392892 42 1 0 0.429443 10.854614 -0.971499 43 1 0 -1.592427 11.502721 0.395396 44 1 0 -0.928569 11.082709 4.834564 45 1 0 -0.245217 10.104489 6.142785 46 1 0 -0.478093 6.499644 3.616349 47 1 0 -2.251515 6.506133 3.627329 48 1 0 -1.372648 7.422599 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797597 0.000000 5 N 5.476894 3.880727 5.598388 2.842931 0.000000 6 N 5.963113 5.183643 6.207694 3.087813 1.352337 7 N 7.660946 5.338465 5.655327 4.492600 2.188486 8 N 2.551573 5.245162 7.420972 2.771031 4.369511 9 N 9.342946 12.664999 13.178968 9.016401 10.136717 10 C 7.242484 5.851162 6.189465 4.063207 2.083890 11 C 6.630853 4.032001 5.247021 3.805749 1.344183 12 C 4.116099 2.997935 5.823992 2.421454 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875205 2.438242 3.848549 15 C 3.699062 3.806311 5.596187 2.956829 5.055583 16 C 1.735330 4.215987 7.167044 2.941138 4.273316 17 C 1.718774 6.327720 9.534453 4.992158 5.946694 18 C 2.540405 6.336000 8.794915 4.090503 5.348066 19 C 8.188603 11.554293 12.281303 7.987461 9.144380 20 C 3.985330 7.619287 9.498258 4.765173 6.046807 21 C 4.700654 8.699061 10.847696 6.081523 7.031987 22 C 6.073185 9.922661 11.647340 6.966487 7.934418 23 C 6.759169 10.192562 11.235755 6.770731 7.977288 24 C 6.291674 9.293671 9.939441 5.618959 7.123244 25 C 4.977411 7.977899 8.999263 4.484632 6.108690 26 C 5.271428 2.370688 3.620220 2.358993 3.017031 27 C 6.426981 3.619180 2.345856 2.652221 3.658907 28 C 7.589227 4.071283 1.345338 4.035161 4.672501 29 C 7.832708 3.614266 2.349193 4.946106 5.145500 30 C 6.919363 2.344028 3.605184 4.795350 4.708693 31 C 5.605981 1.357526 4.059273 3.681915 3.680173 32 H 8.027195 6.925426 6.840178 4.788863 3.125869 33 H 6.817616 3.433991 5.039753 4.293896 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221741 35 H 2.845340 2.276341 6.218723 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055107 6.874767 37 H 4.424470 8.703784 11.370041 6.580951 7.283160 38 H 6.770438 10.780640 12.692944 7.986076 8.780096 39 H 7.115400 9.737020 9.783821 5.805849 7.448819 40 H 4.918649 7.365365 7.994600 3.638756 5.615877 41 H 6.570626 4.507643 2.585363 2.258270 3.774903 42 H 8.864410 4.503506 2.589255 5.988862 6.112945 43 H 7.354136 2.554271 4.505625 5.761816 5.435908 44 H 4.186255 2.294827 6.136805 3.358537 2.074346 45 H 3.532773 3.821736 6.767376 2.726184 2.042325 46 H 4.196420 4.643690 5.470446 2.617550 5.175024 47 H 3.436257 4.390953 6.571121 3.936943 5.960281 48 H 4.593230 3.475720 4.882346 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421708 0.000000 9 N 9.140541 11.220734 7.629017 0.000000 10 C 1.317434 1.358422 5.724887 9.903776 0.000000 11 C 2.200994 1.318668 5.659999 11.303661 2.087024 12 C 2.437581 3.602458 3.365352 10.022221 3.475125 13 C 3.303479 4.415656 2.969721 10.005793 4.296303 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741404 6.934310 3.180423 10.373502 6.784854 16 C 4.718832 6.436026 1.300248 8.886053 5.988511 17 C 6.051441 8.058594 2.302734 7.749850 7.363947 18 C 5.247944 7.370246 1.381593 6.857718 6.549591 19 C 8.214361 10.353461 6.488913 1.157220 9.063290 20 C 5.621246 7.855839 2.467293 5.384142 6.838732 21 C 6.523811 8.771586 3.729670 4.825820 7.696216 22 C 7.239415 9.484531 4.874555 3.504900 8.302507 23 C 7.161406 9.367052 5.086922 2.591465 8.131475 24 C 6.346329 8.512003 4.253892 3.506461 7.319885 25 C 5.523838 7.717484 2.875534 4.827909 6.632532 26 C 4.034175 4.378972 4.429816 11.345653 4.667262 27 C 4.409651 4.486981 5.192894 11.526329 4.793373 28 C 5.493273 5.065065 6.538874 12.842702 5.642465 29 C 6.183161 5.524652 7.208201 13.923974 6.315794 30 C 5.922272 5.433304 6.683943 13.784518 6.220327 31 C 4.914847 4.879251 5.358008 12.559790 5.444260 32 H 2.098004 2.150684 6.344546 9.601176 1.080948 33 H 3.229865 2.145189 6.157197 12.251863 3.146155 34 H 3.230473 5.010924 1.933011 8.156672 4.366457 35 H 5.091318 6.136743 3.316961 10.938492 6.148907 36 H 6.924927 8.953022 3.344976 7.700964 8.222018 37 H 6.892873 9.094207 4.065641 5.629524 8.089877 38 H 8.066741 10.291172 5.831109 3.485881 9.097208 39 H 6.604257 8.657411 4.894092 3.488859 7.457339 40 H 5.119202 7.208137 2.530726 5.641237 6.206045 41 H 4.202002 4.550498 4.944995 10.729436 4.595770 42 H 7.129340 6.249633 8.280944 14.926801 7.140283 43 H 6.715143 6.103022 7.438730 14.689734 6.986885 44 H 3.263697 3.958505 4.077604 10.951253 4.120687 45 H 2.520372 4.181391 2.755495 9.195463 3.746156 46 H 5.635928 6.957632 3.005705 9.656274 6.662366 47 H 6.638058 7.923502 3.472889 10.549277 7.743680 48 H 6.092841 6.951971 4.187344 11.338534 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562068 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481720 17 C 7.236338 4.808032 4.826086 3.916754 4.665902 18 C 6.680741 4.390956 4.277088 3.673236 4.351179 19 C 10.349751 8.951819 8.927774 8.921264 9.276824 20 C 7.383730 5.363036 5.287828 4.937675 5.488935 21 C 8.362276 6.396926 6.525160 6.143798 6.775065 22 C 9.233739 7.471591 7.589840 7.341020 7.892038 23 C 9.233187 7.660972 7.624628 7.539662 7.941800 24 C 8.356053 6.823530 6.599966 6.600226 6.884437 25 C 7.388647 5.631545 5.348169 5.240419 5.573903 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728497 3.582606 2.535950 3.621160 3.663568 28 C 4.389197 4.717835 3.805916 4.764109 4.653955 29 C 4.697241 5.075126 4.347948 5.118544 5.094462 30 C 4.367901 4.385602 3.844191 4.417133 4.637188 31 C 3.678112 3.103678 2.557357 3.122479 3.617059 32 H 3.130481 4.461633 5.222120 6.633790 7.634833 33 H 1.080397 2.862560 3.591014 4.876494 5.919295 34 H 4.378162 2.658184 1.930825 2.489938 3.086000 35 H 4.917052 2.740301 2.164064 1.091867 2.153751 36 H 8.159772 5.769106 5.885542 4.952577 5.662556 37 H 8.604591 6.548528 6.813247 6.306123 7.047897 38 H 10.066927 8.330077 8.549205 8.270336 8.869597 39 H 8.604212 7.280128 6.942042 7.076633 7.227352 40 H 6.845720 5.148839 4.635763 4.618398 4.802834 41 H 4.016001 3.827846 2.732284 3.865171 3.817039 42 H 5.527470 6.121989 5.430737 6.168618 6.057673 43 H 5.013236 5.061998 4.689609 5.088484 5.348191 44 H 2.726000 1.089814 2.184532 2.816716 4.228148 45 H 3.299219 1.089354 2.176918 2.735601 4.181210 46 H 6.069622 4.220292 2.781830 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764201 10.295907 6.771166 27 C 4.878296 7.245450 6.566107 10.540947 7.384104 28 C 6.127902 8.532493 7.914708 11.877401 8.761552 29 C 6.575930 8.988851 8.556217 12.919435 9.553523 30 C 5.869398 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612005 11.484814 7.766191 32 H 6.772554 7.962706 7.060484 8.854786 7.138066 33 H 5.741493 7.651100 7.229803 11.268224 8.081976 34 H 2.451167 4.201297 3.186767 7.100562 3.790040 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782506 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786969 6.927982 42 H 7.639255 10.054216 9.631882 13.937843 10.623507 43 H 6.509482 8.771562 8.658744 13.616884 9.865589 44 H 3.391321 5.163533 5.013871 9.865012 6.126699 45 H 2.566223 3.952360 3.545706 8.111451 4.479862 46 H 2.769556 4.794073 4.199601 8.596576 5.102671 47 H 2.685486 4.465477 4.391187 9.443545 5.585743 48 H 3.436835 5.699229 5.407531 10.257516 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035566 9.075592 9.032092 7.931300 6.723584 27 C 8.708493 9.616669 9.375171 8.161169 7.077494 28 C 10.088622 10.998322 10.734663 9.499886 8.439014 29 C 10.842936 11.851611 11.714367 10.535084 9.393705 30 C 10.318469 11.425874 11.450525 10.366124 9.137309 31 C 8.964451 10.094436 10.178190 9.144789 7.885523 32 H 7.904194 8.342020 8.066665 7.310047 6.814896 33 H 9.087697 10.044224 10.101190 9.207092 8.159301 34 H 5.113535 6.002983 5.845741 4.732429 3.546461 35 H 6.797438 8.066000 8.394745 7.543188 6.170655 36 H 2.929046 4.246082 5.260283 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271292 9.065221 8.692090 7.425255 6.442473 42 H 11.919783 12.917791 12.752299 11.552664 10.432638 43 H 11.041163 12.200668 12.309054 11.271466 10.010184 44 H 7.081474 8.234122 8.545226 7.775789 6.546573 45 H 5.411413 6.506034 6.802104 6.089292 4.906401 46 H 6.455911 7.444832 7.324655 6.170912 4.939777 47 H 6.780483 7.938252 8.093227 7.130919 5.817625 48 H 7.837401 8.942073 8.944591 7.837208 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638041 5.628052 6.451524 7.214106 7.222866 33 H 3.154577 3.663388 4.068285 4.068381 3.605793 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036021 4.987791 5.044229 4.092300 36 H 7.308898 8.320944 9.602676 10.028796 9.212818 37 H 8.334115 9.147333 10.513004 11.153239 10.504678 38 H 10.051023 10.637738 12.021074 12.844276 12.372084 39 H 8.156052 8.202221 9.488775 10.616721 10.588995 40 H 5.909379 6.146854 7.486518 8.491059 8.327094 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982124 4.913686 4.968191 4.034059 45 H 3.460707 4.489026 5.708187 6.127788 5.421314 46 H 3.319654 3.649659 4.729937 5.436238 5.220044 47 H 4.008905 4.725187 5.635944 5.959919 5.408477 48 H 2.672602 3.194836 3.928994 4.239613 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482871 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996795 4.958486 0.000000 35 H 2.825996 7.126517 4.790438 3.490808 0.000000 36 H 7.857974 8.771424 8.579792 5.241502 5.210258 37 H 9.129031 8.364880 9.264271 5.641451 6.806728 38 H 11.025356 9.094065 10.880883 7.025225 8.932636 39 H 9.443132 7.358057 9.480518 5.016889 8.082119 40 H 7.133620 6.456050 7.577553 2.763024 5.631872 41 H 3.363282 5.287726 4.219904 3.180648 4.520111 42 H 3.383830 7.994894 4.832778 6.932983 6.050650 43 H 2.132291 8.009864 4.112021 6.554897 4.560615 44 H 2.795305 5.157569 2.687345 3.642214 2.566845 45 H 4.096929 4.596037 3.788582 2.556635 3.026862 46 H 4.243606 7.405495 6.247118 2.661313 3.059937 47 H 4.431359 8.590076 6.841755 3.892254 2.515895 48 H 3.072644 7.889579 5.747162 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743692 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821441 10.108602 7.363628 5.465920 42 H 11.090127 12.235543 13.915606 11.593436 9.509808 43 H 9.718462 11.143406 13.114933 11.547321 9.242517 44 H 6.059219 7.091778 9.038676 8.290324 6.108974 45 H 4.860850 5.513420 7.322367 6.659512 4.598453 46 H 5.801917 6.886825 8.469250 6.397729 4.060284 47 H 5.352701 6.962125 8.867002 7.550211 5.159897 48 H 6.692478 8.111263 9.929697 8.104833 5.718825 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967126 4.508141 0.000000 45 H 4.571877 7.185463 6.066507 1.770685 0.000000 46 H 3.490952 6.390441 6.053682 4.763556 4.408176 47 H 4.893991 6.873575 5.987126 4.914534 4.827102 48 H 3.557206 5.135112 4.549719 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780540088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000008 0.000014 -0.000018 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2020 75. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000191 -0.000000082 2 9 0.000000343 0.000000673 0.000000371 3 9 0.000000137 0.000000623 0.000000067 4 8 -0.000000024 -0.000000023 0.000000116 5 7 0.000000242 0.000000337 0.000000307 6 7 0.000000532 -0.000000489 0.000000454 7 7 0.000000270 -0.000000112 0.000000524 8 7 -0.000000219 -0.000000045 -0.000000215 9 7 -0.000000525 -0.000001427 -0.000000752 10 6 0.000000305 -0.000000448 0.000000633 11 6 0.000000503 -0.000000037 0.000000564 12 6 0.000000249 -0.000000070 0.000000262 13 6 0.000000056 0.000000360 0.000000102 14 6 0.000000044 0.000000368 0.000000021 15 6 -0.000000202 0.000000633 -0.000000154 16 6 -0.000000079 0.000000193 -0.000000171 17 6 -0.000000224 -0.000000089 -0.000000194 18 6 -0.000000123 -0.000000264 -0.000000167 19 6 -0.000000363 -0.000001307 -0.000000560 20 6 -0.000000268 -0.000000491 -0.000000251 21 6 -0.000000261 -0.000000673 -0.000000415 22 6 -0.000000232 -0.000000984 -0.000000480 23 6 -0.000000401 -0.000000978 -0.000000492 24 6 -0.000000418 -0.000000760 -0.000000527 25 6 -0.000000243 -0.000000587 -0.000000444 26 6 0.000000061 0.000000486 0.000000132 27 6 0.000000147 0.000000414 0.000000060 28 6 0.000000017 0.000000656 0.000000349 29 6 0.000000226 0.000000906 0.000000224 30 6 0.000000319 0.000000864 0.000000403 31 6 0.000000130 0.000000687 0.000000382 32 1 0.000000434 -0.000000534 0.000000502 33 1 0.000000545 0.000000270 0.000000713 34 1 -0.000000035 -0.000000029 -0.000000177 35 1 0.000000016 0.000000543 0.000000044 36 1 -0.000000116 -0.000000208 -0.000000212 37 1 -0.000000191 -0.000000650 -0.000000272 38 1 -0.000000302 -0.000001106 -0.000000424 39 1 -0.000000385 -0.000000835 -0.000000574 40 1 -0.000000298 -0.000000368 -0.000000425 41 1 -0.000000031 0.000000317 0.000000006 42 1 0.000000242 0.000001018 0.000000388 43 1 0.000000316 0.000001054 0.000000506 44 1 0.000000251 0.000000282 0.000000386 45 1 0.000000196 -0.000000019 0.000000301 46 1 -0.000000229 0.000000385 -0.000000327 47 1 -0.000000244 0.000000595 -0.000000311 48 1 -0.000000132 0.000000680 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000047 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 102 DE= -2.09D-11 DEPred=-2.57D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00241 0.00295 0.00325 0.00393 0.00786 Eigenvalues --- 0.00848 0.00998 0.01049 0.01521 0.01661 Eigenvalues --- 0.01828 0.01922 0.02003 0.02103 0.02124 Eigenvalues --- 0.02176 0.02191 0.02202 0.02218 0.02230 Eigenvalues --- 0.02236 0.02245 0.02258 0.02264 0.02270 Eigenvalues --- 0.02277 0.02299 0.02308 0.02345 0.02425 Eigenvalues --- 0.02513 0.02713 0.03143 0.03320 0.04414 Eigenvalues --- 0.04825 0.04979 0.05121 0.05430 0.05530 Eigenvalues --- 0.05612 0.05970 0.06671 0.06930 0.07156 Eigenvalues --- 0.07576 0.08461 0.08679 0.09527 0.12414 Eigenvalues --- 0.14763 0.15312 0.15414 0.15869 0.15935 Eigenvalues --- 0.15979 0.15999 0.16003 0.16003 0.16008 Eigenvalues --- 0.16018 0.16054 0.16134 0.17308 0.18050 Eigenvalues --- 0.18753 0.19098 0.20159 0.21764 0.22022 Eigenvalues --- 0.22594 0.22923 0.23030 0.23459 0.23578 Eigenvalues --- 0.23736 0.24156 0.24433 0.24753 0.24954 Eigenvalues --- 0.24991 0.25087 0.25766 0.26221 0.26673 Eigenvalues --- 0.28106 0.29185 0.29600 0.30160 0.30915 Eigenvalues --- 0.33115 0.33829 0.34264 0.34495 0.34702 Eigenvalues --- 0.34737 0.34956 0.35024 0.35289 0.35496 Eigenvalues --- 0.35531 0.35569 0.35591 0.35604 0.35629 Eigenvalues --- 0.35941 0.36054 0.36209 0.36496 0.36743 Eigenvalues --- 0.38351 0.40493 0.40662 0.42625 0.42994 Eigenvalues --- 0.43191 0.43609 0.45815 0.45963 0.46131 Eigenvalues --- 0.47275 0.47327 0.47699 0.47783 0.48044 Eigenvalues --- 0.48529 0.49082 0.50314 0.50997 0.51720 Eigenvalues --- 0.52523 0.53394 0.53986 0.55629 0.59981 Eigenvalues --- 0.63845 0.67306 1.29667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.92955788D-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= 2.41359431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07446 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00001 -0.00001 3.11363 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00001 -0.00001 1.25574 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00001 -0.00001 -2.95112 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 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3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.420763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976564 7.926993 6.670883 2 9 0 -1.997749 10.815107 2.821759 3 9 0 2.359726 9.388028 -0.061924 4 8 0 1.085621 8.421226 4.461226 5 7 0 1.126789 11.192972 5.092104 6 7 0 2.133696 10.914628 5.950871 7 7 0 2.715848 12.606078 4.574903 8 7 0 -0.490485 7.381941 6.489621 9 7 0 3.766036 4.254112 11.994221 10 6 0 3.058727 11.785197 5.601499 11 6 0 1.495607 12.200616 4.282503 12 6 0 -0.102798 10.427991 5.112373 13 6 0 -0.055574 9.191724 4.175585 14 6 0 -1.349487 8.336419 4.371343 15 6 0 -1.363233 7.113837 3.443053 16 6 0 -1.475578 7.878472 5.801367 17 6 0 -2.192683 7.231289 8.033128 18 6 0 -0.873240 7.015040 7.765428 19 6 0 2.984007 4.723233 11.281821 20 6 0 0.122011 6.432875 8.683171 21 6 0 -0.114170 6.374085 10.060767 22 6 0 0.817821 5.812360 10.915236 23 6 0 2.013700 5.303884 10.399547 24 6 0 2.264859 5.364950 9.026432 25 6 0 1.323795 5.925845 8.179843 26 6 0 0.065311 9.651160 2.725980 27 6 0 1.174689 9.300929 1.960733 28 6 0 1.276518 9.742003 0.653125 29 6 0 0.310454 10.530607 0.055140 30 6 0 -0.801524 10.887493 0.807243 31 6 0 -0.900505 10.445500 2.113011 32 1 0 4.012362 11.835255 6.107980 33 1 0 0.851234 12.602845 3.514224 34 1 0 0.925569 7.985643 5.320489 35 1 0 -2.207849 8.969403 4.137420 36 1 0 -2.742843 7.006174 8.933910 37 1 0 -1.027368 6.785437 10.475274 38 1 0 0.628373 5.772752 11.981483 39 1 0 3.192757 4.971169 8.628316 40 1 0 1.513398 5.968292 7.114594 41 1 0 1.952430 8.686495 2.392880 42 1 0 0.429433 10.854617 -0.971498 43 1 0 -1.592424 11.502740 0.395409 44 1 0 -0.928553 11.082707 4.834578 45 1 0 -0.245194 10.104480 6.142789 46 1 0 -0.478111 6.499647 3.616341 47 1 0 -2.251533 6.506147 3.627328 48 1 0 -1.372665 7.422611 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910706 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650612 4.233874 4.797597 0.000000 5 N 5.476921 3.880720 5.598389 2.842935 0.000000 6 N 5.963148 5.183636 6.207681 3.087808 1.352337 7 N 7.660973 5.338453 5.655337 4.492610 2.188486 8 N 2.551573 5.245159 7.420973 2.771031 4.369507 9 N 9.342946 12.664989 13.178977 9.016401 10.136697 10 C 7.242517 5.851152 6.189458 4.063210 2.083890 11 C 6.630876 4.031990 5.247037 3.805761 1.344183 12 C 4.116123 2.997935 5.823994 2.421454 1.448272 13 C 4.044532 2.870585 4.881464 1.406266 2.498597 14 C 2.846558 2.994220 5.875202 2.438242 3.848550 15 C 3.699046 3.806313 5.596180 2.956828 5.055584 16 C 1.735330 4.215988 7.167042 2.941139 4.273322 17 C 1.718774 6.327726 9.534454 4.992165 5.946718 18 C 2.540405 6.336000 8.794918 4.090507 5.348073 19 C 8.188604 11.554284 12.281311 7.987462 9.144363 20 C 3.985330 7.619284 9.498262 4.765176 6.046806 21 C 4.700653 8.699068 10.847713 6.081541 7.032017 22 C 6.073184 9.922666 11.647357 6.966502 7.934438 23 C 6.759170 10.192555 11.235762 6.770732 7.977275 24 C 6.291676 9.293654 9.939435 5.618944 7.123200 25 C 4.977414 7.977883 8.999255 4.484615 6.108647 26 C 5.271434 2.370688 3.620220 2.358993 3.017029 27 C 6.426983 3.619180 2.345856 2.652221 3.658908 28 C 7.589227 4.071283 1.345338 4.035161 4.672501 29 C 7.832710 3.614266 2.349193 4.946106 5.145497 30 C 6.919367 2.344028 3.605184 4.795350 4.708689 31 C 5.605988 1.357526 4.059273 3.681915 3.680168 32 H 8.027232 6.925416 6.840164 4.788862 3.125869 33 H 6.817632 3.433979 5.039785 4.293912 2.133864 34 H 4.129606 4.774443 5.744028 0.976566 3.221739 35 H 2.845342 2.276342 6.218720 3.354444 4.120133 36 H 2.454348 7.240272 10.612939 6.055114 6.874795 37 H 4.424467 8.703802 11.370067 6.580980 7.283218 38 H 6.770436 10.780650 12.692969 7.986098 8.780133 39 H 7.115403 9.736995 9.783805 5.805820 7.448748 40 H 4.918654 7.365339 7.994578 3.638714 5.615800 41 H 6.570626 4.507643 2.585363 2.258269 3.774907 42 H 8.864411 4.503506 2.589255 5.988861 6.112942 43 H 7.354141 2.554271 4.505625 5.761816 5.435901 44 H 4.186274 2.294827 6.136811 3.358537 2.074346 45 H 3.532805 3.821738 6.767376 2.726181 2.042325 46 H 4.196405 4.643691 5.470439 2.617547 5.175025 47 H 3.436233 4.390955 6.571113 3.936942 5.960282 48 H 4.593216 3.475722 4.882338 3.362095 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433561 6.421707 0.000000 9 N 9.140519 11.220718 7.629018 0.000000 10 C 1.317434 1.358423 5.724887 9.903758 0.000000 11 C 2.200994 1.318668 5.659997 11.303644 2.087024 12 C 2.437581 3.602458 3.365343 10.022200 3.475125 13 C 3.303475 4.415660 2.969718 10.005788 4.296302 14 C 4.612444 5.899015 2.477098 10.046994 5.730594 15 C 5.741401 6.934313 3.180432 10.373520 6.784853 16 C 4.718841 6.436033 1.300248 8.886054 5.988520 17 C 6.051474 8.058620 2.302734 7.749850 7.363980 18 C 5.247958 7.370258 1.381593 6.857718 6.549607 19 C 8.214343 10.353449 6.488914 1.157220 9.063276 20 C 5.621250 7.855845 2.467294 5.384142 6.838739 21 C 6.523854 8.771627 3.729674 4.825819 7.696264 22 C 7.239447 9.484563 4.874558 3.504900 8.302545 23 C 7.161394 9.367045 5.086923 2.591465 8.131467 24 C 6.346275 8.511958 4.253890 3.506461 7.319833 25 C 5.523786 7.717442 2.875531 4.827910 6.632485 26 C 4.034166 4.378973 4.429815 11.345651 4.667255 27 C 4.409640 4.486989 5.192894 11.526332 4.793367 28 C 5.493260 5.065070 6.538875 12.842706 5.642456 29 C 6.183148 5.524650 7.208200 13.923976 6.315782 30 C 5.922260 5.433296 6.683941 13.784515 6.220314 31 C 4.914838 4.879243 5.358006 12.559786 5.444250 32 H 2.098004 2.150684 6.344548 9.601158 1.080948 33 H 3.229866 2.145189 6.157193 12.251847 3.146155 34 H 3.230465 5.010929 1.933013 8.156671 4.366456 35 H 5.091318 6.136741 3.316960 10.938492 6.148907 36 H 6.924967 8.953054 3.344976 7.700965 8.222058 37 H 6.892951 9.094278 4.065647 5.629523 8.089960 38 H 8.066794 10.291226 5.831113 3.485880 9.097269 39 H 6.604167 8.657334 4.894089 3.488859 7.457249 40 H 5.119108 7.208060 2.530720 5.641237 6.205956 41 H 4.201991 4.550512 4.944996 10.729442 4.595768 42 H 7.129327 6.249630 8.280944 14.926803 7.140270 43 H 6.715132 6.103010 7.438728 14.689730 6.986871 44 H 3.263699 3.958503 4.077590 10.951227 4.120687 45 H 2.520375 4.181391 2.755481 9.195435 3.746158 46 H 5.635923 6.957637 3.005717 9.656298 6.662366 47 H 6.638056 7.923505 3.472899 10.549299 7.743680 48 H 6.092834 6.951971 4.187352 11.338552 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895164 3.919049 2.562067 1.535127 0.000000 16 C 5.460386 2.976455 2.526699 1.506846 2.481719 17 C 7.236358 4.808048 4.826093 3.916754 4.665894 18 C 6.680748 4.390958 4.277091 3.673237 4.351181 19 C 10.349737 8.951800 8.927769 8.921267 9.276841 20 C 7.383731 5.363030 5.287828 4.937676 5.488943 21 C 8.362307 6.396943 6.525174 6.143803 6.775067 22 C 9.233762 7.471600 7.589850 7.341024 7.892044 23 C 9.233177 7.660956 7.624625 7.539665 7.941815 24 C 8.356012 6.823491 6.599949 6.600226 6.884459 25 C 7.388608 5.631506 5.348151 5.240418 5.573924 26 C 3.311833 2.515273 1.525467 2.537206 2.998823 27 C 3.728510 3.582608 2.535950 3.621158 3.663563 28 C 4.389209 4.717837 3.805916 4.764106 4.653949 29 C 4.697245 5.075127 4.347947 5.118542 5.094458 30 C 4.367898 4.385603 3.844191 4.417132 4.637186 31 C 3.678108 3.103678 2.557357 3.122479 3.617058 32 H 3.130481 4.461633 5.222118 6.633791 7.634831 33 H 1.080397 2.862559 3.591022 4.876496 5.919302 34 H 4.378167 2.658179 1.930823 2.489940 3.086005 35 H 4.917050 2.740302 2.164063 1.091867 2.153751 36 H 8.159797 5.769126 5.885550 4.952576 5.662545 37 H 8.604649 6.548567 6.813273 6.306130 7.047892 38 H 10.066967 8.330098 8.549222 8.270342 8.869599 39 H 8.604145 7.280071 6.942014 7.076631 7.227380 40 H 6.845650 5.148776 4.635727 4.618394 4.802863 41 H 4.016018 3.827847 2.732284 3.865168 3.817033 42 H 5.527473 6.121991 5.430737 6.168616 6.057668 43 H 5.013229 5.061998 4.689609 5.088483 5.348190 44 H 2.725997 1.089814 2.184533 2.816713 4.228146 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069628 4.220292 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254609 5.764203 10.295906 6.771167 27 C 4.878296 7.245453 6.566109 10.540950 7.384107 28 C 6.127901 8.532495 7.914710 11.877405 8.761555 29 C 6.575930 8.988853 8.556219 12.919437 9.553525 30 C 5.869398 8.216847 7.963503 12.729695 9.095427 31 C 4.530377 6.859203 6.612006 11.484810 7.766190 32 H 6.772564 7.962743 7.060503 8.854773 7.138077 33 H 5.741495 7.651113 7.229806 11.268210 8.081974 34 H 2.451171 4.201304 3.186771 7.100561 3.790043 35 H 2.120158 4.265889 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742411 2.723919 4.581958 2.158009 38 H 6.859629 5.067070 4.644700 2.672083 3.401621 39 H 6.183639 5.870720 4.631880 2.673226 3.401334 40 H 3.782504 4.021680 2.686133 4.591149 2.147611 41 H 4.901216 7.149264 6.296224 9.786974 6.927986 42 H 7.639254 10.054217 9.631883 13.937846 10.623509 43 H 6.509482 8.771565 8.658745 13.616880 9.865588 44 H 3.391319 5.163542 5.013866 9.864988 6.126687 45 H 2.566228 3.952382 3.545706 8.111425 4.479851 46 H 2.769555 4.794065 4.199605 8.596598 5.102683 47 H 2.685484 4.465463 4.391188 9.443566 5.585752 48 H 3.436835 5.699221 5.407534 10.257533 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035579 9.075603 9.032091 7.931286 6.723569 27 C 8.708509 9.616683 9.375174 8.161158 7.077482 28 C 10.088637 10.998337 10.734667 9.499878 8.439003 29 C 10.842949 11.851623 11.714369 10.535074 9.393694 30 C 10.318480 11.425882 11.450523 10.366111 9.137296 31 C 8.964462 10.094444 10.178187 9.144775 7.885509 32 H 7.904250 8.342066 8.066660 7.309991 6.814846 33 H 9.087721 10.044241 10.101179 9.207056 8.159267 34 H 5.113552 6.002997 5.845742 4.732414 3.546443 35 H 6.797441 8.066002 8.394745 7.543184 6.170652 36 H 2.929038 4.246077 5.260284 5.270603 4.274725 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271309 9.065238 8.692095 7.425246 6.442461 42 H 11.919796 12.917803 12.752302 11.552655 10.432628 43 H 11.041172 12.200675 12.309051 11.271453 10.010171 44 H 7.081482 8.234123 8.545205 7.775749 6.546534 45 H 5.411429 6.506039 6.802081 6.089245 4.906354 46 H 6.455915 7.444842 7.324674 6.170940 4.939804 47 H 6.780479 7.938254 8.093244 7.130950 5.817656 48 H 7.837405 8.942080 8.944606 7.837229 6.554296 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628042 6.451510 7.214090 7.222850 33 H 3.154591 3.663415 4.068312 4.068399 3.605799 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044227 4.092298 36 H 7.308904 8.320947 9.602678 10.028799 9.212822 37 H 8.334139 9.147358 10.513029 11.153262 10.504699 38 H 10.051041 10.637760 12.021095 12.844295 12.372099 39 H 8.156028 8.202200 9.488756 10.616702 10.588973 40 H 5.909349 6.146827 7.486493 8.491035 8.327070 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735558 3.982129 4.913692 4.968197 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319652 3.649653 4.729931 5.436233 5.220041 47 H 4.008903 4.725182 5.635938 5.959915 5.408475 48 H 2.672600 3.194830 3.928988 4.239608 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996793 4.958494 0.000000 35 H 2.825995 7.126517 4.790435 3.490809 0.000000 36 H 7.857979 8.771471 8.579808 5.241509 5.210259 37 H 9.129052 8.364974 9.264318 5.641477 6.806734 38 H 11.025370 9.094139 10.880915 7.025244 8.932640 39 H 9.443108 7.357956 9.480460 5.016863 8.082113 40 H 7.133594 6.455954 7.577494 2.762981 5.631866 41 H 3.363282 5.287719 4.219934 3.180649 4.520109 42 H 3.383830 7.994876 4.832796 6.932983 6.050647 43 H 2.132291 8.009847 4.112019 6.554897 4.560614 44 H 2.795308 5.157569 2.687339 3.642209 2.566844 45 H 4.096931 4.596039 3.788579 2.556625 3.026866 46 H 4.243604 7.405493 6.247128 2.661320 3.059937 47 H 4.431358 8.590076 6.841759 3.892259 2.515895 48 H 3.072642 7.889573 5.747169 3.761498 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282195 4.950987 4.296781 0.000000 40 H 4.743701 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821468 10.108626 7.363607 5.465890 42 H 11.090128 12.235566 13.915626 11.593418 9.509786 43 H 9.718466 11.143425 13.114946 11.547300 9.242494 44 H 6.059232 7.091808 9.038689 8.290268 6.108916 45 H 4.860875 5.513462 7.322386 6.659446 4.598381 46 H 5.801906 6.886822 8.469255 6.397765 4.060323 47 H 5.352683 6.962108 8.866997 7.550254 5.159944 48 H 6.692469 8.111261 9.929701 8.104859 5.718850 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571876 7.185465 6.066510 1.770685 0.000000 46 H 3.490944 6.390436 6.053680 4.763554 4.408175 47 H 4.893985 6.873570 5.987125 4.914533 4.827104 48 H 3.557200 5.135106 4.549717 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724398 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778795841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 -0.000013 0.000016 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000220 -0.000000044 2 9 0.000000332 0.000000673 0.000000370 3 9 0.000000186 0.000000613 0.000000032 4 8 0.000000066 -0.000000064 0.000000059 5 7 0.000000094 -0.000000074 0.000000237 6 7 0.000000381 -0.000000071 0.000000515 7 7 0.000000752 -0.000000152 0.000000604 8 7 -0.000000270 -0.000000033 -0.000000228 9 7 -0.000000570 -0.000001405 -0.000000811 10 6 0.000000379 -0.000000477 0.000000475 11 6 0.000000307 -0.000000029 0.000000871 12 6 0.000000209 -0.000000232 0.000000210 13 6 -0.000000019 0.000000645 0.000000060 14 6 0.000000039 0.000000305 0.000000084 15 6 -0.000000167 0.000000609 -0.000000153 16 6 0.000000026 0.000000075 -0.000000095 17 6 -0.000000207 -0.000000062 -0.000000250 18 6 -0.000000125 -0.000000240 -0.000000243 19 6 -0.000000250 -0.000001380 -0.000000437 20 6 -0.000000218 -0.000000483 -0.000000302 21 6 -0.000000216 -0.000000707 -0.000000430 22 6 -0.000000214 -0.000000951 -0.000000485 23 6 -0.000000519 -0.000000908 -0.000000533 24 6 -0.000000451 -0.000000765 -0.000000599 25 6 -0.000000232 -0.000000588 -0.000000387 26 6 0.000000059 0.000000479 0.000000240 27 6 0.000000205 0.000000441 0.000000020 28 6 -0.000000111 0.000000698 0.000000429 29 6 0.000000274 0.000000893 0.000000208 30 6 0.000000350 0.000000859 0.000000326 31 6 0.000000153 0.000000702 0.000000467 32 1 0.000000393 -0.000000501 0.000000478 33 1 0.000000444 0.000000298 0.000000569 34 1 -0.000000031 -0.000000091 -0.000000082 35 1 -0.000000001 0.000000556 0.000000063 36 1 -0.000000143 -0.000000183 -0.000000208 37 1 -0.000000195 -0.000000608 -0.000000239 38 1 -0.000000285 -0.000001061 -0.000000441 39 1 -0.000000409 -0.000000891 -0.000000584 40 1 -0.000000310 -0.000000425 -0.000000423 41 1 -0.000000011 0.000000332 -0.000000009 42 1 0.000000220 0.000001021 0.000000404 43 1 0.000000299 0.000001048 0.000000486 44 1 0.000000321 0.000000272 0.000000350 45 1 0.000000206 0.000000012 0.000000264 46 1 -0.000000272 0.000000394 -0.000000336 47 1 -0.000000272 0.000000570 -0.000000315 48 1 -0.000000142 0.000000668 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000057 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 103 DE= 1.41D-11 DEPred=-1.42D-11 R=-9.92D-01 Trust test=-9.92D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 Eigenvalues --- 0.00259 0.00296 0.00352 0.00380 0.00780 Eigenvalues --- 0.00839 0.01011 0.01074 0.01530 0.01660 Eigenvalues --- 0.01828 0.01924 0.02015 0.02103 0.02124 Eigenvalues --- 0.02176 0.02191 0.02205 0.02221 0.02230 Eigenvalues --- 0.02237 0.02246 0.02258 0.02264 0.02274 Eigenvalues --- 0.02279 0.02299 0.02309 0.02343 0.02430 Eigenvalues --- 0.02515 0.02720 0.03194 0.03323 0.04439 Eigenvalues --- 0.04839 0.04963 0.05121 0.05437 0.05532 Eigenvalues --- 0.05610 0.05971 0.06670 0.06977 0.07153 Eigenvalues --- 0.07334 0.08461 0.08684 0.09532 0.12447 Eigenvalues --- 0.14865 0.15287 0.15591 0.15876 0.15936 Eigenvalues --- 0.15980 0.15999 0.16003 0.16003 0.16008 Eigenvalues --- 0.16018 0.16054 0.16127 0.17322 0.17990 Eigenvalues --- 0.18986 0.19125 0.20319 0.21904 0.22098 Eigenvalues --- 0.22690 0.22908 0.23037 0.23440 0.23624 Eigenvalues --- 0.23753 0.24164 0.24482 0.24762 0.24955 Eigenvalues --- 0.24993 0.25086 0.25767 0.26215 0.26741 Eigenvalues --- 0.28064 0.29150 0.29588 0.30134 0.30799 Eigenvalues --- 0.33105 0.33836 0.34227 0.34500 0.34696 Eigenvalues --- 0.34729 0.34953 0.35037 0.35364 0.35493 Eigenvalues --- 0.35530 0.35574 0.35587 0.35607 0.35624 Eigenvalues --- 0.35962 0.36069 0.36222 0.36487 0.36835 Eigenvalues --- 0.38310 0.40468 0.40730 0.42682 0.42990 Eigenvalues --- 0.43294 0.43686 0.45862 0.46111 0.46177 Eigenvalues --- 0.47301 0.47337 0.47625 0.47740 0.48057 Eigenvalues --- 0.48540 0.49205 0.50578 0.50975 0.51720 Eigenvalues --- 0.52497 0.53475 0.53987 0.55738 0.60013 Eigenvalues --- 0.63976 0.67157 1.29792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.97953907D-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= 2.59107810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.450283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927020 6.670892 2 9 0 -1.997757 10.815091 2.821748 3 9 0 2.359743 9.388043 -0.061913 4 8 0 1.085625 8.421238 4.461233 5 7 0 1.126772 11.192984 5.092107 6 7 0 2.133671 10.914652 5.950886 7 7 0 2.715830 12.606091 4.574907 8 7 0 -0.490484 7.381934 6.489618 9 7 0 3.766030 4.254075 11.994206 10 6 0 3.058703 11.785221 5.601514 11 6 0 1.495593 12.200622 4.282500 12 6 0 -0.102812 10.427996 5.112370 13 6 0 -0.055575 9.191727 4.175585 14 6 0 -1.349482 8.336413 4.371341 15 6 0 -1.363215 7.113827 3.443056 16 6 0 -1.475574 7.878472 5.801366 17 6 0 -2.192673 7.231315 8.033137 18 6 0 -0.873235 7.015047 7.765430 19 6 0 2.984002 4.723204 11.281809 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114145 6.374124 10.060771 22 6 0 0.817843 5.812390 10.915237 23 6 0 2.013698 5.303866 10.399539 24 6 0 2.264835 5.364892 9.026418 25 6 0 1.323774 5.925796 8.179833 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174698 9.300938 1.960739 28 6 0 1.276529 9.742011 0.653131 29 6 0 0.310461 10.530606 0.055140 30 6 0 -0.801523 10.887484 0.807237 31 6 0 -0.900506 10.445492 2.113005 32 1 0 4.012333 11.835287 6.108003 33 1 0 0.851225 12.602841 3.514212 34 1 0 0.925571 7.985649 5.320492 35 1 0 -2.207848 8.969389 4.137412 36 1 0 -2.742830 7.006213 8.933924 37 1 0 -1.027323 6.785514 10.475284 38 1 0 0.628413 5.772813 11.981488 39 1 0 3.192714 4.971072 8.628295 40 1 0 1.513360 5.968213 7.114579 41 1 0 1.952442 8.686511 2.392891 42 1 0 0.429441 10.854614 -0.971498 43 1 0 -1.592427 11.502723 0.395398 44 1 0 -0.928569 11.082707 4.834568 45 1 0 -0.245212 10.104487 6.142786 46 1 0 -0.478090 6.499643 3.616351 47 1 0 -2.251512 6.506132 3.627329 48 1 0 -1.372643 7.422597 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476893 3.880723 5.598388 2.842933 0.000000 6 N 5.963116 5.183639 6.207689 3.087812 1.352338 7 N 7.660946 5.338459 5.655327 4.492603 2.188487 8 N 2.551573 5.245161 7.420972 2.771032 4.369514 9 N 9.342946 12.664997 13.178971 9.016401 10.136720 10 C 7.242486 5.851157 6.189460 4.063207 2.083890 11 C 6.630851 4.031995 5.247026 3.805754 1.344183 12 C 4.116098 2.997934 5.823992 2.421454 1.448273 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875204 2.438242 3.848550 15 C 3.699063 3.806313 5.596185 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273317 17 C 1.718774 6.327718 9.534453 4.992159 5.946695 18 C 2.540405 6.335998 8.794916 4.090504 5.348068 19 C 8.188604 11.554292 12.281305 7.987462 9.144384 20 C 3.985330 7.619286 9.498259 4.765174 6.046810 21 C 4.700654 8.699060 10.847699 6.081525 7.031991 22 C 6.073185 9.922661 11.647342 6.966488 7.934423 23 C 6.759169 10.192561 11.235757 6.770732 7.977292 24 C 6.291674 9.293670 9.939442 5.618959 7.123247 25 C 4.977411 7.977897 8.999264 4.484632 6.108692 26 C 5.271427 2.370688 3.620220 2.358993 3.017030 27 C 6.426981 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832707 3.614266 2.349193 4.946106 5.145498 30 C 6.919361 2.344028 3.605184 4.795351 4.708690 31 C 5.605979 1.357526 4.059273 3.681915 3.680169 32 H 8.027199 6.925420 6.840169 4.788862 3.125870 33 H 6.817611 3.433985 5.039764 4.293902 2.133864 34 H 4.129600 4.774444 5.744027 0.976566 3.221745 35 H 2.845340 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240262 10.612938 6.055108 6.874767 37 H 4.424470 8.703783 11.370043 6.580953 7.283166 38 H 6.770438 10.780639 12.692947 7.986077 8.780101 39 H 7.115400 9.737018 9.783823 5.805848 7.448820 40 H 4.918649 7.365363 7.994600 3.638754 5.615877 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112943 43 H 7.354133 2.554271 4.505625 5.761816 5.435904 44 H 4.186250 2.294826 6.136807 3.358537 2.074346 45 H 3.532773 3.821736 6.767376 2.726183 2.042325 46 H 4.196421 4.643692 5.470446 2.617548 5.175025 47 H 3.436260 4.390955 6.571118 3.936942 5.960281 48 H 4.593231 3.475724 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140547 11.220743 7.629016 0.000000 10 C 1.317434 1.358423 5.724892 9.903786 0.000000 11 C 2.200994 1.318668 5.660002 11.303667 2.087024 12 C 2.437581 3.602458 3.365352 10.022220 3.475125 13 C 3.303478 4.415656 2.969722 10.005793 4.296302 14 C 4.612445 5.899013 2.477097 10.046991 5.730593 15 C 5.741402 6.934310 3.180422 10.373500 6.784852 16 C 4.718835 6.436027 1.300248 8.886053 5.988513 17 C 6.051446 8.058596 2.302734 7.749850 7.363952 18 C 5.247949 7.370250 1.381593 6.857718 6.549597 19 C 8.214368 10.353471 6.488913 1.157220 9.063300 20 C 5.621252 7.855845 2.467293 5.384142 6.838739 21 C 6.523820 8.771595 3.729671 4.825820 7.696227 22 C 7.239424 9.484541 4.874555 3.504900 8.302518 23 C 7.161413 9.367060 5.086922 2.591465 8.131485 24 C 6.346333 8.512010 4.253891 3.506460 7.319892 25 C 5.523841 7.717489 2.875534 4.827909 6.632538 26 C 4.034171 4.378970 4.429816 11.345653 4.667257 27 C 4.409647 4.486981 5.192895 11.526330 4.793369 28 C 5.493268 5.065063 6.538875 12.842703 5.642459 29 C 6.183155 5.524647 7.208201 13.923975 6.315786 30 C 5.922266 5.433297 6.683942 13.784518 6.220319 31 C 4.914842 4.879245 5.358008 12.559790 5.444254 32 H 2.098004 2.150684 6.344552 9.601189 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230474 5.010929 1.933013 8.156672 4.366460 35 H 5.091319 6.136742 3.316961 10.938492 6.148907 36 H 6.924932 8.953024 3.344976 7.700964 8.222023 37 H 6.892883 9.094215 4.065641 5.629524 8.089889 38 H 8.066751 10.291182 5.831109 3.485881 9.097220 39 H 6.604259 8.657417 4.894092 3.488858 7.457344 40 H 5.119202 7.208140 2.530725 5.641237 6.206048 41 H 4.201998 4.550501 4.944996 10.729438 4.595767 42 H 7.129334 6.249628 8.280944 14.926802 7.140275 43 H 6.715138 6.103014 7.438730 14.689734 6.986877 44 H 3.263698 3.958505 4.077601 10.951250 4.120688 45 H 2.520373 4.181391 2.755494 9.195461 3.746157 46 H 5.635925 6.957632 3.005703 9.656271 6.662364 47 H 6.638057 7.923502 3.472887 10.549275 7.743679 48 H 6.092838 6.951969 4.187343 11.338532 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562068 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236338 4.808031 4.826086 3.916754 4.665902 18 C 6.680743 4.390956 4.277088 3.673235 4.351178 19 C 10.349757 8.951818 8.927774 8.921264 9.276822 20 C 7.383734 5.363036 5.287828 4.937674 5.488934 21 C 8.362281 6.396927 6.525161 6.143798 6.775063 22 C 9.233745 7.471592 7.589841 7.341020 7.892037 23 C 9.233193 7.660971 7.624628 7.539662 7.941798 24 C 8.356057 6.823528 6.599966 6.600225 6.884435 25 C 7.388651 5.631543 5.348168 5.240418 5.573902 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728501 3.582607 2.535950 3.621159 3.663567 28 C 4.389200 4.717835 3.805916 4.764108 4.653953 29 C 4.697240 5.075126 4.347947 5.118543 5.094462 30 C 4.367898 4.385602 3.844191 4.417132 4.637189 31 C 3.678108 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222118 6.633791 7.634831 33 H 1.080397 2.862560 3.591016 4.876494 5.919297 34 H 4.378167 2.658184 1.930825 2.489938 3.085998 35 H 4.917051 2.740302 2.164064 1.091867 2.153751 36 H 8.159771 5.769104 5.885542 4.952577 5.662557 37 H 8.604595 6.548529 6.813248 6.306123 7.047896 38 H 10.066933 8.330078 8.549206 8.270336 8.869595 39 H 8.604216 7.280125 6.942040 7.076632 7.227350 40 H 6.845722 5.148836 4.635761 4.618397 4.802832 41 H 4.016007 3.827847 2.732284 3.865170 3.817037 42 H 5.527469 6.121989 5.430737 6.168617 6.057673 43 H 5.013231 5.061997 4.689609 5.088483 5.348192 44 H 2.725999 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069624 4.220291 2.781830 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792678 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295908 6.771166 27 C 4.878296 7.245450 6.566107 10.540948 7.384105 28 C 6.127901 8.532493 7.914708 11.877402 8.761553 29 C 6.575930 8.988850 8.556217 12.919436 9.553524 30 C 5.869397 8.216842 7.963501 12.729698 9.095427 31 C 4.530375 6.859197 6.612004 11.484814 7.766190 32 H 6.772557 7.962713 7.060492 8.854798 7.138076 33 H 5.741492 7.651097 7.229803 11.268229 8.081978 34 H 2.451168 4.201298 3.186768 7.100562 3.790041 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782505 4.021674 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054215 9.631882 13.937845 10.623507 43 H 6.509481 8.771560 8.658743 13.616884 9.865588 44 H 3.391317 5.163528 5.013867 9.865009 6.126696 45 H 2.566223 3.952360 3.545705 8.111448 4.479860 46 H 2.769555 4.794073 4.199599 8.596573 5.102669 47 H 2.685486 4.465478 4.391187 9.443543 5.585742 48 H 3.436835 5.699229 5.407531 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075593 9.032092 7.931300 6.723583 27 C 8.708495 9.616671 9.375173 8.161169 7.077495 28 C 10.088623 10.998324 10.734664 9.499887 8.439014 29 C 10.842937 11.851612 11.714368 10.535085 9.393705 30 C 10.318469 11.425874 11.450525 10.366123 9.137308 31 C 8.964451 10.094436 10.178190 9.144788 7.885522 32 H 7.904208 8.342035 8.066678 7.310055 6.814903 33 H 9.087700 10.044228 10.101194 9.207096 8.159304 34 H 5.113537 6.002985 5.845742 4.732428 3.546461 35 H 6.797439 8.066001 8.394745 7.543187 6.170655 36 H 2.929045 4.246082 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271294 9.065223 8.692092 7.425256 6.442474 42 H 11.919784 12.917792 12.752301 11.552664 10.432638 43 H 11.041162 12.200668 12.309054 11.271466 10.010183 44 H 7.081471 8.234120 8.545223 7.775786 6.546569 45 H 5.411413 6.506033 6.802102 6.089288 4.906397 46 H 6.455908 7.444830 7.324652 6.170909 4.939775 47 H 6.780482 7.938251 8.093225 7.130917 5.817624 48 H 7.837400 8.942071 8.944589 7.837206 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628046 6.451515 7.214097 7.222857 33 H 3.154581 3.663397 4.068294 4.068386 3.605793 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028795 9.212816 37 H 8.334116 9.147334 10.513005 11.153240 10.504678 38 H 10.051024 10.637740 12.021076 12.844277 12.372084 39 H 8.156052 8.202221 9.488775 10.616721 10.588994 40 H 5.909377 6.146854 7.486517 8.491058 8.327092 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913688 4.968193 4.034061 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319655 3.649659 4.729937 5.436239 5.220046 47 H 4.008904 4.725185 5.635942 5.959919 5.408478 48 H 2.672602 3.194833 3.928992 4.239613 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996797 4.958492 0.000000 35 H 2.825994 7.126517 4.790436 3.490808 0.000000 36 H 7.857972 8.771432 8.579788 5.241503 5.210259 37 H 9.129031 8.364896 9.264273 5.641453 6.806729 38 H 11.025356 9.094082 10.880887 7.025227 8.932637 39 H 9.443131 7.358063 9.480522 5.016888 8.082118 40 H 7.133618 6.456053 7.577556 2.763022 5.631871 41 H 3.363282 5.287721 4.219915 3.180649 4.520110 42 H 3.383830 7.994883 4.832783 6.932983 6.050647 43 H 2.132291 8.009855 4.112018 6.554897 4.560613 44 H 2.795305 5.157569 2.687343 3.642214 2.566845 45 H 4.096929 4.596038 3.788581 2.556634 3.026866 46 H 4.243608 7.405492 6.247122 2.661310 3.059937 47 H 4.431360 8.590075 6.841757 3.892253 2.515895 48 H 3.072646 7.889574 5.747164 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743692 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821444 10.108605 7.363628 5.465919 42 H 11.090126 12.235545 13.915608 11.593436 9.509807 43 H 9.718459 11.143405 13.114933 11.547321 9.242516 44 H 6.059214 7.091776 9.038674 8.290320 6.108970 45 H 4.860849 5.513421 7.322367 6.659507 4.598448 46 H 5.801917 6.886823 8.469247 6.397726 4.060281 47 H 5.352702 6.962124 8.867001 7.550209 5.159896 48 H 6.692479 8.111262 9.929696 8.104830 5.718822 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490950 6.390442 6.053684 4.763555 4.408175 47 H 4.893989 6.873574 5.987127 4.914533 4.827103 48 H 3.557202 5.135111 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780674962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000003 0.000013 -0.000015 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 1520. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000235 0.000000189 -0.000000041 2 9 0.000000314 0.000000698 0.000000384 3 9 0.000000064 0.000000635 0.000000129 4 8 0.000000026 0.000000032 0.000000031 5 7 0.000000418 0.000000276 0.000000505 6 7 0.000000349 -0.000000520 0.000000282 7 7 0.000000290 -0.000000085 0.000000624 8 7 -0.000000226 0.000000002 -0.000000142 9 7 -0.000000625 -0.000001361 -0.000000833 10 6 0.000000340 -0.000000367 0.000000559 11 6 0.000000470 -0.000000120 0.000000496 12 6 0.000000315 0.000000175 0.000000320 13 6 0.000000021 0.000000126 0.000000155 14 6 -0.000000012 0.000000429 -0.000000079 15 6 -0.000000216 0.000000576 -0.000000185 16 6 0.000000211 0.000000062 0.000000065 17 6 -0.000000215 -0.000000135 -0.000000160 18 6 -0.000000042 -0.000000177 -0.000000469 19 6 -0.000000041 -0.000001498 -0.000000275 20 6 -0.000000279 -0.000000507 -0.000000212 21 6 -0.000000314 -0.000000671 -0.000000450 22 6 -0.000000559 -0.000000869 -0.000000406 23 6 -0.000000369 -0.000000977 -0.000000608 24 6 -0.000000302 -0.000000747 -0.000000700 25 6 -0.000000354 -0.000000488 -0.000000495 26 6 0.000000083 0.000000499 0.000000152 27 6 0.000000157 0.000000402 0.000000081 28 6 0.000000140 0.000000646 0.000000179 29 6 0.000000186 0.000000891 0.000000307 30 6 0.000000283 0.000000875 0.000000430 31 6 0.000000092 0.000000759 0.000000252 32 1 0.000000450 -0.000000555 0.000000525 33 1 0.000000518 0.000000274 0.000000693 34 1 -0.000000097 -0.000000020 -0.000000121 35 1 0.000000031 0.000000554 0.000000061 36 1 -0.000000169 -0.000000204 -0.000000229 37 1 -0.000000162 -0.000000722 -0.000000280 38 1 -0.000000307 -0.000001151 -0.000000366 39 1 -0.000000337 -0.000000817 -0.000000571 40 1 -0.000000270 -0.000000360 -0.000000385 41 1 -0.000000013 0.000000294 0.000000022 42 1 0.000000252 0.000001019 0.000000376 43 1 0.000000346 0.000001047 0.000000512 44 1 0.000000233 0.000000269 0.000000392 45 1 0.000000172 -0.000000070 0.000000294 46 1 -0.000000228 0.000000389 -0.000000313 47 1 -0.000000245 0.000000610 -0.000000307 48 1 -0.000000145 0.000000694 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000099 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 52 70 104 DE= -5.23D-11 DEPred=-1.45D-11 R= 3.61D+00 Trust test= 3.61D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 Eigenvalues --- 0.00257 0.00299 0.00379 0.00646 0.00804 Eigenvalues --- 0.00858 0.01025 0.01102 0.01610 0.01663 Eigenvalues --- 0.01828 0.01930 0.02044 0.02104 0.02125 Eigenvalues --- 0.02176 0.02192 0.02207 0.02221 0.02231 Eigenvalues --- 0.02237 0.02246 0.02260 0.02264 0.02274 Eigenvalues --- 0.02289 0.02300 0.02341 0.02353 0.02438 Eigenvalues --- 0.02519 0.02728 0.03150 0.03333 0.04447 Eigenvalues --- 0.04856 0.05105 0.05146 0.05459 0.05539 Eigenvalues --- 0.05613 0.05986 0.06676 0.06980 0.07249 Eigenvalues --- 0.08034 0.08472 0.08715 0.09556 0.12452 Eigenvalues --- 0.14895 0.15435 0.15589 0.15873 0.15940 Eigenvalues --- 0.15980 0.15999 0.16003 0.16003 0.16008 Eigenvalues --- 0.16019 0.16056 0.16150 0.17383 0.18026 Eigenvalues --- 0.19009 0.19132 0.20392 0.21897 0.22049 Eigenvalues --- 0.22681 0.22938 0.23071 0.23517 0.23603 Eigenvalues --- 0.23805 0.24164 0.24499 0.24752 0.24963 Eigenvalues --- 0.24995 0.25083 0.25770 0.26242 0.26730 Eigenvalues --- 0.28115 0.29235 0.29621 0.30150 0.31015 Eigenvalues --- 0.33110 0.33808 0.34314 0.34537 0.34704 Eigenvalues --- 0.34754 0.34986 0.35066 0.35369 0.35497 Eigenvalues --- 0.35534 0.35571 0.35592 0.35608 0.35628 Eigenvalues --- 0.35943 0.36067 0.36214 0.36488 0.36836 Eigenvalues --- 0.38420 0.40552 0.40894 0.42726 0.43200 Eigenvalues --- 0.43335 0.43816 0.45881 0.46121 0.46152 Eigenvalues --- 0.47286 0.47315 0.47751 0.47779 0.48068 Eigenvalues --- 0.48542 0.49166 0.50759 0.51154 0.51658 Eigenvalues --- 0.52516 0.53525 0.53989 0.55668 0.60060 Eigenvalues --- 0.64000 0.67310 1.29961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.18179919D-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= 2.56526876D-03 Quartic linear search produced a step of -0.15456. Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64039 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 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-0.00000 0.00400 D101 -3.12601 -0.00000 -0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.800129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927024 6.670891 2 9 0 -1.997757 10.815098 2.821752 3 9 0 2.359730 9.388039 -0.061922 4 8 0 1.085628 8.421244 4.461232 5 7 0 1.126774 11.192986 5.092108 6 7 0 2.133675 10.914651 5.950884 7 7 0 2.715835 12.606087 4.574903 8 7 0 -0.490482 7.381934 6.489619 9 7 0 3.766026 4.254076 11.994213 10 6 0 3.058708 11.785217 5.601510 11 6 0 1.495597 12.200621 4.282498 12 6 0 -0.102811 10.427999 5.112371 13 6 0 -0.055574 9.191731 4.175585 14 6 0 -1.349478 8.336413 4.371341 15 6 0 -1.363203 7.113825 3.443060 16 6 0 -1.475572 7.878475 5.801367 17 6 0 -2.192674 7.231313 8.033135 18 6 0 -0.873235 7.015046 7.765429 19 6 0 2.983999 4.723204 11.281815 20 6 0 0.122012 6.432872 8.683170 21 6 0 -0.114151 6.374116 10.060771 22 6 0 0.817836 5.812382 10.915238 23 6 0 2.013694 5.303864 10.399543 24 6 0 2.264836 5.364897 9.026423 25 6 0 1.323776 5.925799 8.179836 26 6 0 0.065311 9.651165 2.725979 27 6 0 1.174692 9.300938 1.960734 28 6 0 1.276519 9.742010 0.653126 29 6 0 0.310451 10.530606 0.055137 30 6 0 -0.801530 10.887487 0.807238 31 6 0 -0.900509 10.445496 2.113007 32 1 0 4.012339 11.835280 6.107997 33 1 0 0.851229 12.602842 3.514211 34 1 0 0.925573 7.985652 5.320490 35 1 0 -2.207847 8.969385 4.137408 36 1 0 -2.742832 7.006209 8.933921 37 1 0 -1.027332 6.785502 10.475281 38 1 0 0.628402 5.772800 11.981488 39 1 0 3.192718 4.971083 8.628302 40 1 0 1.513366 5.968221 7.114583 41 1 0 1.952437 8.686510 2.392884 42 1 0 0.429429 10.854613 -0.971502 43 1 0 -1.592434 11.502727 0.395402 44 1 0 -0.928567 11.082711 4.834568 45 1 0 -0.245212 10.104490 6.142786 46 1 0 -0.478077 6.499644 3.616362 47 1 0 -2.251499 6.506128 3.627330 48 1 0 -1.372626 7.422592 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714428 5.416620 0.000000 4 O 4.650608 4.233874 4.797599 0.000000 5 N 5.476893 3.880722 5.598396 2.842930 0.000000 6 N 5.963115 5.183638 6.207696 3.087806 1.352338 7 N 7.660945 5.338458 5.655334 4.492595 2.188486 8 N 2.551573 5.245163 7.420974 2.771036 4.369516 9 N 9.342946 12.665000 13.178984 9.016408 10.136724 10 C 7.242485 5.851155 6.189467 4.063199 2.083890 11 C 6.630850 4.031994 5.247031 3.805747 1.344183 12 C 4.116097 2.997932 5.823997 2.421453 1.448272 13 C 4.044521 2.870585 4.881465 1.406267 2.498595 14 C 2.846560 2.994222 5.875199 2.438241 3.848550 15 C 3.699065 3.806323 5.596176 2.956822 5.055581 16 C 1.735330 4.215986 7.167042 2.941140 4.273317 17 C 1.718774 6.327717 9.534453 4.992163 5.946699 18 C 2.540405 6.335999 8.794919 4.090508 5.348071 19 C 8.188604 11.554294 12.281318 7.987469 9.144388 20 C 3.985330 7.619288 9.498265 4.765180 6.046815 21 C 4.700653 8.699061 10.847706 6.081532 7.031999 22 C 6.073184 9.922663 11.647352 6.966496 7.934431 23 C 6.759169 10.192563 11.235768 6.770738 7.977296 24 C 6.291675 9.293671 9.939451 5.618964 7.123247 25 C 4.977412 7.977899 8.999271 4.484637 6.108693 26 C 5.271425 2.370688 3.620220 2.358994 3.017032 27 C 6.426979 3.619180 2.345856 2.652223 3.658913 28 C 7.589222 4.071283 1.345338 4.035162 4.672507 29 C 7.832703 3.614266 2.349193 4.946107 5.145503 30 C 6.919357 2.344028 3.605184 4.795351 4.708694 31 C 5.605976 1.357526 4.059273 3.681915 3.680171 32 H 8.027199 6.925419 6.840176 4.788853 3.125869 33 H 6.817611 3.433985 5.039769 4.293897 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221743 35 H 2.845341 2.276344 6.218714 3.354444 4.120139 36 H 2.454349 7.240261 10.612938 6.055112 6.874771 37 H 4.424468 8.703785 11.370051 6.580961 7.283176 38 H 6.770437 10.780642 12.692958 7.986086 8.780111 39 H 7.115401 9.737020 9.783831 5.805851 7.448817 40 H 4.918651 7.365364 7.994605 3.638757 5.615873 41 H 6.570624 4.507643 2.585363 2.258271 3.774910 42 H 8.864404 4.503506 2.589255 5.988863 6.112949 43 H 7.354129 2.554271 4.505625 5.761816 5.435906 44 H 4.186250 2.294823 6.136810 3.358536 2.074346 45 H 3.532772 3.821733 6.767380 2.726183 2.042325 46 H 4.196420 4.643702 5.470443 2.617542 5.175020 47 H 3.436264 4.390963 6.571105 3.936938 5.960280 48 H 4.593235 3.475739 4.882325 3.362084 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140549 11.220746 7.629017 0.000000 10 C 1.317434 1.358423 5.724892 9.903788 0.000000 11 C 2.200994 1.318668 5.660003 11.303670 2.087024 12 C 2.437581 3.602458 3.365355 10.022224 3.475125 13 C 3.303475 4.415653 2.969725 10.005798 4.296298 14 C 4.612442 5.899011 2.477097 10.046991 5.730590 15 C 5.741395 6.934304 3.180416 10.373493 6.784844 16 C 4.718833 6.436026 1.300248 8.886053 5.988511 17 C 6.051449 8.058599 2.302734 7.749850 7.363956 18 C 5.247952 7.370253 1.381593 6.857718 6.549599 19 C 8.214371 10.353474 6.488914 1.157220 9.063303 20 C 5.621256 7.855849 2.467293 5.384142 6.838743 21 C 6.523829 8.771603 3.729671 4.825820 7.696236 22 C 7.239433 9.484550 4.874556 3.504900 8.302528 23 C 7.161416 9.367064 5.086922 2.591465 8.131488 24 C 6.346331 8.512007 4.253891 3.506461 7.319888 25 C 5.523839 7.717487 2.875534 4.827910 6.632535 26 C 4.034171 4.378969 4.429819 11.345660 4.667256 27 C 4.409650 4.486982 5.192897 11.526340 4.793371 28 C 5.493273 5.065068 6.538876 12.842714 5.642464 29 C 6.183160 5.524652 7.208202 13.923984 6.315791 30 C 5.922269 5.433300 6.683944 13.784524 6.220322 31 C 4.914843 4.879245 5.358010 12.559795 5.444254 32 H 2.098004 2.150684 6.344551 9.601190 1.080948 33 H 3.229866 2.145189 6.157201 12.251872 3.146155 34 H 3.230471 5.010924 1.933016 8.156679 4.366454 35 H 5.091323 6.136746 3.316962 10.938495 6.148910 36 H 6.924936 8.953029 3.344976 7.700964 8.222028 37 H 6.892895 9.094228 4.065642 5.629525 8.089902 38 H 8.066763 10.291195 5.831110 3.485881 9.097234 39 H 6.604252 8.657410 4.894092 3.488859 7.457335 40 H 5.119194 7.208132 2.530725 5.641237 6.206038 41 H 4.202002 4.550502 4.944999 10.729449 4.595769 42 H 7.129340 6.249634 8.280945 14.926812 7.140281 43 H 6.715140 6.103017 7.438731 14.689739 6.986879 44 H 3.263699 3.958506 4.077605 10.951254 4.120688 45 H 2.520374 4.181392 2.755497 9.195464 3.746159 46 H 5.635914 6.957623 3.005694 9.656260 6.662352 47 H 6.638052 7.923497 3.472883 10.549269 7.743672 48 H 6.092829 6.951961 4.187337 11.338523 6.995825 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545199 1.563355 0.000000 15 C 5.895158 3.919048 2.562066 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481719 17 C 7.236342 4.808034 4.826088 3.916754 4.665899 18 C 6.680746 4.390959 4.277091 3.673235 4.351173 19 C 10.349760 8.951822 8.927779 8.921264 9.276816 20 C 7.383738 5.363040 5.287832 4.937674 5.488927 21 C 8.362289 6.396933 6.525166 6.143798 6.775057 22 C 9.233753 7.471598 7.589846 7.341020 7.892030 23 C 9.233196 7.660975 7.624633 7.539662 7.941791 24 C 8.356056 6.823530 6.599969 6.600225 6.884429 25 C 7.388650 5.631545 5.348171 5.240418 5.573895 26 C 3.311827 2.515274 1.525467 2.537206 2.998824 27 C 3.728503 3.582610 2.535951 3.621156 3.663559 28 C 4.389204 4.717838 3.805916 4.764104 4.653947 29 C 4.697244 5.075128 4.347948 5.118541 5.094461 30 C 4.367900 4.385602 3.844191 4.417132 4.637193 31 C 3.678109 3.103677 2.557356 3.122479 3.617065 32 H 3.130481 4.461633 5.222114 6.633787 7.634820 33 H 1.080397 2.862560 3.591015 4.876495 5.919298 34 H 4.378164 2.658185 1.930824 2.489935 3.085988 35 H 4.917056 2.740308 2.164065 1.091867 2.153751 36 H 8.159775 5.769108 5.885544 4.952577 5.662553 37 H 8.604607 6.548537 6.813254 6.306124 7.047889 38 H 10.066944 8.330086 8.549213 8.270337 8.869588 39 H 8.604211 7.280125 6.942043 7.076632 7.227344 40 H 6.845716 5.148835 4.635762 4.618396 4.802826 41 H 4.016008 3.827850 2.732284 3.865166 3.817025 42 H 5.527474 6.121992 5.430737 6.168615 6.057671 43 H 5.013233 5.061997 4.689608 5.088483 5.348199 44 H 2.726000 1.089814 2.184532 2.816718 4.228151 45 H 3.299220 1.089354 2.176918 2.735602 4.181209 46 H 6.069618 4.220289 2.781829 2.168653 1.091192 47 H 6.848155 4.712036 3.512141 2.171897 1.091935 48 H 5.883317 4.245125 2.833686 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717953 3.027598 2.501118 3.716853 1.398931 22 C 5.973285 4.402619 3.771925 2.452132 2.418947 23 C 6.320349 5.196969 4.266270 1.434246 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764204 10.295914 6.771171 27 C 4.878295 7.245451 6.566110 10.540957 7.384111 28 C 6.127900 8.532493 7.914710 11.877412 8.761558 29 C 6.575928 8.988849 8.556219 12.919445 9.553528 30 C 5.869396 8.216841 7.963502 12.729704 9.095430 31 C 4.530375 6.859196 6.612005 11.484819 7.766193 32 H 6.772554 7.962716 7.060494 8.854801 7.138079 33 H 5.741493 7.651101 7.229807 11.268233 8.081982 34 H 2.451169 4.201302 3.186772 7.100569 3.790048 35 H 2.120159 4.265889 4.331647 9.799381 5.703166 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742417 2.723919 4.581959 2.158009 38 H 6.859626 5.067073 4.644700 2.672084 3.401621 39 H 6.183641 5.870717 4.631880 2.673226 3.401334 40 H 3.782506 4.021675 2.686132 4.591149 2.147611 41 H 4.901216 7.149264 6.296226 9.786981 6.927990 42 H 7.639252 10.054213 9.631883 13.937854 10.623512 43 H 6.509480 8.771558 8.658743 13.616889 9.865590 44 H 3.391319 5.163532 5.013872 9.865013 6.126701 45 H 2.566223 3.952363 3.545709 8.111452 4.479865 46 H 2.769552 4.794066 4.199589 8.596562 5.102658 47 H 2.685486 4.465475 4.391182 9.443537 5.585736 48 H 3.436834 5.699227 5.407526 10.257506 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405813 1.398074 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035572 9.075599 9.032098 7.931304 6.723587 27 C 8.708501 9.616679 9.375181 8.161176 7.077500 28 C 10.088630 10.998332 10.734673 9.499894 8.439020 29 C 10.842942 11.851619 11.714376 10.535091 9.393710 30 C 10.318472 11.425879 11.450530 10.366128 9.137312 31 C 8.964454 10.094441 10.178194 9.144792 7.885526 32 H 7.904217 8.342045 8.066681 7.310050 6.814899 33 H 9.087708 10.044236 10.101198 9.207096 8.159305 34 H 5.113545 6.002993 5.845748 4.732433 3.546466 35 H 6.797441 8.066003 8.394748 7.543189 6.170656 36 H 2.929043 4.246080 5.260282 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271302 9.065233 8.692102 7.425264 6.442480 42 H 11.919789 12.917799 12.752308 11.552671 10.432643 43 H 11.041165 12.200671 12.309058 11.271469 10.010185 44 H 7.081478 8.234127 8.545228 7.775787 6.546572 45 H 5.411420 6.506040 6.802106 6.089290 4.906399 46 H 6.455897 7.444818 7.324640 6.170898 4.939764 47 H 6.780475 7.938243 8.093219 7.130912 5.817618 48 H 7.837394 8.942064 8.944581 7.837197 6.554267 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638035 5.628047 6.451520 7.214102 7.222859 33 H 3.154581 3.663399 4.068298 4.068390 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761195 4.036014 4.987783 5.044221 4.092295 36 H 7.308898 8.320944 9.602675 10.028794 9.212815 37 H 8.334121 9.147341 10.513012 11.153245 10.504682 38 H 10.051031 10.637749 12.021085 12.844285 12.372090 39 H 8.156056 8.202227 9.488782 10.616728 10.588999 40 H 5.909380 6.146858 7.486521 8.491062 8.327095 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982127 4.913690 4.968193 4.034060 45 H 3.460708 4.489029 5.708190 6.127790 5.421315 46 H 3.319659 3.649657 4.729938 5.436244 5.220054 47 H 4.008902 4.725177 5.635933 5.959914 5.408478 48 H 2.672599 3.194820 3.928980 4.239609 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996791 4.958489 0.000000 35 H 2.825993 7.126520 4.790442 3.490807 0.000000 36 H 7.857972 8.771437 8.579792 5.241507 5.210260 37 H 9.129035 8.364910 9.264283 5.641461 6.806732 38 H 11.025361 9.094097 10.880897 7.025235 8.932640 39 H 9.443134 7.358051 9.480519 5.016891 8.082119 40 H 7.133621 6.456041 7.577552 2.763023 5.631871 41 H 3.363282 5.287722 4.219916 3.180649 4.520104 42 H 3.383830 7.994889 4.832788 6.932983 6.050642 43 H 2.132291 8.009857 4.112021 6.554896 4.560610 44 H 2.795304 5.157570 2.687344 3.642215 2.566854 45 H 4.096928 4.596040 3.788582 2.556635 3.026870 46 H 4.243616 7.405477 6.247121 2.661298 3.059937 47 H 4.431362 8.590066 6.841757 3.892245 2.515893 48 H 3.072652 7.889562 5.747165 3.761478 2.474080 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282189 4.950988 4.296782 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821452 10.108616 7.363636 5.465923 42 H 11.090124 12.235549 13.915616 11.593443 9.509811 43 H 9.718457 11.143407 13.114937 11.547324 9.242518 44 H 6.059218 7.091785 9.038682 8.290320 6.108969 45 H 4.860853 5.513430 7.322375 6.659506 4.598446 46 H 5.801910 6.886812 8.469235 6.397717 4.060271 47 H 5.352700 6.962117 8.866993 7.550205 5.159892 48 H 6.692478 8.111257 9.929689 8.104822 5.718814 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967129 4.508140 0.000000 45 H 4.571881 7.185466 6.066507 1.770685 0.000000 46 H 3.490943 6.390447 6.053694 4.763557 4.408170 47 H 4.893976 6.873569 5.987130 4.914538 4.827103 48 H 3.557183 5.135107 4.549731 4.420186 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778360953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000017 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2054. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2849 2394. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 -0.000000003 -0.000000197 2 9 0.000000257 0.000000705 0.000000383 3 9 0.000000069 0.000000669 0.000000142 4 8 -0.000000087 -0.000000017 0.000000012 5 7 0.000000284 -0.000000242 0.000000349 6 7 0.000000254 -0.000000167 0.000000370 7 7 0.000000611 -0.000000241 0.000000674 8 7 -0.000000129 -0.000000025 -0.000000279 9 7 -0.000000436 -0.000001505 -0.000000674 10 6 0.000000447 -0.000000283 0.000000498 11 6 0.000000416 0.000000209 0.000000702 12 6 0.000000134 0.000000033 0.000000254 13 6 0.000000053 0.000000336 -0.000000029 14 6 -0.000000015 0.000000284 -0.000000014 15 6 -0.000000244 0.000000467 -0.000000261 16 6 -0.000000242 0.000000258 -0.000000210 17 6 -0.000000052 0.000000086 -0.000000109 18 6 -0.000000235 -0.000000327 -0.000000088 19 6 -0.000000593 -0.000001144 -0.000000762 20 6 -0.000000151 -0.000000474 -0.000000427 21 6 -0.000000216 -0.000000871 -0.000000305 22 6 -0.000000124 -0.000000934 -0.000000488 23 6 -0.000000401 -0.000000983 -0.000000570 24 6 -0.000000418 -0.000000875 -0.000000344 25 6 -0.000000267 -0.000000396 -0.000000307 26 6 0.000000217 0.000000449 0.000000242 27 6 -0.000000001 0.000000487 0.000000172 28 6 0.000000110 0.000000654 0.000000202 29 6 0.000000262 0.000000863 0.000000323 30 6 0.000000240 0.000000876 0.000000366 31 6 0.000000255 0.000000615 0.000000402 32 1 0.000000375 -0.000000535 0.000000508 33 1 0.000000440 0.000000241 0.000000636 34 1 0.000000063 -0.000000035 -0.000000026 35 1 0.000000127 0.000000622 0.000000163 36 1 -0.000000162 -0.000000162 -0.000000223 37 1 -0.000000215 -0.000000601 -0.000000255 38 1 -0.000000281 -0.000001061 -0.000000494 39 1 -0.000000456 -0.000000868 -0.000000589 40 1 -0.000000319 -0.000000451 -0.000000464 41 1 0.000000020 0.000000313 0.000000008 42 1 0.000000238 0.000001033 0.000000377 43 1 0.000000326 0.000001057 0.000000460 44 1 0.000000306 0.000000241 0.000000417 45 1 0.000000261 -0.000000005 0.000000253 46 1 -0.000000305 0.000000421 -0.000000355 47 1 -0.000000274 0.000000587 -0.000000296 48 1 -0.000000165 0.000000700 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000069 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 70 105 DE= 1.32D-11 DEPred=-3.80D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00261 0.00296 0.00340 0.00383 0.00781 Eigenvalues --- 0.00833 0.01018 0.01088 0.01567 0.01664 Eigenvalues --- 0.01828 0.01929 0.02022 0.02103 0.02125 Eigenvalues --- 0.02176 0.02190 0.02206 0.02223 0.02230 Eigenvalues --- 0.02237 0.02245 0.02258 0.02264 0.02274 Eigenvalues --- 0.02287 0.02299 0.02324 0.02345 0.02435 Eigenvalues --- 0.02517 0.02721 0.03165 0.03335 0.04432 Eigenvalues --- 0.04831 0.04994 0.05134 0.05430 0.05533 Eigenvalues --- 0.05610 0.05971 0.06685 0.06947 0.07154 Eigenvalues --- 0.07400 0.08491 0.08662 0.09534 0.12425 Eigenvalues --- 0.14920 0.15371 0.15561 0.15873 0.15939 Eigenvalues --- 0.15980 0.15997 0.16002 0.16003 0.16008 Eigenvalues --- 0.16018 0.16057 0.16136 0.17465 0.17950 Eigenvalues --- 0.19011 0.19139 0.20444 0.21925 0.22086 Eigenvalues --- 0.22771 0.22949 0.23058 0.23496 0.23585 Eigenvalues --- 0.23860 0.24224 0.24536 0.24796 0.24960 Eigenvalues --- 0.24993 0.25088 0.25769 0.26252 0.26754 Eigenvalues --- 0.28051 0.29170 0.29599 0.30158 0.30862 Eigenvalues --- 0.33114 0.33827 0.34225 0.34509 0.34700 Eigenvalues --- 0.34731 0.34979 0.35054 0.35370 0.35488 Eigenvalues --- 0.35532 0.35575 0.35596 0.35608 0.35623 Eigenvalues --- 0.35949 0.36068 0.36205 0.36497 0.36866 Eigenvalues --- 0.38410 0.40510 0.40819 0.42686 0.43056 Eigenvalues --- 0.43352 0.43782 0.45818 0.46132 0.46241 Eigenvalues --- 0.47298 0.47377 0.47654 0.47829 0.48188 Eigenvalues --- 0.48549 0.49357 0.50864 0.51123 0.51605 Eigenvalues --- 0.52499 0.53648 0.53996 0.55700 0.60042 Eigenvalues --- 0.64197 0.67252 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.51723302D-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= 2.61291811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64039 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00001 0.00001 3.11364 D3 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 0.00000 0.00000 -0.00000 -0.00000 -0.85314 D7 -2.95110 -0.00000 0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11651 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.354054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927024 6.670893 2 9 0 -1.997757 10.815090 2.821747 3 9 0 2.359745 9.388045 -0.061912 4 8 0 1.085625 8.421239 4.461234 5 7 0 1.126771 11.192984 5.092107 6 7 0 2.133670 10.914654 5.950887 7 7 0 2.715829 12.606090 4.574906 8 7 0 -0.490484 7.381933 6.489618 9 7 0 3.766030 4.254071 11.994203 10 6 0 3.058701 11.785222 5.601515 11 6 0 1.495592 12.200622 4.282499 12 6 0 -0.102813 10.427996 5.112370 13 6 0 -0.055575 9.191727 4.175585 14 6 0 -1.349482 8.336412 4.371341 15 6 0 -1.363214 7.113826 3.443057 16 6 0 -1.475575 7.878472 5.801367 17 6 0 -2.192673 7.231320 8.033138 18 6 0 -0.873235 7.015049 7.765430 19 6 0 2.984002 4.723201 11.281808 20 6 0 0.122014 6.432875 8.683170 21 6 0 -0.114145 6.374124 10.060771 22 6 0 0.817843 5.812389 10.915237 23 6 0 2.013698 5.303864 10.399538 24 6 0 2.264834 5.364892 9.026417 25 6 0 1.323774 5.925797 8.179832 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174698 9.300938 1.960739 28 6 0 1.276530 9.742011 0.653132 29 6 0 0.310461 10.530605 0.055140 30 6 0 -0.801524 10.887483 0.807236 31 6 0 -0.900507 10.445491 2.113005 32 1 0 4.012331 11.835288 6.108004 33 1 0 0.851225 12.602840 3.514210 34 1 0 0.925571 7.985648 5.320492 35 1 0 -2.207849 8.969387 4.137411 36 1 0 -2.742829 7.006219 8.933926 37 1 0 -1.027323 6.785514 10.475284 38 1 0 0.628414 5.772811 11.981488 39 1 0 3.192713 4.971072 8.628293 40 1 0 1.513359 5.968215 7.114578 41 1 0 1.952443 8.686512 2.392892 42 1 0 0.429442 10.854614 -0.971498 43 1 0 -1.592427 11.502722 0.395398 44 1 0 -0.928570 11.082707 4.834567 45 1 0 -0.245213 10.104488 6.142786 46 1 0 -0.478089 6.499642 3.616354 47 1 0 -2.251511 6.506131 3.627329 48 1 0 -1.372640 7.422595 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797597 0.000000 5 N 5.476891 3.880723 5.598388 2.842933 0.000000 6 N 5.963114 5.183640 6.207689 3.087812 1.352338 7 N 7.660943 5.338459 5.655325 4.492601 2.188486 8 N 2.551573 5.245161 7.420972 2.771032 4.369515 9 N 9.342946 12.664997 13.178969 9.016401 10.136722 10 C 7.242483 5.851157 6.189459 4.063207 2.083890 11 C 6.630849 4.031996 5.247024 3.805752 1.344183 12 C 4.116095 2.997934 5.823992 2.421453 1.448273 13 C 4.044521 2.870585 4.881464 1.406267 2.498596 14 C 2.846560 2.994219 5.875204 2.438242 3.848550 15 C 3.699065 3.806314 5.596186 2.956827 5.055583 16 C 1.735330 4.215985 7.167044 2.941138 4.273317 17 C 1.718774 6.327717 9.534454 4.992158 5.946693 18 C 2.540405 6.335998 8.794916 4.090503 5.348067 19 C 8.188604 11.554292 12.281304 7.987461 9.144386 20 C 3.985330 7.619286 9.498259 4.765174 6.046810 21 C 4.700654 8.699060 10.847698 6.081525 7.031992 22 C 6.073185 9.922661 11.647341 6.966488 7.934424 23 C 6.759169 10.192561 11.235756 6.770731 7.977293 24 C 6.291674 9.293669 9.939441 5.618958 7.123247 25 C 4.977411 7.977896 8.999263 4.484631 6.108692 26 C 5.271426 2.370688 3.620220 2.358993 3.017030 27 C 6.426981 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832707 3.614266 2.349193 4.946106 5.145497 30 C 6.919360 2.344028 3.605184 4.795350 4.708691 31 C 5.605978 1.357526 4.059273 3.681915 3.680170 32 H 8.027197 6.925421 6.840169 4.788861 3.125870 33 H 6.817609 3.433986 5.039761 4.293901 2.133864 34 H 4.129600 4.774444 5.744027 0.976566 3.221746 35 H 2.845340 2.276341 6.218721 3.354445 4.120135 36 H 2.454349 7.240260 10.612938 6.055107 6.874764 37 H 4.424470 8.703784 11.370044 6.580953 7.283166 38 H 6.770438 10.780640 12.692947 7.986077 8.780103 39 H 7.115400 9.737017 9.783821 5.805847 7.448820 40 H 4.918649 7.365361 7.994599 3.638753 5.615875 41 H 6.570626 4.507643 2.585363 2.258270 3.774904 42 H 8.864408 4.503506 2.589255 5.988862 6.112942 43 H 7.354132 2.554271 4.505625 5.761816 5.435904 44 H 4.186247 2.294826 6.136807 3.358537 2.074346 45 H 3.532771 3.821736 6.767375 2.726183 2.042324 46 H 4.196422 4.643693 5.470449 2.617549 5.175025 47 H 3.436263 4.390954 6.571119 3.936943 5.960282 48 H 4.593234 3.475725 4.882342 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421712 0.000000 9 N 9.140549 11.220745 7.629016 0.000000 10 C 1.317434 1.358423 5.724893 9.903787 0.000000 11 C 2.200994 1.318668 5.660003 11.303669 2.087024 12 C 2.437581 3.602458 3.365353 10.022221 3.475126 13 C 3.303478 4.415656 2.969722 10.005793 4.296302 14 C 4.612445 5.899013 2.477096 10.046990 5.730594 15 C 5.741403 6.934309 3.180420 10.373497 6.784852 16 C 4.718835 6.436027 1.300248 8.886052 5.988513 17 C 6.051443 8.058593 2.302734 7.749850 7.363949 18 C 5.247948 7.370249 1.381593 6.857718 6.549595 19 C 8.214369 10.353472 6.488913 1.157220 9.063302 20 C 5.621252 7.855845 2.467293 5.384142 6.838739 21 C 6.523820 8.771595 3.729671 4.825820 7.696227 22 C 7.239425 9.484541 4.874555 3.504900 8.302519 23 C 7.161414 9.367061 5.086922 2.591465 8.131485 24 C 6.346334 8.512009 4.253891 3.506460 7.319892 25 C 5.523841 7.717488 2.875533 4.827909 6.632537 26 C 4.034172 4.378970 4.429816 11.345653 4.667258 27 C 4.409647 4.486980 5.192895 11.526329 4.793369 28 C 5.493268 5.065062 6.538874 12.842702 5.642459 29 C 6.183156 5.524646 7.208201 13.923974 6.315786 30 C 5.922267 5.433297 6.683942 13.784517 6.220320 31 C 4.914843 4.879245 5.358008 12.559790 5.444255 32 H 2.098004 2.150684 6.344553 9.601190 1.080948 33 H 3.229865 2.145189 6.157199 12.251870 3.146155 34 H 3.230476 5.010929 1.933013 8.156672 4.366461 35 H 5.091320 6.136743 3.316961 10.938492 6.148908 36 H 6.924928 8.953020 3.344976 7.700964 8.222019 37 H 6.892884 9.094216 4.065642 5.629525 8.089889 38 H 8.066752 10.291184 5.831110 3.485881 9.097222 39 H 6.604259 8.657417 4.894091 3.488858 7.457344 40 H 5.119201 7.208139 2.530724 5.641237 6.206047 41 H 4.201999 4.550499 4.944996 10.729437 4.595767 42 H 7.129334 6.249627 8.280944 14.926801 7.140275 43 H 6.715138 6.103015 7.438729 14.689734 6.986878 44 H 3.263698 3.958506 4.077602 10.951252 4.120688 45 H 2.520372 4.181391 2.755495 9.195462 3.746157 46 H 5.635926 6.957633 3.005701 9.656267 6.662365 47 H 6.638058 7.923502 3.472887 10.549273 7.743679 48 H 6.092837 6.951968 4.187341 11.338528 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562068 1.535127 0.000000 16 C 5.460381 2.976451 2.526698 1.506845 2.481720 17 C 7.236336 4.808029 4.826085 3.916754 4.665903 18 C 6.680742 4.390955 4.277088 3.673235 4.351178 19 C 10.349758 8.951819 8.927774 8.921263 9.276820 20 C 7.383733 5.363036 5.287828 4.937674 5.488932 21 C 8.362282 6.396928 6.525161 6.143798 6.775062 22 C 9.233746 7.471593 7.589841 7.341020 7.892035 23 C 9.233193 7.660972 7.624628 7.539661 7.941796 24 C 8.356057 6.823529 6.599965 6.600224 6.884433 25 C 7.388650 5.631542 5.348168 5.240417 5.573899 26 C 3.311828 2.515273 1.525466 2.537207 2.998826 27 C 3.728500 3.582607 2.535950 3.621159 3.663567 28 C 4.389198 4.717835 3.805916 4.764108 4.653954 29 C 4.697239 5.075125 4.347947 5.118543 5.094463 30 C 4.367898 4.385601 3.844190 4.417132 4.637190 31 C 3.678109 3.103677 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222119 6.633791 7.634831 33 H 1.080397 2.862560 3.591016 4.876494 5.919297 34 H 4.378168 2.658186 1.930825 2.489938 3.085996 35 H 4.917052 2.740303 2.164064 1.091867 2.153751 36 H 8.159768 5.769102 5.885541 4.952577 5.662558 37 H 8.604596 6.548530 6.813249 6.306124 7.047896 38 H 10.066935 8.330079 8.549207 8.270336 8.869594 39 H 8.604216 7.280126 6.942040 7.076630 7.227347 40 H 6.845720 5.148835 4.635760 4.618395 4.802829 41 H 4.016005 3.827846 2.732284 3.865170 3.817037 42 H 5.527468 6.121989 5.430737 6.168617 6.057674 43 H 5.013231 5.061997 4.689608 5.088483 5.348193 44 H 2.726000 1.089814 2.184532 2.816715 4.228148 45 H 3.299219 1.089354 2.176918 2.735603 4.181210 46 H 6.069624 4.220292 2.781831 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883320 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266269 1.434245 2.792678 24 C 5.541633 4.933510 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486975 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295907 6.771166 27 C 4.878296 7.245449 6.566107 10.540947 7.384105 28 C 6.127901 8.532493 7.914708 11.877401 8.761553 29 C 6.575930 8.988850 8.556217 12.919436 9.553523 30 C 5.869397 8.216841 7.963501 12.729698 9.095426 31 C 4.530375 6.859196 6.612003 11.484814 7.766190 32 H 6.772557 7.962710 7.060490 8.854800 7.138075 33 H 5.741492 7.651095 7.229802 11.268230 8.081978 34 H 2.451168 4.201298 3.186767 7.100562 3.790041 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782504 4.021674 2.686132 4.591149 2.147611 41 H 4.901218 7.149262 6.296222 9.786969 6.927983 42 H 7.639254 10.054214 9.631882 13.937844 10.623507 43 H 6.509480 8.771559 8.658743 13.616884 9.865588 44 H 3.391317 5.163526 5.013867 9.865011 6.126696 45 H 2.566223 3.952357 3.545704 8.111450 4.479860 46 H 2.769555 4.794073 4.199598 8.596569 5.102667 47 H 2.685486 4.465480 4.391187 9.443542 5.585742 48 H 3.436835 5.699230 5.407530 10.257511 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075593 9.032092 7.931299 6.723582 27 C 8.708494 9.616670 9.375172 8.161168 7.077494 28 C 10.088623 10.998324 10.734664 9.499886 8.439013 29 C 10.842937 11.851612 11.714367 10.535083 9.393704 30 C 10.318469 11.425874 11.450525 10.366122 9.137307 31 C 8.964451 10.094436 10.178189 9.144787 7.885521 32 H 7.904207 8.342036 8.066678 7.310056 6.814903 33 H 9.087701 10.044229 10.101194 9.207096 8.159303 34 H 5.113537 6.002985 5.845741 4.732427 3.546460 35 H 6.797439 8.066001 8.394745 7.543187 6.170654 36 H 2.929045 4.246082 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271294 9.065223 8.692091 7.425255 6.442473 42 H 11.919784 12.917792 12.752300 11.552663 10.432637 43 H 11.041163 12.200668 12.309053 11.271465 10.010182 44 H 7.081472 8.234121 8.545225 7.775786 6.546569 45 H 5.411414 6.506035 6.802103 6.089289 4.906397 46 H 6.455906 7.444827 7.324648 6.170905 4.939771 47 H 6.780482 7.938250 8.093223 7.130915 5.817623 48 H 7.837399 8.942069 8.944586 7.837202 6.554273 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628046 6.451516 7.214097 7.222858 33 H 3.154580 3.663395 4.068292 4.068384 3.605792 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308897 8.320943 9.602675 10.028795 9.212815 37 H 8.334116 9.147335 10.513006 11.153241 10.504679 38 H 10.051025 10.637740 12.021075 12.844278 12.372085 39 H 8.156050 8.202219 9.488773 10.616720 10.588993 40 H 5.909376 6.146852 7.486516 8.491056 8.327091 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982125 4.913688 4.968192 4.034061 45 H 3.460707 4.489026 5.708186 6.127788 5.421314 46 H 3.319657 3.649661 4.729940 5.436242 5.220048 47 H 4.008904 4.725186 5.635942 5.959919 5.408477 48 H 2.672602 3.194833 3.928992 4.239614 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482865 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996799 4.958492 0.000000 35 H 2.825994 7.126518 4.790437 3.490808 0.000000 36 H 7.857971 8.771428 8.579785 5.241502 5.210259 37 H 9.129032 8.364895 9.264274 5.641454 6.806731 38 H 11.025357 9.094083 10.880888 7.025227 8.932638 39 H 9.443129 7.358063 9.480522 5.016886 8.082117 40 H 7.133617 6.456052 7.577554 2.763020 5.631869 41 H 3.363282 5.287721 4.219913 3.180648 4.520110 42 H 3.383830 7.994884 4.832781 6.932983 6.050647 43 H 2.132291 8.009856 4.112018 6.554897 4.560613 44 H 2.795305 5.157570 2.687344 3.642216 2.566846 45 H 4.096929 4.596038 3.788581 2.556635 3.026866 46 H 4.243609 7.405493 6.247122 2.661308 3.059937 47 H 4.431359 8.590075 6.841756 3.892252 2.515894 48 H 3.072646 7.889574 5.747164 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282189 4.950988 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821444 10.108604 7.363627 5.465918 42 H 11.090125 12.235545 13.915608 11.593435 9.509806 43 H 9.718458 11.143406 13.114934 11.547319 9.242514 44 H 6.059211 7.091778 9.038676 8.290320 6.108969 45 H 4.860846 5.513422 7.322369 6.659507 4.598447 46 H 5.801917 6.886821 8.469244 6.397722 4.060278 47 H 5.352705 6.962125 8.867000 7.550207 5.159895 48 H 6.692481 8.111262 9.929694 8.104826 5.718819 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571876 7.185463 6.066508 1.770685 0.000000 46 H 3.490952 6.390445 6.053686 4.763556 4.408175 47 H 4.893989 6.873575 5.987127 4.914534 4.827103 48 H 3.557201 5.135112 4.549723 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781526416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000014 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 452. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2940 2802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000208 -0.000000072 2 9 0.000000233 0.000000719 0.000000398 3 9 0.000000081 0.000000599 0.000000083 4 8 -0.000000025 0.000000017 -0.000000060 5 7 0.000000216 0.000000157 0.000000517 6 7 0.000000462 -0.000000492 0.000000393 7 7 0.000000400 -0.000000053 0.000000700 8 7 -0.000000062 -0.000000052 -0.000000179 9 7 -0.000000475 -0.000001449 -0.000000660 10 6 0.000000278 -0.000000385 0.000000456 11 6 0.000000533 -0.000000049 0.000000421 12 6 0.000000207 0.000000089 0.000000366 13 6 0.000000110 0.000000256 0.000000155 14 6 -0.000000013 0.000000369 0.000000011 15 6 -0.000000261 0.000000584 -0.000000229 16 6 -0.000000141 0.000000281 -0.000000106 17 6 -0.000000150 -0.000000149 -0.000000273 18 6 -0.000000249 -0.000000290 -0.000000090 19 6 -0.000000429 -0.000001258 -0.000000686 20 6 -0.000000251 -0.000000475 -0.000000386 21 6 -0.000000243 -0.000000704 -0.000000321 22 6 -0.000000253 -0.000001028 -0.000000437 23 6 -0.000000398 -0.000000989 -0.000000453 24 6 -0.000000372 -0.000000731 -0.000000527 25 6 -0.000000220 -0.000000582 -0.000000448 26 6 0.000000139 0.000000495 0.000000135 27 6 0.000000051 0.000000455 0.000000095 28 6 0.000000067 0.000000698 0.000000231 29 6 0.000000221 0.000000837 0.000000293 30 6 0.000000276 0.000000907 0.000000381 31 6 0.000000300 0.000000674 0.000000317 32 1 0.000000393 -0.000000567 0.000000497 33 1 0.000000509 0.000000268 0.000000656 34 1 -0.000000128 0.000000036 -0.000000092 35 1 0.000000093 0.000000552 0.000000074 36 1 -0.000000154 -0.000000209 -0.000000237 37 1 -0.000000211 -0.000000660 -0.000000279 38 1 -0.000000313 -0.000001099 -0.000000462 39 1 -0.000000383 -0.000000823 -0.000000584 40 1 -0.000000290 -0.000000383 -0.000000400 41 1 -0.000000009 0.000000293 0.000000016 42 1 0.000000241 0.000001007 0.000000379 43 1 0.000000319 0.000001055 0.000000504 44 1 0.000000326 0.000000236 0.000000419 45 1 0.000000170 -0.000000039 0.000000272 46 1 -0.000000193 0.000000374 -0.000000306 47 1 -0.000000224 0.000000612 -0.000000312 48 1 -0.000000139 0.000000685 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000080 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 52 70 106 DE= 3.64D-12 DEPred=-7.35D-12 R=-4.95D-01 Trust test=-4.95D-01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00259 0.00294 0.00379 0.00546 0.00784 Eigenvalues --- 0.00857 0.01031 0.01115 0.01623 0.01668 Eigenvalues --- 0.01829 0.01940 0.02043 0.02106 0.02126 Eigenvalues --- 0.02176 0.02191 0.02209 0.02222 0.02230 Eigenvalues --- 0.02237 0.02247 0.02258 0.02264 0.02274 Eigenvalues --- 0.02290 0.02300 0.02342 0.02365 0.02450 Eigenvalues --- 0.02522 0.02729 0.03115 0.03340 0.04444 Eigenvalues --- 0.04856 0.05084 0.05150 0.05452 0.05543 Eigenvalues --- 0.05613 0.05971 0.06683 0.06961 0.07242 Eigenvalues --- 0.07800 0.08475 0.08709 0.09548 0.12434 Eigenvalues --- 0.14956 0.15522 0.15576 0.15869 0.15934 Eigenvalues --- 0.15980 0.15997 0.16003 0.16003 0.16008 Eigenvalues --- 0.16019 0.16056 0.16148 0.17431 0.17931 Eigenvalues --- 0.19044 0.19159 0.20537 0.21905 0.22074 Eigenvalues --- 0.22756 0.22940 0.23082 0.23490 0.23685 Eigenvalues --- 0.23884 0.24210 0.24529 0.24786 0.24964 Eigenvalues --- 0.24999 0.25105 0.25762 0.26258 0.26776 Eigenvalues --- 0.28012 0.29259 0.29600 0.30100 0.30737 Eigenvalues --- 0.33107 0.33858 0.34322 0.34503 0.34702 Eigenvalues --- 0.34726 0.34970 0.35068 0.35373 0.35486 Eigenvalues --- 0.35532 0.35572 0.35594 0.35608 0.35625 Eigenvalues --- 0.35940 0.36056 0.36225 0.36530 0.36855 Eigenvalues --- 0.38447 0.40523 0.40753 0.42721 0.43038 Eigenvalues --- 0.43292 0.43786 0.45915 0.46141 0.46205 Eigenvalues --- 0.47264 0.47302 0.47690 0.47802 0.48158 Eigenvalues --- 0.48547 0.49264 0.50797 0.51116 0.51604 Eigenvalues --- 0.52452 0.53565 0.53975 0.55713 0.60074 Eigenvalues --- 0.64063 0.67301 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.35815096D-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= 2.58815379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.939693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976565 7.926991 6.670881 2 9 0 -1.997748 10.815111 2.821761 3 9 0 2.359722 9.388023 -0.061926 4 8 0 1.085621 8.421228 4.461227 5 7 0 1.126789 11.192973 5.092106 6 7 0 2.133694 10.914631 5.950876 7 7 0 2.715853 12.606071 4.574900 8 7 0 -0.490485 7.381942 6.489621 9 7 0 3.766037 4.254116 11.994222 10 6 0 3.058728 11.785194 5.601501 11 6 0 1.495611 12.200612 4.282501 12 6 0 -0.102799 10.427993 5.112374 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349487 8.336420 4.371343 15 6 0 -1.363233 7.113839 3.443053 16 6 0 -1.475578 7.878472 5.801367 17 6 0 -2.192684 7.231285 8.033126 18 6 0 -0.873241 7.015039 7.765427 19 6 0 2.984008 4.723236 11.281822 20 6 0 0.122010 6.432874 8.683171 21 6 0 -0.114172 6.374082 10.060766 22 6 0 0.817819 5.812358 10.915236 23 6 0 2.013700 5.303886 10.399548 24 6 0 2.264860 5.364954 9.026433 25 6 0 1.323797 5.925848 8.179843 26 6 0 0.065311 9.651162 2.725981 27 6 0 1.174688 9.300929 1.960732 28 6 0 1.276515 9.742002 0.653125 29 6 0 0.310452 10.530606 0.055140 30 6 0 -0.801525 10.887494 0.807243 31 6 0 -0.900505 10.445502 2.113012 32 1 0 4.012363 11.835251 6.107982 33 1 0 0.851240 12.602839 3.514219 34 1 0 0.925570 7.985646 5.320490 35 1 0 -2.207849 8.969404 4.137421 36 1 0 -2.742845 7.006168 8.933907 37 1 0 -1.027372 6.785431 10.475272 38 1 0 0.628370 5.772748 11.981482 39 1 0 3.192760 4.971176 8.628317 40 1 0 1.513401 5.968296 7.114594 41 1 0 1.952429 8.686494 2.392880 42 1 0 0.429429 10.854614 -0.971499 43 1 0 -1.592425 11.502742 0.395410 44 1 0 -0.928553 11.082710 4.834578 45 1 0 -0.245196 10.104482 6.142790 46 1 0 -0.478110 6.499649 3.616341 47 1 0 -2.251532 6.506149 3.627328 48 1 0 -1.372664 7.422613 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910708 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650613 4.233874 4.797598 0.000000 5 N 5.476923 3.880719 5.598395 2.842934 0.000000 6 N 5.963149 5.183636 6.207690 3.087809 1.352338 7 N 7.660976 5.338452 5.655336 4.492604 2.188486 8 N 2.551573 5.245159 7.420972 2.771031 4.369506 9 N 9.342946 12.664988 13.178978 9.016400 10.136694 10 C 7.242518 5.851151 6.189463 4.063206 2.083890 11 C 6.630879 4.031989 5.247036 3.805756 1.344183 12 C 4.116125 2.997933 5.823996 2.421454 1.448273 13 C 4.044532 2.870585 4.881464 1.406267 2.498596 14 C 2.846558 2.994220 5.875200 2.438242 3.848550 15 C 3.699045 3.806314 5.596176 2.956828 5.055583 16 C 1.735330 4.215989 7.167041 2.941139 4.273322 17 C 1.718774 6.327727 9.534453 4.992165 5.946719 18 C 2.540405 6.336001 8.794917 4.090507 5.348074 19 C 8.188604 11.554283 12.281311 7.987461 9.144361 20 C 3.985330 7.619284 9.498262 4.765176 6.046806 21 C 4.700653 8.699069 10.847714 6.081542 7.032018 22 C 6.073184 9.922665 11.647357 6.966502 7.934439 23 C 6.759170 10.192555 11.235762 6.770731 7.977273 24 C 6.291676 9.293653 9.939434 5.618943 7.123197 25 C 4.977414 7.977882 8.999254 4.484613 6.108645 26 C 5.271434 2.370688 3.620220 2.358994 3.017030 27 C 6.426983 3.619180 2.345856 2.652221 3.658911 28 C 7.589226 4.071283 1.345338 4.035161 4.672504 29 C 7.832709 3.614266 2.349193 4.946106 5.145500 30 C 6.919366 2.344028 3.605184 4.795351 4.708690 31 C 5.605988 1.357526 4.059273 3.681915 3.680168 32 H 8.027233 6.925415 6.840170 4.788859 3.125869 33 H 6.817637 3.433978 5.039780 4.293906 2.133865 34 H 4.129607 4.774443 5.744028 0.976566 3.221738 35 H 2.845342 2.276343 6.218719 3.354444 4.120133 36 H 2.454348 7.240273 10.612937 6.055115 6.874797 37 H 4.424466 8.703803 11.370068 6.580981 7.283221 38 H 6.770436 10.780650 12.692970 7.986098 8.780134 39 H 7.115403 9.736993 9.783804 5.805819 7.448743 40 H 4.918654 7.365338 7.994576 3.638712 5.615797 41 H 6.570626 4.507643 2.585363 2.258270 3.774910 42 H 8.864409 4.503506 2.589255 5.988862 6.112946 43 H 7.354140 2.554271 4.505625 5.761816 5.435903 44 H 4.186278 2.294824 6.136812 3.358537 2.074346 45 H 3.532807 3.821736 6.767378 2.726182 2.042325 46 H 4.196403 4.643692 5.470434 2.617548 5.175025 47 H 3.436231 4.390957 6.571108 3.936942 5.960282 48 H 4.593215 3.475724 4.882333 3.362096 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433560 6.421705 0.000000 9 N 9.140516 11.220712 7.629018 0.000000 10 C 1.317434 1.358422 5.724885 9.903752 0.000000 11 C 2.200994 1.318668 5.659995 11.303640 2.087024 12 C 2.437581 3.602458 3.365343 10.022199 3.475126 13 C 3.303476 4.415656 2.969719 10.005788 4.296300 14 C 4.612444 5.899012 2.477098 10.046994 5.730592 15 C 5.741401 6.934309 3.180432 10.373520 6.784851 16 C 4.718840 6.436032 1.300248 8.886054 5.988519 17 C 6.051475 8.058622 2.302734 7.749851 7.363982 18 C 5.247958 7.370258 1.381593 6.857718 6.549606 19 C 8.214340 10.353444 6.488914 1.157220 9.063271 20 C 5.621249 7.855843 2.467294 5.384142 6.838738 21 C 6.523855 8.771628 3.729674 4.825820 7.696264 22 C 7.239446 9.484563 4.874558 3.504900 8.302543 23 C 7.161392 9.367040 5.086923 2.591465 8.131463 24 C 6.346271 8.511951 4.253890 3.506461 7.319827 25 C 5.523783 7.717436 2.875531 4.827910 6.632479 26 C 4.034168 4.378969 4.429815 11.345650 4.667254 27 C 4.409645 4.486985 5.192894 11.526332 4.793368 28 C 5.493267 5.065068 6.538874 12.842706 5.642459 29 C 6.183154 5.524649 7.208200 13.923976 6.315785 30 C 5.922263 5.433295 6.683941 13.784514 6.220316 31 C 4.914839 4.879241 5.358006 12.559785 5.444250 32 H 2.098004 2.150684 6.344545 9.601151 1.080948 33 H 3.229866 2.145189 6.157192 12.251844 3.146155 34 H 3.230465 5.010923 1.933013 8.156670 4.366452 35 H 5.091318 6.136740 3.316960 10.938491 6.148906 36 H 6.924968 8.953058 3.344976 7.700965 8.222060 37 H 6.892952 9.094283 4.065647 5.629523 8.089963 38 H 8.066794 10.291227 5.831113 3.485880 9.097270 39 H 6.604162 8.657324 4.894089 3.488859 7.457240 40 H 5.119104 7.208051 2.530721 5.641237 6.205948 41 H 4.201998 4.550507 4.944995 10.729442 4.595769 42 H 7.129333 6.249630 8.280943 14.926803 7.140274 43 H 6.715135 6.103010 7.438728 14.689729 6.986872 44 H 3.263699 3.958505 4.077592 10.951227 4.120688 45 H 2.520375 4.181392 2.755482 9.195435 3.746158 46 H 5.635924 6.957631 3.005717 9.656298 6.662363 47 H 6.638057 7.923501 3.472899 10.549299 7.743678 48 H 6.092836 6.951967 4.187352 11.338553 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460386 2.976455 2.526699 1.506845 2.481719 17 C 7.236361 4.808051 4.826094 3.916754 4.665892 18 C 6.680749 4.390959 4.277091 3.673237 4.351181 19 C 10.349733 8.951799 8.927769 8.921266 9.276841 20 C 7.383730 5.363031 5.287828 4.937676 5.488942 21 C 8.362309 6.396945 6.525175 6.143802 6.775066 22 C 9.233762 7.471601 7.589851 7.341024 7.892044 23 C 9.233174 7.660956 7.624625 7.539665 7.941815 24 C 8.356007 6.823490 6.599948 6.600225 6.884460 25 C 7.388604 5.631505 5.348150 5.240418 5.573924 26 C 3.311829 2.515273 1.525467 2.537206 2.998823 27 C 3.728507 3.582609 2.535950 3.621157 3.663560 28 C 4.389207 4.717838 3.805916 4.764105 4.653946 29 C 4.697244 5.075128 4.347948 5.118540 5.094455 30 C 4.367897 4.385603 3.844191 4.417131 4.637185 31 C 3.678106 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222116 6.633789 7.634829 33 H 1.080397 2.862560 3.591018 4.876494 5.919297 34 H 4.378163 2.658179 1.930824 2.489940 3.086006 35 H 4.917049 2.740301 2.164063 1.091867 2.153751 36 H 8.159800 5.769128 5.885551 4.952576 5.662544 37 H 8.604653 6.548570 6.813274 6.306130 7.047891 38 H 10.066969 8.330099 8.549223 8.270342 8.869598 39 H 8.604137 7.280069 6.942013 7.076631 7.227381 40 H 6.845643 5.148775 4.635726 4.618394 4.802864 41 H 4.016015 3.827849 2.732284 3.865167 3.817030 42 H 5.527474 6.121992 5.430737 6.168614 6.057665 43 H 5.013229 5.061998 4.689609 5.088482 5.348189 44 H 2.725999 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069623 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171898 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254609 5.764204 10.295905 6.771167 27 C 4.878295 7.245452 6.566109 10.540950 7.384107 28 C 6.127900 8.532494 7.914709 11.877405 8.761555 29 C 6.575929 8.988853 8.556218 12.919437 9.553525 30 C 5.869398 8.216847 7.963503 12.729695 9.095427 31 C 4.530377 6.859203 6.612006 11.484809 7.766190 32 H 6.772563 7.962744 7.060502 8.854767 7.138075 33 H 5.741496 7.651117 7.229808 11.268208 8.081974 34 H 2.451171 4.201305 3.186772 7.100561 3.790043 35 H 2.120158 4.265889 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742411 2.723919 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183640 5.870720 4.631880 2.673226 3.401334 40 H 3.782504 4.021680 2.686134 4.591149 2.147611 41 H 4.901215 7.149264 6.296224 9.786974 6.927986 42 H 7.639253 10.054216 9.631883 13.937846 10.623509 43 H 6.509481 8.771565 8.658745 13.616879 9.865587 44 H 3.391320 5.163546 5.013869 9.864988 6.126689 45 H 2.566228 3.952384 3.545709 8.111425 4.479852 46 H 2.769555 4.794063 4.199604 8.596598 5.102682 47 H 2.685483 4.465461 4.391187 9.443566 5.585751 48 H 3.436834 5.699220 5.407533 10.257533 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035580 9.075604 9.032090 7.931286 6.723568 27 C 8.708509 9.616684 9.375174 8.161157 7.077481 28 C 10.088638 10.998337 10.734667 9.499877 8.439002 29 C 10.842950 11.851623 11.714369 10.535073 9.393693 30 C 10.318480 11.425883 11.450523 10.366110 9.137295 31 C 8.964462 10.094444 10.178187 9.144774 7.885508 32 H 7.904249 8.342064 8.066655 7.309983 6.814840 33 H 9.087723 10.044242 10.101177 9.207052 8.159263 34 H 5.113552 6.002997 5.845741 4.732413 3.546442 35 H 6.797441 8.066002 8.394744 7.543184 6.170651 36 H 2.929038 4.246077 5.260284 5.270603 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271310 9.065239 8.692096 7.425245 6.442460 42 H 11.919796 12.917804 12.752302 11.552654 10.432627 43 H 11.041172 12.200675 12.309050 11.271452 10.010170 44 H 7.081485 8.234126 8.545206 7.775748 6.546534 45 H 5.411431 6.506041 6.802082 6.089244 4.906354 46 H 6.455914 7.444841 7.324674 6.170941 4.939804 47 H 6.780478 7.938253 8.093244 7.130951 5.817656 48 H 7.837404 8.942079 8.944606 7.837229 6.554296 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628043 6.451514 7.214094 7.222852 33 H 3.154585 3.663408 4.068306 4.068395 3.605795 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036017 4.987787 5.044225 4.092298 36 H 7.308904 8.320947 9.602677 10.028798 9.212822 37 H 8.334140 9.147359 10.513030 11.153263 10.504700 38 H 10.051042 10.637760 12.021096 12.844296 12.372099 39 H 8.156027 8.202198 9.488755 10.616701 10.588972 40 H 5.909348 6.146825 7.486492 8.491034 8.327068 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913693 4.968197 4.034063 45 H 3.460707 4.489028 5.708189 6.127790 5.421316 46 H 3.319651 3.649651 4.729928 5.436231 5.220040 47 H 4.008902 4.725179 5.635934 5.959912 5.408474 48 H 2.672600 3.194827 3.928983 4.239605 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996789 4.958489 0.000000 35 H 2.825995 7.126516 4.790434 3.490809 0.000000 36 H 7.857980 8.771472 8.579813 5.241510 5.210259 37 H 9.129054 8.364976 9.264323 5.641478 6.806734 38 H 11.025371 9.094138 10.880917 7.025244 8.932640 39 H 9.443107 7.357946 9.480453 5.016861 8.082113 40 H 7.133592 6.455946 7.577488 2.762979 5.631866 41 H 3.363282 5.287721 4.219927 3.180649 4.520108 42 H 3.383830 7.994881 4.832793 6.932984 6.050646 43 H 2.132291 8.009849 4.112017 6.554897 4.560613 44 H 2.795307 5.157570 2.687342 3.642209 2.566844 45 H 4.096930 4.596040 3.788581 2.556626 3.026865 46 H 4.243604 7.405490 6.247123 2.661320 3.059937 47 H 4.431358 8.590074 6.841756 3.892260 2.515895 48 H 3.072643 7.889571 5.747164 3.761498 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821470 10.108627 7.363606 5.465888 42 H 11.090128 12.235567 13.915627 11.593417 9.509784 43 H 9.718466 11.143425 13.114947 11.547298 9.242493 44 H 6.059237 7.091813 9.038692 8.290267 6.108915 45 H 4.860878 5.513466 7.322388 6.659445 4.598380 46 H 5.801904 6.886820 8.469254 6.397766 4.060323 47 H 5.352681 6.962105 8.866995 7.550255 5.159946 48 H 6.692467 8.111260 9.929701 8.104860 5.718851 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967133 4.508144 0.000000 45 H 4.571878 7.185466 6.066509 1.770685 0.000000 46 H 3.490941 6.390433 6.053680 4.763554 4.408176 47 H 4.893982 6.873566 5.987124 4.914533 4.827104 48 H 3.557197 5.135103 4.549717 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724398 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779856845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 -0.000014 0.000017 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3282 3001. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 0.000000295 -0.000000056 2 9 0.000000346 0.000000653 0.000000348 3 9 0.000000093 0.000000665 0.000000144 4 8 0.000000013 0.000000021 0.000000006 5 7 0.000000268 0.000000081 0.000000230 6 7 0.000000393 -0.000000334 0.000000485 7 7 0.000000392 -0.000000105 0.000000554 8 7 -0.000000219 -0.000000236 0.000000132 9 7 -0.000000381 -0.000001546 -0.000000640 10 6 0.000000396 -0.000000425 0.000000618 11 6 0.000000471 0.000000035 0.000000587 12 6 0.000000159 -0.000000018 0.000000324 13 6 0.000000250 0.000000349 0.000000273 14 6 -0.000000125 0.000000228 -0.000000137 15 6 -0.000000126 0.000000571 -0.000000197 16 6 0.000000094 0.000000082 0.000000041 17 6 -0.000000042 -0.000000092 -0.000000178 18 6 0.000000045 -0.000000126 -0.000000599 19 6 -0.000000627 -0.000001122 -0.000000779 20 6 -0.000000303 -0.000000476 -0.000000230 21 6 -0.000000239 -0.000000599 -0.000000513 22 6 -0.000000269 -0.000000910 -0.000000433 23 6 -0.000000256 -0.000001066 -0.000000436 24 6 -0.000000378 -0.000000841 -0.000000561 25 6 -0.000000363 -0.000000580 -0.000000404 26 6 0.000000054 0.000000446 0.000000263 27 6 0.000000280 0.000000412 -0.000000022 28 6 0.000000124 0.000000636 0.000000230 29 6 0.000000161 0.000000907 0.000000320 30 6 0.000000323 0.000000859 0.000000303 31 6 -0.000000063 0.000000843 0.000000348 32 1 0.000000415 -0.000000528 0.000000517 33 1 0.000000493 0.000000224 0.000000672 34 1 -0.000000087 -0.000000046 -0.000000143 35 1 -0.000000020 0.000000581 0.000000048 36 1 -0.000000181 -0.000000171 -0.000000204 37 1 -0.000000131 -0.000000623 -0.000000270 38 1 -0.000000282 -0.000001045 -0.000000424 39 1 -0.000000453 -0.000000898 -0.000000585 40 1 -0.000000325 -0.000000437 -0.000000386 41 1 -0.000000002 0.000000315 0.000000026 42 1 0.000000245 0.000001024 0.000000389 43 1 0.000000341 0.000001021 0.000000508 44 1 0.000000294 0.000000263 0.000000370 45 1 0.000000190 -0.000000014 0.000000259 46 1 -0.000000268 0.000000406 -0.000000318 47 1 -0.000000268 0.000000609 -0.000000300 48 1 -0.000000158 0.000000710 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001546 RMS 0.000000453 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 0.000000093 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 70 107 DE= 2.96D-11 DEPred=-2.94D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00259 0.00285 0.00370 0.00517 0.00770 Eigenvalues --- 0.00841 0.01029 0.01141 0.01606 0.01668 Eigenvalues --- 0.01830 0.01940 0.02039 0.02106 0.02127 Eigenvalues --- 0.02176 0.02191 0.02208 0.02223 0.02230 Eigenvalues --- 0.02237 0.02246 0.02258 0.02263 0.02274 Eigenvalues --- 0.02293 0.02299 0.02335 0.02365 0.02447 Eigenvalues --- 0.02520 0.02723 0.03098 0.03335 0.04458 Eigenvalues --- 0.04840 0.05019 0.05116 0.05434 0.05541 Eigenvalues --- 0.05611 0.05967 0.06688 0.07013 0.07062 Eigenvalues --- 0.07414 0.08488 0.08693 0.09535 0.12439 Eigenvalues --- 0.14961 0.15446 0.15574 0.15880 0.15930 Eigenvalues --- 0.15979 0.15996 0.16003 0.16003 0.16008 Eigenvalues --- 0.16019 0.16055 0.16138 0.17426 0.17972 Eigenvalues --- 0.19109 0.19158 0.20672 0.21950 0.22120 Eigenvalues --- 0.22885 0.22939 0.23072 0.23468 0.23637 Eigenvalues --- 0.23887 0.24267 0.24525 0.24796 0.24984 Eigenvalues --- 0.24994 0.25136 0.25764 0.26224 0.26777 Eigenvalues --- 0.27994 0.29211 0.29585 0.30123 0.30626 Eigenvalues --- 0.33120 0.33931 0.34336 0.34492 0.34694 Eigenvalues --- 0.34721 0.34966 0.35077 0.35391 0.35501 Eigenvalues --- 0.35533 0.35569 0.35598 0.35615 0.35633 Eigenvalues --- 0.35935 0.36056 0.36286 0.36578 0.36931 Eigenvalues --- 0.38405 0.40468 0.40682 0.42719 0.43041 Eigenvalues --- 0.43214 0.43941 0.45931 0.46132 0.46225 Eigenvalues --- 0.47285 0.47422 0.47734 0.47803 0.48203 Eigenvalues --- 0.48553 0.49355 0.50807 0.51276 0.51677 Eigenvalues --- 0.52494 0.53866 0.53990 0.55829 0.60106 Eigenvalues --- 0.64049 0.67262 1.29623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.75973537D-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= 2.59482197D-03 Quartic linear search produced a step of -0.75151. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 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-0.00000 0.00400 D101 -3.12601 0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 0.00000 0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 -0.00000 0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D111 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D113 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.182954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927025 6.670892 2 9 0 -1.997753 10.815098 2.821753 3 9 0 2.359732 9.388033 -0.061921 4 8 0 1.085628 8.421242 4.461233 5 7 0 1.126775 11.192987 5.092105 6 7 0 2.133680 10.914653 5.950877 7 7 0 2.715830 12.606096 4.574900 8 7 0 -0.490483 7.381935 6.489620 9 7 0 3.766024 4.254073 11.994212 10 6 0 3.058709 11.785223 5.601503 11 6 0 1.495592 12.200627 4.282498 12 6 0 -0.102808 10.427999 5.112372 13 6 0 -0.055572 9.191730 4.175586 14 6 0 -1.349478 8.336415 4.371342 15 6 0 -1.363207 7.113827 3.443060 16 6 0 -1.475572 7.878476 5.801368 17 6 0 -2.192674 7.231315 8.033136 18 6 0 -0.873235 7.015047 7.765431 19 6 0 2.983998 4.723201 11.281814 20 6 0 0.122011 6.432871 8.683171 21 6 0 -0.114154 6.374109 10.060770 22 6 0 0.817833 5.812374 10.915237 23 6 0 2.013694 5.303862 10.399542 24 6 0 2.264838 5.364901 9.026423 25 6 0 1.323778 5.925805 8.179837 26 6 0 0.065313 9.651163 2.725980 27 6 0 1.174694 9.300936 1.960736 28 6 0 1.276522 9.742006 0.653127 29 6 0 0.310453 10.530602 0.055137 30 6 0 -0.801527 10.887484 0.807238 31 6 0 -0.900506 10.445495 2.113007 32 1 0 4.012342 11.835288 6.107987 33 1 0 0.851220 12.602849 3.514215 34 1 0 0.925574 7.985651 5.320492 35 1 0 -2.207845 8.969389 4.137411 36 1 0 -2.742832 7.006211 8.933922 37 1 0 -1.027337 6.785490 10.475281 38 1 0 0.628397 5.772787 11.981487 39 1 0 3.192722 4.971091 8.628302 40 1 0 1.513370 5.968231 7.114584 41 1 0 1.952439 8.686508 2.392886 42 1 0 0.429431 10.854608 -0.971502 43 1 0 -1.592430 11.502725 0.395401 44 1 0 -0.928566 11.082709 4.834571 45 1 0 -0.245205 10.104490 6.142788 46 1 0 -0.478082 6.499644 3.616361 47 1 0 -2.251505 6.506133 3.627331 48 1 0 -1.372631 7.422595 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714428 5.416620 0.000000 4 O 4.650608 4.233874 4.797599 0.000000 5 N 5.476895 3.880719 5.598395 2.842933 0.000000 6 N 5.963121 5.183635 6.207690 3.087807 1.352338 7 N 7.660947 5.338452 5.655338 4.492604 2.188486 8 N 2.551573 5.245162 7.420973 2.771035 4.369519 9 N 9.342946 12.664999 13.178981 9.016406 10.136728 10 C 7.242490 5.851150 6.189464 4.063205 2.083890 11 C 6.630850 4.031988 5.247038 3.805755 1.344183 12 C 4.116098 2.997932 5.823997 2.421453 1.448272 13 C 4.044522 2.870585 4.881465 1.406267 2.498596 14 C 2.846559 2.994221 5.875199 2.438241 3.848550 15 C 3.699064 3.806321 5.596176 2.956823 5.055582 16 C 1.735330 4.215985 7.167041 2.941140 4.273318 17 C 1.718774 6.327718 9.534453 4.992162 5.946701 18 C 2.540405 6.335999 8.794918 4.090507 5.348075 19 C 8.188604 11.554293 12.281314 7.987467 9.144392 20 C 3.985330 7.619287 9.498264 4.765179 6.046818 21 C 4.700653 8.699063 10.847706 6.081533 7.032008 22 C 6.073184 9.922664 11.647352 6.966496 7.934439 23 C 6.759169 10.192562 11.235765 6.770737 7.977300 24 C 6.291675 9.293668 9.939447 5.618960 7.123246 25 C 4.977412 7.977896 8.999266 4.484633 6.108691 26 C 5.271426 2.370688 3.620220 2.358994 3.017030 27 C 6.426979 3.619180 2.345856 2.652222 3.658911 28 C 7.589222 4.071283 1.345338 4.035162 4.672505 29 C 7.832703 3.614266 2.349193 4.946107 5.145501 30 C 6.919357 2.344028 3.605184 4.795351 4.708691 31 C 5.605977 1.357526 4.059273 3.681915 3.680168 32 H 8.027205 6.925414 6.840171 4.788858 3.125869 33 H 6.817608 3.433978 5.039782 4.293906 2.133865 34 H 4.129601 4.774443 5.744028 0.976566 3.221746 35 H 2.845341 2.276343 6.218715 3.354444 4.120136 36 H 2.454349 7.240261 10.612937 6.055111 6.874774 37 H 4.424468 8.703789 11.370053 6.580964 7.283188 38 H 6.770437 10.780644 12.692959 7.986087 8.780121 39 H 7.115401 9.737015 9.783825 5.805846 7.448813 40 H 4.918651 7.365358 7.994598 3.638749 5.615866 41 H 6.570624 4.507643 2.585363 2.258271 3.774910 42 H 8.864404 4.503506 2.589255 5.988863 6.112947 43 H 7.354129 2.554271 4.505625 5.761816 5.435903 44 H 4.186247 2.294824 6.136812 3.358537 2.074346 45 H 3.532775 3.821735 6.767379 2.726182 2.042325 46 H 4.196419 4.643700 5.470442 2.617544 5.175023 47 H 3.436262 4.390960 6.571106 3.936940 5.960281 48 H 4.593234 3.475735 4.882326 3.362086 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433573 6.421718 0.000000 9 N 9.140556 11.220757 7.629017 0.000000 10 C 1.317434 1.358423 5.724898 9.903800 0.000000 11 C 2.200994 1.318668 5.660007 11.303677 2.087024 12 C 2.437581 3.602458 3.365354 10.022223 3.475125 13 C 3.303475 4.415656 2.969724 10.005797 4.296299 14 C 4.612444 5.899012 2.477097 10.046991 5.730592 15 C 5.741397 6.934308 3.180418 10.373495 6.784847 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051456 8.058603 2.302734 7.749850 7.363962 18 C 5.247959 7.370259 1.381593 6.857718 6.549607 19 C 8.214378 10.353484 6.488913 1.157220 9.063314 20 C 5.621264 7.855857 2.467293 5.384142 6.838753 21 C 6.523843 8.771616 3.729672 4.825820 7.696251 22 C 7.239446 9.484563 4.874556 3.504900 8.302543 23 C 7.161424 9.367074 5.086922 2.591465 8.131499 24 C 6.346332 8.512013 4.253891 3.506461 7.319894 25 C 5.523840 7.717491 2.875533 4.827910 6.632539 26 C 4.034167 4.378969 4.429818 11.345658 4.667254 27 C 4.409645 4.486986 5.192896 11.526338 4.793369 28 C 5.493267 5.065070 6.538876 12.842712 5.642460 29 C 6.183154 5.524651 7.208201 13.923982 6.315786 30 C 5.922263 5.433296 6.683943 13.784522 6.220316 31 C 4.914839 4.879242 5.358009 12.559794 5.444250 32 H 2.098004 2.150684 6.344559 9.601205 1.080948 33 H 3.229866 2.145189 6.157203 12.251877 3.146155 34 H 3.230473 5.010932 1.933016 8.156677 4.366461 35 H 5.091322 6.136743 3.316962 10.938494 6.148909 36 H 6.924944 8.953032 3.344975 7.700964 8.222034 37 H 6.892913 9.094243 4.065643 5.629524 8.089921 38 H 8.066778 10.291210 5.831111 3.485880 9.097252 39 H 6.604249 8.657413 4.894091 3.488859 7.457336 40 H 5.119188 7.208131 2.530724 5.641237 6.206036 41 H 4.201997 4.550509 4.944998 10.729447 4.595769 42 H 7.129334 6.249633 8.280944 14.926810 7.140276 43 H 6.715135 6.103011 7.438730 14.689738 6.986873 44 H 3.263699 3.958504 4.077602 10.951251 4.120688 45 H 2.520375 4.181392 2.755496 9.195461 3.746158 46 H 5.635918 6.957631 3.005696 9.656263 6.662359 47 H 6.638054 7.923501 3.472885 10.549271 7.743676 48 H 6.092830 6.951964 4.187339 11.338526 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481719 17 C 7.236343 4.808034 4.826088 3.916754 4.665899 18 C 6.680749 4.390959 4.277091 3.673235 4.351174 19 C 10.349767 8.951821 8.927777 8.921264 9.276817 20 C 7.383742 5.363040 5.287831 4.937675 5.488929 21 C 8.362298 6.396937 6.525168 6.143799 6.775058 22 C 9.233762 7.471601 7.589847 7.341021 7.892031 23 C 9.233203 7.660974 7.624632 7.539662 7.941793 24 C 8.356059 6.823526 6.599966 6.600224 6.884432 25 C 7.388651 5.631540 5.348168 5.240417 5.573898 26 C 3.311829 2.515274 1.525467 2.537206 2.998824 27 C 3.728508 3.582610 2.535950 3.621156 3.663560 28 C 4.389209 4.717839 3.805916 4.764104 4.653947 29 C 4.697246 5.075129 4.347948 5.118540 5.094459 30 C 4.367898 4.385603 3.844191 4.417131 4.637190 31 C 3.678106 3.103677 2.557356 3.122478 3.617063 32 H 3.130481 4.461633 5.222115 6.633789 7.634825 33 H 1.080397 2.862560 3.591018 4.876495 5.919300 34 H 4.378170 2.658184 1.930824 2.489936 3.085991 35 H 4.917052 2.740305 2.164064 1.091867 2.153751 36 H 8.159776 5.769108 5.885544 4.952577 5.662553 37 H 8.604618 6.548544 6.813258 6.306125 7.047890 38 H 10.066955 8.330090 8.549215 8.270338 8.869589 39 H 8.604211 7.280118 6.942038 7.076630 7.227347 40 H 6.845713 5.148826 4.635756 4.618395 4.802830 41 H 4.016016 3.827850 2.732284 3.865166 3.817027 42 H 5.527476 6.121992 5.430737 6.168614 6.057669 43 H 5.013230 5.061998 4.689608 5.088482 5.348195 44 H 2.725998 1.089814 2.184532 2.816715 4.228148 45 H 3.299219 1.089354 2.176918 2.735604 4.181210 46 H 6.069625 4.220290 2.781830 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833686 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764204 10.295912 6.771170 27 C 4.878295 7.245450 6.566109 10.540955 7.384109 28 C 6.127899 8.532492 7.914710 11.877410 8.761557 29 C 6.575928 8.988849 8.556218 12.919443 9.553526 30 C 5.869396 8.216841 7.963502 12.729702 9.095429 31 C 4.530375 6.859196 6.612005 11.484817 7.766192 32 H 6.772560 7.962725 7.060504 8.854816 7.138091 33 H 5.741492 7.651099 7.229808 11.268238 8.081985 34 H 2.451169 4.201301 3.186772 7.100567 3.790046 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782505 4.021676 2.686132 4.591149 2.147611 41 H 4.901217 7.149264 6.296225 9.786979 6.927989 42 H 7.639252 10.054213 9.631882 13.937851 10.623510 43 H 6.509479 8.771558 8.658743 13.616887 9.865589 44 H 3.391316 5.163528 5.013869 9.865011 6.126698 45 H 2.566224 3.952364 3.545709 8.111449 4.479863 46 H 2.769553 4.794067 4.199591 8.596564 5.102660 47 H 2.685486 4.465476 4.391183 9.443540 5.585738 48 H 3.436834 5.699227 5.407527 10.257508 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075600 9.032096 7.931301 6.723584 27 C 8.708502 9.616679 9.375179 8.161172 7.077496 28 C 10.088631 10.998332 10.734671 9.499890 8.439016 29 C 10.842943 11.851619 11.714374 10.535087 9.393706 30 C 10.318474 11.425880 11.450529 10.366124 9.137308 31 C 8.964456 10.094442 10.178193 9.144789 7.885522 32 H 7.904236 8.342064 8.066695 7.310058 6.814905 33 H 9.087714 10.044242 10.101202 9.207098 8.159305 34 H 5.113545 6.002993 5.845747 4.732430 3.546461 35 H 6.797442 8.066003 8.394747 7.543187 6.170655 36 H 2.929042 4.246080 5.260283 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271303 9.065233 8.692099 7.425260 6.442476 42 H 11.919790 12.917800 12.752306 11.552667 10.432639 43 H 11.041167 12.200673 12.309056 11.271466 10.010182 44 H 7.081479 8.234127 8.545225 7.775782 6.546565 45 H 5.411423 6.506042 6.802103 6.089284 4.906392 46 H 6.455898 7.444820 7.324643 6.170902 4.939768 47 H 6.780475 7.938244 8.093221 7.130916 5.817623 48 H 7.837395 8.942065 8.944583 7.837200 6.554270 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628044 6.451514 7.214095 7.222853 33 H 3.154586 3.663409 4.068308 4.068397 3.605797 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761196 4.036014 4.987783 5.044221 4.092294 36 H 7.308898 8.320944 9.602674 10.028794 9.212814 37 H 8.334125 9.147344 10.513015 11.153248 10.504685 38 H 10.051033 10.637750 12.021086 12.844287 12.372092 39 H 8.156051 8.202221 9.488776 10.616722 10.588993 40 H 5.909374 6.146851 7.486515 8.491055 8.327089 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982129 4.913693 4.968197 4.034063 45 H 3.460708 4.489028 5.708189 6.127790 5.421316 46 H 3.319658 3.649658 4.729937 5.436241 5.220051 47 H 4.008902 4.725178 5.635933 5.959912 5.408475 48 H 2.672599 3.194822 3.928980 4.239607 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996798 4.958496 0.000000 35 H 2.825992 7.126519 4.790437 3.490807 0.000000 36 H 7.857972 8.771446 8.579790 5.241506 5.210259 37 H 9.129039 8.364932 9.264291 5.641463 6.806734 38 H 11.025363 9.094119 10.880905 7.025236 8.932641 39 H 9.443129 7.358054 9.480519 5.016886 8.082117 40 H 7.133615 6.456040 7.577549 2.763016 5.631869 41 H 3.363282 5.287721 4.219928 3.180649 4.520105 42 H 3.383830 7.994882 4.832795 6.932983 6.050641 43 H 2.132291 8.009850 4.112019 6.554896 4.560610 44 H 2.795306 5.157570 2.687341 3.642214 2.566849 45 H 4.096930 4.596040 3.788581 2.556633 3.026871 46 H 4.243613 7.405485 6.247127 2.661302 3.059937 47 H 4.431360 8.590071 6.841758 3.892248 2.515893 48 H 3.072649 7.889564 5.747167 3.761481 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821454 10.108616 7.363629 5.465916 42 H 11.090123 12.235552 13.915617 11.593437 9.509805 43 H 9.718457 11.143412 13.114940 11.547319 9.242512 44 H 6.059214 7.091788 9.038684 8.290313 6.108960 45 H 4.860854 5.513437 7.322379 6.659498 4.598435 46 H 5.801910 6.886812 8.469236 6.397721 4.060277 47 H 5.352700 6.962116 8.866993 7.550210 5.159899 48 H 6.692477 8.111258 9.929690 8.104825 5.718818 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967132 4.508144 0.000000 45 H 4.571879 7.185466 6.066509 1.770685 0.000000 46 H 3.490945 6.390444 6.053691 4.763555 4.408172 47 H 4.893979 6.873566 5.987126 4.914535 4.827104 48 H 3.557186 5.135105 4.549726 4.420184 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777617831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000011 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000013 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3314 1965. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000071 -0.000000111 2 9 0.000000262 0.000000704 0.000000376 3 9 0.000000105 0.000000660 0.000000131 4 8 -0.000000025 0.000000007 0.000000021 5 7 0.000000353 -0.000000107 0.000000322 6 7 0.000000218 -0.000000152 0.000000432 7 7 0.000000580 -0.000000243 0.000000574 8 7 -0.000000123 0.000000016 -0.000000282 9 7 -0.000000498 -0.000001464 -0.000000756 10 6 0.000000434 -0.000000336 0.000000530 11 6 0.000000355 0.000000113 0.000000726 12 6 0.000000227 0.000000039 0.000000250 13 6 0.000000052 0.000000260 0.000000046 14 6 -0.000000035 0.000000331 -0.000000043 15 6 -0.000000235 0.000000522 -0.000000203 16 6 -0.000000094 0.000000122 -0.000000104 17 6 -0.000000172 0.000000002 -0.000000154 18 6 -0.000000194 -0.000000252 -0.000000213 19 6 -0.000000412 -0.000001264 -0.000000561 20 6 -0.000000209 -0.000000476 -0.000000331 21 6 -0.000000270 -0.000000730 -0.000000315 22 6 -0.000000290 -0.000000901 -0.000000447 23 6 -0.000000340 -0.000001004 -0.000000563 24 6 -0.000000363 -0.000000838 -0.000000492 25 6 -0.000000268 -0.000000498 -0.000000423 26 6 0.000000130 0.000000494 0.000000221 27 6 0.000000062 0.000000448 0.000000134 28 6 0.000000104 0.000000640 0.000000211 29 6 0.000000221 0.000000893 0.000000314 30 6 0.000000238 0.000000868 0.000000402 31 6 0.000000231 0.000000666 0.000000319 32 1 0.000000413 -0.000000535 0.000000520 33 1 0.000000472 0.000000248 0.000000646 34 1 0.000000023 -0.000000038 -0.000000069 35 1 0.000000072 0.000000582 0.000000124 36 1 -0.000000162 -0.000000168 -0.000000218 37 1 -0.000000178 -0.000000640 -0.000000273 38 1 -0.000000299 -0.000001078 -0.000000436 39 1 -0.000000424 -0.000000865 -0.000000595 40 1 -0.000000307 -0.000000421 -0.000000438 41 1 0.000000014 0.000000312 0.000000013 42 1 0.000000246 0.000001031 0.000000373 43 1 0.000000335 0.000001044 0.000000484 44 1 0.000000289 0.000000260 0.000000415 45 1 0.000000221 -0.000000026 0.000000251 46 1 -0.000000278 0.000000413 -0.000000342 47 1 -0.000000259 0.000000594 -0.000000298 48 1 -0.000000166 0.000000698 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001464 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000041 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 70 108 DE= 2.59D-11 DEPred=-3.18D-11 R=-8.14D-01 Trust test=-8.14D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00262 0.00294 0.00343 0.00382 0.00766 Eigenvalues --- 0.00833 0.01010 0.01124 0.01586 0.01661 Eigenvalues --- 0.01829 0.01935 0.02016 0.02106 0.02127 Eigenvalues --- 0.02176 0.02190 0.02206 0.02223 0.02230 Eigenvalues --- 0.02237 0.02246 0.02258 0.02264 0.02273 Eigenvalues --- 0.02290 0.02299 0.02326 0.02359 0.02436 Eigenvalues --- 0.02519 0.02716 0.03155 0.03334 0.04422 Eigenvalues --- 0.04854 0.04969 0.05124 0.05435 0.05540 Eigenvalues --- 0.05609 0.05944 0.06693 0.06947 0.07149 Eigenvalues --- 0.07413 0.08483 0.08695 0.09546 0.12443 Eigenvalues --- 0.14933 0.15551 0.15611 0.15866 0.15935 Eigenvalues --- 0.15979 0.15996 0.16002 0.16003 0.16010 Eigenvalues --- 0.16019 0.16054 0.16140 0.17441 0.18019 Eigenvalues --- 0.19074 0.19166 0.20398 0.21918 0.22089 Eigenvalues --- 0.22728 0.22948 0.23057 0.23497 0.23626 Eigenvalues --- 0.23892 0.24255 0.24613 0.24825 0.24967 Eigenvalues --- 0.24995 0.25105 0.25752 0.26236 0.26765 Eigenvalues --- 0.28065 0.29208 0.29592 0.30142 0.30839 Eigenvalues --- 0.33117 0.33900 0.34338 0.34505 0.34697 Eigenvalues --- 0.34729 0.34978 0.35105 0.35353 0.35482 Eigenvalues --- 0.35532 0.35572 0.35588 0.35610 0.35629 Eigenvalues --- 0.35946 0.36059 0.36222 0.36542 0.36774 Eigenvalues --- 0.38455 0.40529 0.40798 0.42712 0.43037 Eigenvalues --- 0.43392 0.43882 0.45886 0.46143 0.46326 Eigenvalues --- 0.47235 0.47312 0.47584 0.47805 0.48191 Eigenvalues --- 0.48541 0.49258 0.51041 0.51111 0.51732 Eigenvalues --- 0.52453 0.53742 0.53989 0.55806 0.60094 Eigenvalues --- 0.64214 0.67187 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.80776814D-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= 2.62435738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 -0.00000 -0.00000 2.14053 A41 2.15916 -0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 0.00000 0.00000 -0.00000 -0.00000 -0.85314 D7 -2.95110 -0.00000 0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.245150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927015 6.670891 2 9 0 -1.997758 10.815093 2.821746 3 9 0 2.359740 9.388039 -0.061914 4 8 0 1.085623 8.421240 4.461234 5 7 0 1.126774 11.192982 5.092108 6 7 0 2.133668 10.914652 5.950895 7 7 0 2.715842 12.606078 4.574907 8 7 0 -0.490484 7.381938 6.489620 9 7 0 3.766034 4.254080 11.994204 10 6 0 3.058705 11.785213 5.601522 11 6 0 1.495605 12.200613 4.282497 12 6 0 -0.102812 10.427999 5.112369 13 6 0 -0.055577 9.191729 4.175585 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363220 7.113831 3.443057 16 6 0 -1.475576 7.878474 5.801367 17 6 0 -2.192675 7.231311 8.033136 18 6 0 -0.873236 7.015048 7.765430 19 6 0 2.984006 4.723208 11.281808 20 6 0 0.122014 6.432876 8.683170 21 6 0 -0.114150 6.374113 10.060770 22 6 0 0.817839 5.812380 10.915235 23 6 0 2.013700 5.303869 10.399538 24 6 0 2.264842 5.364908 9.026419 25 6 0 1.323781 5.925811 8.179834 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174695 9.300937 1.960738 28 6 0 1.276526 9.742008 0.653130 29 6 0 0.310459 10.530603 0.055138 30 6 0 -0.801525 10.887482 0.807235 31 6 0 -0.900508 10.445492 2.113004 32 1 0 4.012333 11.835278 6.108015 33 1 0 0.851243 12.602830 3.514202 34 1 0 0.925569 7.985652 5.320494 35 1 0 -2.207850 8.969393 4.137415 36 1 0 -2.742833 7.006204 8.933922 37 1 0 -1.027333 6.785492 10.475282 38 1 0 0.628405 5.772793 11.981485 39 1 0 3.192726 4.971099 8.628297 40 1 0 1.513371 5.968237 7.114581 41 1 0 1.952440 8.686510 2.392891 42 1 0 0.429439 10.854610 -0.971500 43 1 0 -1.592428 11.502721 0.395396 44 1 0 -0.928566 11.082713 4.834564 45 1 0 -0.245216 10.104492 6.142785 46 1 0 -0.478094 6.499646 3.616351 47 1 0 -2.251517 6.506136 3.627331 48 1 0 -1.372649 7.422600 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797597 0.000000 5 N 5.476899 3.880727 5.598390 2.842930 0.000000 6 N 5.963117 5.183644 6.207699 3.087813 1.352338 7 N 7.660952 5.338466 5.655324 4.492594 2.188486 8 N 2.551573 5.245162 7.420971 2.771031 4.369511 9 N 9.342946 12.664998 13.178967 9.016400 10.136715 10 C 7.242488 5.851163 6.189467 4.063204 2.083890 11 C 6.630859 4.032002 5.247019 3.805745 1.344183 12 C 4.116105 2.997935 5.823992 2.421454 1.448273 13 C 4.044524 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699059 3.806311 5.596184 2.956829 5.055583 16 C 1.735330 4.215987 7.167043 2.941138 4.273317 17 C 1.718774 6.327722 9.534453 4.992160 5.946699 18 C 2.540405 6.336000 8.794915 4.090503 5.348067 19 C 8.188604 11.554292 12.281302 7.987461 9.144379 20 C 3.985330 7.619288 9.498258 4.765174 6.046807 21 C 4.700654 8.699065 10.847700 6.081528 7.031997 22 C 6.073185 9.922665 11.647343 6.966491 7.934427 23 C 6.759169 10.192562 11.235754 6.770730 7.977287 24 C 6.291674 9.293666 9.939436 5.618954 7.123233 25 C 4.977411 7.977894 8.999258 4.484626 6.108678 26 C 5.271429 2.370688 3.620220 2.358993 3.017032 27 C 6.426982 3.619180 2.345856 2.652221 3.658909 28 C 7.589227 4.071283 1.345338 4.035161 4.672503 29 C 7.832709 3.614266 2.349193 4.946106 5.145502 30 C 6.919363 2.344028 3.605184 4.795350 4.708695 31 C 5.605982 1.357526 4.059273 3.681915 3.680174 32 H 8.027199 6.925427 6.840180 4.788859 3.125870 33 H 6.817623 3.433993 5.039747 4.293891 2.133864 34 H 4.129600 4.774444 5.744027 0.976566 3.221740 35 H 2.845341 2.276341 6.218723 3.354445 4.120135 36 H 2.454349 7.240266 10.612938 6.055108 6.874773 37 H 4.424470 8.703793 11.370049 6.580959 7.283179 38 H 6.770438 10.780646 12.692950 7.986082 8.780110 39 H 7.115400 9.737012 9.783812 5.805839 7.448799 40 H 4.918650 7.365355 7.994590 3.638742 5.615854 41 H 6.570626 4.507643 2.585363 2.258270 3.774904 42 H 8.864410 4.503506 2.589255 5.988862 6.112947 43 H 7.354137 2.554271 4.505625 5.761816 5.435909 44 H 4.186262 2.294826 6.136805 3.358537 2.074346 45 H 3.532779 3.821734 6.767377 2.726185 2.042324 46 H 4.196416 4.643690 5.470444 2.617549 5.175024 47 H 3.436253 4.390953 6.571118 3.936943 5.960281 48 H 4.593228 3.475721 4.882342 3.362096 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421705 0.000000 9 N 9.140538 11.220729 7.629017 0.000000 10 C 1.317434 1.358422 5.724885 9.903771 0.000000 11 C 2.200994 1.318668 5.659998 11.303658 2.087024 12 C 2.437581 3.602458 3.365353 10.022221 3.475125 13 C 3.303480 4.415653 2.969721 10.005793 4.296302 14 C 4.612444 5.899011 2.477097 10.046991 5.730592 15 C 5.741404 6.934307 3.180423 10.373502 6.784851 16 C 4.718832 6.436026 1.300248 8.886053 5.988510 17 C 6.051444 8.058599 2.302734 7.749850 7.363951 18 C 5.247945 7.370247 1.381593 6.857718 6.549591 19 C 8.214359 10.353457 6.488913 1.157220 9.063286 20 C 5.621245 7.855838 2.467293 5.384142 6.838730 21 C 6.523822 8.771598 3.729672 4.825820 7.696227 22 C 7.239424 9.484541 4.874556 3.504900 8.302516 23 C 7.161404 9.367048 5.086922 2.591465 8.131471 24 C 6.346315 8.511986 4.253891 3.506460 7.319868 25 C 5.523823 7.717467 2.875532 4.827909 6.632515 26 C 4.034177 4.378970 4.429816 11.345652 4.667262 27 C 4.409655 4.486978 5.192894 11.526328 4.793374 28 C 5.493277 5.065062 6.538874 12.842701 5.642467 29 C 6.183165 5.524651 7.208200 13.923973 6.315796 30 C 5.922274 5.433304 6.683942 13.784517 6.220329 31 C 4.914849 4.879250 5.358008 12.559790 5.444261 32 H 2.098004 2.150684 6.344543 9.601170 1.080948 33 H 3.229866 2.145189 6.157196 12.251860 3.146155 34 H 3.230472 5.010919 1.933012 8.156671 4.366453 35 H 5.091318 6.136744 3.316961 10.938492 6.148907 36 H 6.924931 8.953029 3.344976 7.700965 8.222023 37 H 6.892892 9.094229 4.065643 5.629524 8.089899 38 H 8.066756 10.291189 5.831110 3.485881 9.097225 39 H 6.604234 8.657383 4.894090 3.488859 7.457311 40 H 5.119175 7.208107 2.530723 5.641237 6.206015 41 H 4.202006 4.550493 4.944995 10.729435 4.595769 42 H 7.129344 6.249633 8.280943 14.926800 7.140286 43 H 6.715146 6.103024 7.438729 14.689734 6.986887 44 H 3.263697 3.958507 4.077605 10.951253 4.120688 45 H 2.520371 4.181392 2.755495 9.195464 3.746156 46 H 5.635927 6.957627 3.005705 9.656273 6.662363 47 H 6.638057 7.923499 3.472889 10.549277 7.743678 48 H 6.092841 6.951967 4.187344 11.338533 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895158 3.919048 2.562068 1.535127 0.000000 16 C 5.460382 2.976454 2.526698 1.506845 2.481719 17 C 7.236344 4.808037 4.826088 3.916754 4.665900 18 C 6.680742 4.390959 4.277089 3.673236 4.351178 19 C 10.349748 8.951819 8.927774 8.921264 9.276824 20 C 7.383730 5.363038 5.287828 4.937675 5.488934 21 C 8.362288 6.396936 6.525165 6.143799 6.775063 22 C 9.233749 7.471599 7.589844 7.341021 7.892036 23 C 9.233185 7.660972 7.624628 7.539662 7.941800 24 C 8.356039 6.823523 6.599961 6.600224 6.884439 25 C 7.388633 5.631537 5.348163 5.240417 5.573905 26 C 3.311826 2.515273 1.525467 2.537207 2.998824 27 C 3.728494 3.582607 2.535950 3.621159 3.663566 28 C 4.389195 4.717835 3.805916 4.764108 4.653952 29 C 4.697240 5.075126 4.347948 5.118543 5.094460 30 C 4.367901 4.385602 3.844191 4.417132 4.637187 31 C 3.678112 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222119 6.633789 7.634831 33 H 1.080397 2.862560 3.591011 4.876493 5.919293 34 H 4.378159 2.658184 1.930825 2.489939 3.086000 35 H 4.917053 2.740301 2.164064 1.091867 2.153751 36 H 8.159779 5.769112 5.885544 4.952577 5.662553 37 H 8.604611 6.548544 6.813256 6.306126 7.047894 38 H 10.066943 8.330089 8.549212 8.270338 8.869594 39 H 8.604189 7.280115 6.942033 7.076630 7.227354 40 H 6.845694 5.148823 4.635751 4.618395 4.802837 41 H 4.015997 3.827846 2.732284 3.865170 3.817037 42 H 5.527469 6.121989 5.430737 6.168617 6.057671 43 H 5.013238 5.061997 4.689609 5.088483 5.348190 44 H 2.726002 1.089814 2.184532 2.816716 4.228148 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069618 4.220292 2.781830 2.168653 1.091192 47 H 6.848155 4.712035 3.512143 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295907 6.771166 27 C 4.878296 7.245450 6.566107 10.540946 7.384104 28 C 6.127901 8.532493 7.914708 11.877400 8.761552 29 C 6.575930 8.988851 8.556217 12.919435 9.553523 30 C 5.869398 8.216844 7.963502 12.729697 9.095427 31 C 4.530376 6.859199 6.612005 11.484814 7.766191 32 H 6.772553 7.962709 7.060484 8.854780 7.138064 33 H 5.741494 7.651106 7.229805 11.268222 8.081976 34 H 2.451168 4.201298 3.186768 7.100561 3.790040 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183639 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786968 6.927982 42 H 7.639254 10.054216 9.631882 13.937843 10.623507 43 H 6.509481 8.771563 8.658744 13.616883 9.865589 44 H 3.391323 5.163539 5.013874 9.865013 6.126701 45 H 2.566225 3.952366 3.545709 8.111452 4.479864 46 H 2.769555 4.794070 4.199599 8.596575 5.102670 47 H 2.685485 4.465473 4.391186 9.443545 5.585742 48 H 3.436834 5.699227 5.407531 10.257516 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035570 9.075596 9.032091 7.931295 6.723578 27 C 8.708497 9.616672 9.375171 8.161163 7.077489 28 C 10.088626 10.998326 10.734662 9.499881 8.439008 29 C 10.842940 11.851614 11.714367 10.535079 9.393700 30 C 10.318473 11.425877 11.450525 10.366119 9.137303 31 C 8.964455 10.094440 10.178190 9.144784 7.885518 32 H 7.904205 8.342030 8.066661 7.310027 6.814877 33 H 9.087709 10.044233 10.101188 9.207080 8.159289 34 H 5.113540 6.002987 5.845741 4.732424 3.546455 35 H 6.797440 8.066002 8.394745 7.543186 6.170653 36 H 2.929044 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271296 9.065225 8.692090 7.425250 6.442467 42 H 11.919787 12.917795 12.752299 11.552659 10.432632 43 H 11.041167 12.200672 12.309053 11.271461 10.010178 44 H 7.081484 8.234131 8.545227 7.775783 6.546566 45 H 5.411424 6.506043 6.802105 6.089285 4.906393 46 H 6.455908 7.444830 7.324654 6.170913 4.939779 47 H 6.780479 7.938249 8.093226 7.130922 5.817629 48 H 7.837400 8.942071 8.944590 7.837209 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638042 5.628053 6.451526 7.214109 7.222868 33 H 3.154574 3.663383 4.068280 4.068378 3.605792 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987790 5.044228 4.092299 36 H 7.308900 8.320944 9.602676 10.028797 9.212819 37 H 8.334123 9.147341 10.513012 11.153247 10.504686 38 H 10.051030 10.637744 12.021080 12.844282 12.372090 39 H 8.156044 8.202211 9.488766 10.616712 10.588986 40 H 5.909368 6.146843 7.486507 8.491048 8.327084 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913686 4.968190 4.034059 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319653 3.649657 4.729935 5.436236 5.220043 47 H 4.008904 4.725185 5.635941 5.959917 5.408476 48 H 2.672601 3.194833 3.928991 4.239611 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482872 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996791 4.958483 0.000000 35 H 2.825995 7.126517 4.790440 3.490808 0.000000 36 H 7.857975 8.771429 8.579800 5.241503 5.210259 37 H 9.129040 8.364902 9.264292 5.641458 6.806732 38 H 11.025362 9.094083 10.880898 7.025230 8.932639 39 H 9.443123 7.358025 9.480497 5.016880 8.082116 40 H 7.133610 6.456017 7.577530 2.763010 5.631868 41 H 3.363282 5.287726 4.219898 3.180648 4.520111 42 H 3.383830 7.994897 4.832775 6.932983 6.050649 43 H 2.132291 8.009866 4.112021 6.554897 4.560614 44 H 2.795304 5.157569 2.687347 3.642215 2.566847 45 H 4.096928 4.596037 3.788583 2.556635 3.026862 46 H 4.243605 7.405491 6.247114 2.661313 3.059937 47 H 4.431358 8.590074 6.841754 3.892254 2.515895 48 H 3.072643 7.889577 5.747159 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821449 10.108608 7.363618 5.465908 42 H 11.090127 12.235551 13.915613 11.593427 9.509798 43 H 9.718463 11.143414 13.114940 11.547313 9.242508 44 H 6.059226 7.091795 9.038689 8.290312 6.108960 45 H 4.860856 5.513438 7.322380 6.659500 4.598437 46 H 5.801913 6.886821 8.469246 6.397732 4.060288 47 H 5.352697 6.962118 8.866997 7.550217 5.159905 48 H 6.692476 8.111261 9.929695 8.104834 5.718827 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967125 4.508140 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490949 6.390439 6.053681 4.763556 4.408176 47 H 4.893989 6.873573 5.987125 4.914535 4.827102 48 H 3.557204 5.135109 4.549718 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781097468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000015 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3124 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2363 79. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 0.000000257 -0.000000067 2 9 0.000000328 0.000000670 0.000000365 3 9 0.000000077 0.000000620 0.000000104 4 8 -0.000000024 0.000000042 -0.000000031 5 7 0.000000213 0.000000220 0.000000451 6 7 0.000000503 -0.000000572 0.000000292 7 7 0.000000300 0.000000040 0.000000765 8 7 -0.000000177 -0.000000144 -0.000000062 9 7 -0.000000526 -0.000001429 -0.000000720 10 6 0.000000329 -0.000000405 0.000000479 11 6 0.000000598 -0.000000066 0.000000470 12 6 0.000000185 0.000000026 0.000000342 13 6 0.000000125 0.000000278 0.000000169 14 6 -0.000000037 0.000000289 -0.000000036 15 6 -0.000000183 0.000000600 -0.000000207 16 6 0.000000001 0.000000222 -0.000000023 17 6 -0.000000138 -0.000000104 -0.000000202 18 6 -0.000000073 -0.000000223 -0.000000388 19 6 -0.000000283 -0.000001351 -0.000000536 20 6 -0.000000278 -0.000000499 -0.000000245 21 6 -0.000000259 -0.000000672 -0.000000456 22 6 -0.000000356 -0.000000920 -0.000000425 23 6 -0.000000414 -0.000000972 -0.000000515 24 6 -0.000000370 -0.000000784 -0.000000638 25 6 -0.000000298 -0.000000550 -0.000000434 26 6 0.000000104 0.000000477 0.000000174 27 6 0.000000157 0.000000435 0.000000040 28 6 0.000000095 0.000000674 0.000000260 29 6 0.000000207 0.000000870 0.000000291 30 6 0.000000314 0.000000888 0.000000355 31 6 0.000000088 0.000000762 0.000000377 32 1 0.000000407 -0.000000552 0.000000499 33 1 0.000000478 0.000000273 0.000000680 34 1 -0.000000116 -0.000000033 -0.000000080 35 1 0.000000051 0.000000568 0.000000059 36 1 -0.000000154 -0.000000186 -0.000000217 37 1 -0.000000165 -0.000000644 -0.000000269 38 1 -0.000000289 -0.000001087 -0.000000413 39 1 -0.000000390 -0.000000859 -0.000000574 40 1 -0.000000302 -0.000000401 -0.000000390 41 1 -0.000000017 0.000000296 0.000000013 42 1 0.000000241 0.000001014 0.000000378 43 1 0.000000325 0.000001046 0.000000498 44 1 0.000000291 0.000000257 0.000000396 45 1 0.000000186 -0.000000045 0.000000286 46 1 -0.000000234 0.000000381 -0.000000318 47 1 -0.000000248 0.000000600 -0.000000312 48 1 -0.000000145 0.000000693 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000055 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 52 70 109 DE= -4.14D-11 DEPred=-5.25D-12 R= 7.89D+00 Trust test= 7.89D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00276 0.00333 0.00372 0.00401 0.00766 Eigenvalues --- 0.00870 0.01015 0.01109 0.01592 0.01663 Eigenvalues --- 0.01829 0.01937 0.02041 0.02106 0.02127 Eigenvalues --- 0.02176 0.02191 0.02206 0.02222 0.02230 Eigenvalues --- 0.02237 0.02249 0.02257 0.02264 0.02274 Eigenvalues --- 0.02289 0.02299 0.02333 0.02360 0.02437 Eigenvalues --- 0.02523 0.02722 0.03237 0.03336 0.04444 Eigenvalues --- 0.04868 0.04989 0.05135 0.05431 0.05543 Eigenvalues --- 0.05612 0.05953 0.06683 0.06960 0.07183 Eigenvalues --- 0.07589 0.08493 0.08714 0.09551 0.12451 Eigenvalues --- 0.14969 0.15586 0.15639 0.15869 0.15932 Eigenvalues --- 0.15980 0.15997 0.16002 0.16003 0.16009 Eigenvalues --- 0.16019 0.16055 0.16154 0.17417 0.18019 Eigenvalues --- 0.19137 0.19172 0.20480 0.21936 0.22103 Eigenvalues --- 0.22761 0.22954 0.23108 0.23493 0.23637 Eigenvalues --- 0.23904 0.24226 0.24610 0.24810 0.24979 Eigenvalues --- 0.24999 0.25111 0.25753 0.26234 0.26763 Eigenvalues --- 0.28022 0.29229 0.29600 0.30124 0.30764 Eigenvalues --- 0.33107 0.33902 0.34353 0.34508 0.34702 Eigenvalues --- 0.34725 0.34974 0.35102 0.35362 0.35487 Eigenvalues --- 0.35533 0.35572 0.35589 0.35609 0.35629 Eigenvalues --- 0.35941 0.36052 0.36248 0.36520 0.36790 Eigenvalues --- 0.38457 0.40539 0.40794 0.42740 0.43071 Eigenvalues --- 0.43376 0.43896 0.45931 0.46148 0.46307 Eigenvalues --- 0.47196 0.47310 0.47661 0.47790 0.48205 Eigenvalues --- 0.48553 0.49335 0.51001 0.51095 0.51714 Eigenvalues --- 0.52416 0.53718 0.53983 0.55838 0.60093 Eigenvalues --- 0.64158 0.67112 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.07699927D-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= 2.76409865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.748705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927024 6.670892 2 9 0 -1.997747 10.815099 2.821758 3 9 0 2.359735 9.388033 -0.061920 4 8 0 1.085629 8.421231 4.461231 5 7 0 1.126778 11.192987 5.092099 6 7 0 2.133698 10.914647 5.950852 7 7 0 2.715814 12.606115 4.574892 8 7 0 -0.490483 7.381933 6.489621 9 7 0 3.766019 4.254069 11.994216 10 6 0 3.058715 11.785230 5.601477 11 6 0 1.495575 12.200641 4.282502 12 6 0 -0.102801 10.427991 5.112375 13 6 0 -0.055569 9.191725 4.175587 14 6 0 -1.349478 8.336413 4.371342 15 6 0 -1.363212 7.113827 3.443059 16 6 0 -1.475572 7.878474 5.801368 17 6 0 -2.192675 7.231317 8.033137 18 6 0 -0.873236 7.015047 7.765432 19 6 0 2.983993 4.723199 11.281818 20 6 0 0.122010 6.432872 8.683173 21 6 0 -0.114160 6.374103 10.060771 22 6 0 0.817827 5.812368 10.915239 23 6 0 2.013691 5.303861 10.399546 24 6 0 2.264839 5.364906 9.026428 25 6 0 1.323780 5.925811 8.179840 26 6 0 0.065317 9.651160 2.725982 27 6 0 1.174697 9.300932 1.960736 28 6 0 1.276525 9.742005 0.653128 29 6 0 0.310458 10.530604 0.055141 30 6 0 -0.801522 10.887487 0.807242 31 6 0 -0.900501 10.445495 2.113011 32 1 0 4.012355 11.835294 6.107947 33 1 0 0.851188 12.602870 3.514234 34 1 0 0.925575 7.985642 5.320490 35 1 0 -2.207842 8.969391 4.137412 36 1 0 -2.742833 7.006216 8.933924 37 1 0 -1.027346 6.785479 10.475281 38 1 0 0.628388 5.772776 11.981488 39 1 0 3.192725 4.971101 8.628308 40 1 0 1.513375 5.968242 7.114589 41 1 0 1.952441 8.686502 2.392885 42 1 0 0.429436 10.854612 -0.971498 43 1 0 -1.592424 11.502730 0.395407 44 1 0 -0.928564 11.082698 4.834583 45 1 0 -0.245188 10.104479 6.142791 46 1 0 -0.478088 6.499641 3.616356 47 1 0 -2.251511 6.506134 3.627331 48 1 0 -1.372638 7.422596 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910689 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650609 4.233874 4.797599 0.000000 5 N 5.476898 3.880709 5.598389 2.842941 0.000000 6 N 5.963137 5.183626 6.207663 3.087805 1.352338 7 N 7.660949 5.338434 5.655340 4.492624 2.188486 8 N 2.551573 5.245159 7.420975 2.771035 4.369523 9 N 9.342946 12.664995 13.178985 9.016406 10.136734 10 C 7.242502 5.851136 6.189442 4.063214 2.083890 11 C 6.630847 4.031972 5.247051 3.805777 1.344183 12 C 4.116097 2.997933 5.823996 2.421454 1.448273 13 C 4.044522 2.870584 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875201 2.438242 3.848551 15 C 3.699062 3.806319 5.596180 2.956824 5.055584 16 C 1.735330 4.215983 7.167043 2.941140 4.273322 17 C 1.718774 6.327714 9.534454 4.992162 5.946704 18 C 2.540405 6.335995 8.794919 4.090507 5.348079 19 C 8.188604 11.554289 12.281318 7.987467 9.144398 20 C 3.985330 7.619283 9.498266 4.765179 6.046823 21 C 4.700653 8.699061 10.847710 6.081536 7.032018 22 C 6.073184 9.922662 11.647356 6.966499 7.934448 23 C 6.759169 10.192558 11.235768 6.770737 7.977305 24 C 6.291675 9.293663 9.939448 5.618957 7.123247 25 C 4.977413 7.977890 8.999267 4.484628 6.108690 26 C 5.271426 2.370688 3.620220 2.358994 3.017025 27 C 6.426979 3.619180 2.345856 2.652222 3.658907 28 C 7.589223 4.071283 1.345338 4.035162 4.672498 29 C 7.832702 3.614266 2.349193 4.946107 5.145491 30 C 6.919356 2.344028 3.605184 4.795351 4.708680 31 C 5.605976 1.357526 4.059273 3.681915 3.680159 32 H 8.027222 6.925400 6.840139 4.788864 3.125870 33 H 6.817596 3.433960 5.039818 4.293933 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221755 35 H 2.845340 2.276340 6.218715 3.354444 4.120133 36 H 2.454349 7.240257 10.612939 6.055111 6.874776 37 H 4.424467 8.703789 11.370058 6.580969 7.283201 38 H 6.770436 10.780643 12.692964 7.986091 8.780134 39 H 7.115402 9.737009 9.783825 5.805840 7.448810 40 H 4.918652 7.365351 7.994597 3.638740 5.615859 41 H 6.570626 4.507643 2.585363 2.258271 3.774910 42 H 8.864403 4.503506 2.589255 5.988863 6.112936 43 H 7.354127 2.554271 4.505625 5.761816 5.435891 44 H 4.186235 2.294826 6.136819 3.358537 2.074345 45 H 3.532782 3.821741 6.767375 2.726177 2.042326 46 H 4.196420 4.643698 5.470444 2.617544 5.175027 47 H 3.436259 4.390959 6.571111 3.936940 5.960282 48 H 4.593231 3.475733 4.882333 3.362089 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433584 6.421730 0.000000 9 N 9.140570 11.220783 7.629017 0.000000 10 C 1.317434 1.358423 5.724913 9.903826 0.000000 11 C 2.200994 1.318668 5.660013 11.303692 2.087024 12 C 2.437582 3.602458 3.365349 10.022216 3.475126 13 C 3.303471 4.415662 2.969722 10.005795 4.296300 14 C 4.612446 5.899016 2.477097 10.046992 5.730596 15 C 5.741397 6.934316 3.180421 10.373501 6.784851 16 C 4.718848 6.436036 1.300248 8.886053 5.988527 17 C 6.051473 8.058609 2.302734 7.749850 7.363978 18 C 5.247974 7.370270 1.381593 6.857718 6.549625 19 C 8.214392 10.353509 6.488914 1.157220 9.063340 20 C 5.621279 7.855873 2.467293 5.384142 6.838773 21 C 6.523867 8.771637 3.729673 4.825820 7.696280 22 C 7.239469 9.484586 4.874557 3.504900 8.302573 23 C 7.161438 9.367096 5.086923 2.591465 8.131523 24 C 6.346337 8.512030 4.253890 3.506461 7.319910 25 C 5.523843 7.717505 2.875532 4.827910 6.632552 26 C 4.034153 4.378968 4.429817 11.345658 4.667243 27 C 4.409624 4.486991 5.192897 11.526339 4.793355 28 C 5.493243 5.065067 6.538876 12.842713 5.642439 29 C 6.183131 5.524639 7.208201 13.923983 6.315762 30 C 5.922244 5.433279 6.683942 13.784522 6.220294 31 C 4.914824 4.879229 5.358007 12.559792 5.444233 32 H 2.098004 2.150684 6.344577 9.601240 1.080948 33 H 3.229866 2.145189 6.157206 12.251889 3.146155 34 H 3.230478 5.010952 1.933016 8.156676 4.366475 35 H 5.091322 6.136737 3.316961 10.938494 6.148907 36 H 6.924962 8.953036 3.344976 7.700964 8.222051 37 H 6.892945 9.094265 4.065645 5.629524 8.089955 38 H 8.066806 10.291236 5.831112 3.485881 9.097287 39 H 6.604245 8.657429 4.894090 3.488859 7.457346 40 H 5.119180 7.208140 2.530722 5.641237 6.206039 41 H 4.201978 4.550523 4.945000 10.729449 4.595761 42 H 7.129309 6.249618 8.280944 14.926811 7.140249 43 H 6.715117 6.102988 7.438728 14.689736 6.986849 44 H 3.263701 3.958501 4.077589 10.951239 4.120688 45 H 2.520379 4.181391 2.755488 9.195447 3.746161 46 H 5.635919 6.957646 3.005702 9.656272 6.662367 47 H 6.638057 7.923507 3.472887 10.549276 7.743681 48 H 6.092826 6.951970 4.187342 11.338532 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386895 1.551824 0.000000 14 C 4.799425 2.545197 1.563355 0.000000 15 C 5.895168 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976449 2.526698 1.506845 2.481720 17 C 7.236341 4.808029 4.826087 3.916754 4.665901 18 C 6.680753 4.390953 4.277089 3.673235 4.351177 19 C 10.349780 8.951814 8.927776 8.921264 9.276823 20 C 7.383749 5.363032 5.287829 4.937675 5.488933 21 C 8.362308 6.396934 6.525169 6.143800 6.775060 22 C 9.233774 7.471597 7.589848 7.341022 7.892034 23 C 9.233214 7.660967 7.624630 7.539662 7.941798 24 C 8.356068 6.823515 6.599961 6.600224 6.884438 25 C 7.388657 5.631527 5.348163 5.240417 5.573904 26 C 3.311834 2.515273 1.525467 2.537206 2.998826 27 C 3.728521 3.582609 2.535950 3.621157 3.663563 28 C 4.389217 4.717838 3.805916 4.764105 4.653950 29 C 4.697245 5.075128 4.347947 5.118540 5.094460 30 C 4.367889 4.385603 3.844190 4.417131 4.637190 31 C 3.678099 3.103678 2.557356 3.122478 3.617063 32 H 3.130481 4.461634 5.222114 6.633793 7.634828 33 H 1.080397 2.862560 3.591031 4.876496 5.919309 34 H 4.378189 2.658183 1.930824 2.489938 3.085994 35 H 4.917045 2.740304 2.164064 1.091867 2.153751 36 H 8.159772 5.769103 5.885542 4.952576 5.662555 37 H 8.604628 6.548545 6.813261 6.306127 7.047891 38 H 10.066968 8.330089 8.549216 8.270339 8.869592 39 H 8.604220 7.280105 6.942032 7.076630 7.227354 40 H 6.845716 5.148810 4.635748 4.618394 4.802838 41 H 4.016037 3.827849 2.732284 3.865168 3.817032 42 H 5.527473 6.121992 5.430737 6.168614 6.057670 43 H 5.013215 5.061998 4.689608 5.088481 5.348194 44 H 2.725993 1.089814 2.184532 2.816708 4.228143 45 H 3.299217 1.089354 2.176917 2.735607 4.181212 46 H 6.069638 4.220290 2.781830 2.168653 1.091192 47 H 6.848161 4.712034 3.512142 2.171897 1.091935 48 H 5.883326 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295912 6.771168 27 C 4.878296 7.245451 6.566110 10.540956 7.384110 28 C 6.127900 8.532493 7.914710 11.877412 8.761558 29 C 6.575928 8.988848 8.556218 12.919443 9.553526 30 C 5.869395 8.216839 7.963500 12.729702 9.095427 31 C 4.530374 6.859194 6.612003 11.484816 7.766190 32 H 6.772574 7.962748 7.060527 8.854850 7.138119 33 H 5.741490 7.651089 7.229805 11.268248 8.081987 34 H 2.451170 4.201302 3.186772 7.100567 3.790046 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820893 2.742413 2.723919 4.581958 2.158009 38 H 6.859627 5.067071 4.644700 2.672083 3.401621 39 H 6.183640 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686132 4.591149 2.147611 41 H 4.901218 7.149265 6.296227 9.786981 6.927991 42 H 7.639252 10.054212 9.631882 13.937852 10.623510 43 H 6.509478 8.771555 8.658741 13.616885 9.865587 44 H 3.391305 5.163513 5.013854 9.864998 6.126683 45 H 2.566225 3.952362 3.545701 8.111435 4.479852 46 H 2.769555 4.794071 4.199597 8.596573 5.102668 47 H 2.685486 4.465477 4.391185 9.443544 5.585741 48 H 3.436835 5.699228 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075601 9.032096 7.931298 6.723580 27 C 8.708505 9.616682 9.375180 8.161171 7.077494 28 C 10.088633 10.998335 10.734672 9.499890 8.439015 29 C 10.842945 11.851621 11.714374 10.535085 9.393704 30 C 10.318474 11.425880 11.450528 10.366121 9.137305 31 C 8.964456 10.094441 10.178191 9.144785 7.885518 32 H 7.904275 8.342105 8.066728 7.310079 6.814922 33 H 9.087716 10.044247 10.101210 9.207106 8.159310 34 H 5.113548 6.002995 5.845746 4.732426 3.546457 35 H 6.797441 8.066003 8.394746 7.543186 6.170653 36 H 2.929040 4.246078 5.260283 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271307 9.065237 8.692102 7.425260 6.442475 42 H 11.919791 12.917801 12.752307 11.552666 10.432637 43 H 11.041166 12.200672 12.309054 11.271462 10.010178 44 H 7.081467 8.234115 8.545211 7.775766 6.546548 45 H 5.411418 6.506034 6.802089 6.089264 4.906373 46 H 6.455904 7.444827 7.324652 6.170912 4.939778 47 H 6.780476 7.938246 8.093225 7.130923 5.817630 48 H 7.837398 8.942069 8.944589 7.837207 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638017 5.628024 6.451486 7.214064 7.222826 33 H 3.154604 3.663441 4.068339 4.068415 3.605800 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761195 4.036015 4.987784 5.044221 4.092293 36 H 7.308897 8.320944 9.602675 10.028793 9.212812 37 H 8.334128 9.147348 10.513019 11.153251 10.504687 38 H 10.051035 10.637754 12.021090 12.844289 12.372093 39 H 8.156046 8.202219 9.488775 10.616719 10.588990 40 H 5.909368 6.146847 7.486512 8.491052 8.327084 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982134 4.913699 4.968204 4.034070 45 H 3.460708 4.489025 5.708187 6.127790 5.421318 46 H 3.319658 3.649659 4.729938 5.436241 5.220049 47 H 4.008904 4.725181 5.635937 5.959915 5.408477 48 H 2.672602 3.194827 3.928985 4.239610 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482840 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996811 4.958516 0.000000 35 H 2.825991 7.126518 4.790427 3.490808 0.000000 36 H 7.857969 8.771471 8.579776 5.241507 5.210259 37 H 9.129040 8.364976 9.264292 5.641468 6.806734 38 H 11.025364 9.094165 10.880910 7.025239 8.932641 39 H 9.443124 7.358068 9.480529 5.016880 8.082116 40 H 7.133609 6.456046 7.577554 2.763006 5.631867 41 H 3.363282 5.287705 4.219966 3.180650 4.520106 42 H 3.383830 7.994847 4.832812 6.932983 6.050641 43 H 2.132291 8.009823 4.112011 6.554896 4.560608 44 H 2.795312 5.157571 2.687333 3.642210 2.566840 45 H 4.096933 4.596043 3.788577 2.556625 3.026876 46 H 4.243612 7.405491 6.247144 2.661305 3.059937 47 H 4.431361 8.590077 6.841763 3.892250 2.515894 48 H 3.072650 7.889563 5.747179 3.761485 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708943 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950568 2.471003 0.000000 41 H 8.225214 8.821460 10.108622 7.363628 5.465913 42 H 11.090123 12.235555 13.915620 11.593435 9.509802 43 H 9.718454 11.143412 13.114940 11.547315 9.242507 44 H 6.059198 7.091779 9.038674 8.290295 6.108941 45 H 4.860852 5.513438 7.322374 6.659475 4.598411 46 H 5.801915 6.886817 8.469242 6.397732 4.060289 47 H 5.352701 6.962114 8.866993 7.550219 5.159909 48 H 6.692478 8.111260 9.929693 8.104833 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472565 5.967140 4.508150 0.000000 45 H 4.571874 7.185466 6.066513 1.770685 0.000000 46 H 3.490948 6.390444 6.053689 4.763551 4.408171 47 H 4.893983 6.873570 5.987127 4.914528 4.827106 48 H 3.557193 5.135108 4.549726 4.420182 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776473103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000013 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2411 1732. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000157 -0.000000083 2 9 0.000000190 0.000000736 0.000000377 3 9 0.000000091 0.000000660 0.000000136 4 8 -0.000000044 0.000000070 -0.000000050 5 7 0.000000534 -0.000000353 0.000000482 6 7 -0.000000123 0.000000147 0.000000484 7 7 0.000000841 -0.000000266 0.000000366 8 7 -0.000000133 0.000000059 -0.000000272 9 7 -0.000000378 -0.000001518 -0.000000650 10 6 0.000000379 -0.000000391 0.000000642 11 6 0.000000156 -0.000000046 0.000000695 12 6 0.000000380 0.000000269 0.000000324 13 6 0.000000037 0.000000212 0.000000067 14 6 -0.000000028 0.000000458 -0.000000023 15 6 -0.000000219 0.000000480 -0.000000230 16 6 -0.000000084 0.000000084 -0.000000175 17 6 -0.000000154 -0.000000142 -0.000000205 18 6 -0.000000256 -0.000000230 -0.000000070 19 6 -0.000000723 -0.000001083 -0.000000852 20 6 -0.000000205 -0.000000482 -0.000000417 21 6 -0.000000187 -0.000000696 -0.000000206 22 6 -0.000000159 -0.000000973 -0.000000486 23 6 -0.000000265 -0.000001042 -0.000000487 24 6 -0.000000375 -0.000000840 -0.000000316 25 6 -0.000000270 -0.000000599 -0.000000412 26 6 0.000000148 0.000000474 0.000000155 27 6 -0.000000034 0.000000502 0.000000225 28 6 0.000000136 0.000000647 0.000000154 29 6 0.000000213 0.000000877 0.000000334 30 6 0.000000188 0.000000882 0.000000438 31 6 0.000000379 0.000000594 0.000000266 32 1 0.000000402 -0.000000519 0.000000533 33 1 0.000000521 0.000000224 0.000000558 34 1 -0.000000022 -0.000000025 -0.000000077 35 1 0.000000066 0.000000501 0.000000123 36 1 -0.000000174 -0.000000187 -0.000000237 37 1 -0.000000199 -0.000000629 -0.000000270 38 1 -0.000000299 -0.000001057 -0.000000491 39 1 -0.000000455 -0.000000851 -0.000000604 40 1 -0.000000304 -0.000000429 -0.000000446 41 1 0.000000017 0.000000307 0.000000016 42 1 0.000000254 0.000001030 0.000000363 43 1 0.000000332 0.000001045 0.000000477 44 1 0.000000327 0.000000239 0.000000421 45 1 0.000000182 -0.000000013 0.000000197 46 1 -0.000000259 0.000000405 -0.000000318 47 1 -0.000000252 0.000000608 -0.000000311 48 1 -0.000000160 0.000000702 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001518 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000116 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 52 70 110 DE= 2.73D-11 DEPred=-1.75D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00257 0.00306 0.00384 0.00785 Eigenvalues --- 0.00823 0.01013 0.01211 0.01598 0.01661 Eigenvalues --- 0.01829 0.01933 0.02028 0.02107 0.02126 Eigenvalues --- 0.02176 0.02190 0.02205 0.02221 0.02230 Eigenvalues --- 0.02236 0.02248 0.02255 0.02264 0.02274 Eigenvalues --- 0.02289 0.02299 0.02324 0.02358 0.02436 Eigenvalues --- 0.02521 0.02714 0.03319 0.03402 0.04432 Eigenvalues --- 0.04878 0.04996 0.05147 0.05521 0.05537 Eigenvalues --- 0.05612 0.05949 0.06684 0.06806 0.06996 Eigenvalues --- 0.07206 0.08507 0.08667 0.09581 0.12673 Eigenvalues --- 0.14962 0.15506 0.15803 0.15900 0.15924 Eigenvalues --- 0.15981 0.15998 0.16002 0.16003 0.16016 Eigenvalues --- 0.16023 0.16054 0.16146 0.17385 0.17952 Eigenvalues --- 0.19109 0.19546 0.20450 0.21874 0.22119 Eigenvalues --- 0.22649 0.22951 0.23221 0.23574 0.23676 Eigenvalues --- 0.23889 0.24230 0.24673 0.24937 0.24967 Eigenvalues --- 0.25019 0.25107 0.25748 0.26214 0.26852 Eigenvalues --- 0.28333 0.29200 0.29584 0.30089 0.30889 Eigenvalues --- 0.33096 0.33868 0.34323 0.34519 0.34697 Eigenvalues --- 0.34722 0.34987 0.35125 0.35378 0.35481 Eigenvalues --- 0.35532 0.35575 0.35586 0.35616 0.35629 Eigenvalues --- 0.35954 0.36070 0.36244 0.36529 0.36763 Eigenvalues --- 0.38387 0.40509 0.40772 0.42714 0.43052 Eigenvalues --- 0.43467 0.44222 0.45868 0.46143 0.46635 Eigenvalues --- 0.47214 0.47308 0.47666 0.47815 0.48187 Eigenvalues --- 0.48570 0.49369 0.50931 0.51580 0.51938 Eigenvalues --- 0.52386 0.53865 0.53979 0.56548 0.60327 Eigenvalues --- 0.64896 0.67108 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.00198564D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27507 0.72493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 -0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 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0.00000 3.14062 D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 -0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D112 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.012463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927023 6.670893 2 9 0 -1.997754 10.815094 2.821749 3 9 0 2.359740 9.388037 -0.061916 4 8 0 1.085626 8.421239 4.461234 5 7 0 1.126773 11.192986 5.092106 6 7 0 2.133676 10.914653 5.950881 7 7 0 2.715829 12.606094 4.574903 8 7 0 -0.490484 7.381935 6.489620 9 7 0 3.766028 4.254072 11.994207 10 6 0 3.058705 11.785223 5.601508 11 6 0 1.495592 12.200624 4.282498 12 6 0 -0.102810 10.427997 5.112371 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349481 8.336415 4.371342 15 6 0 -1.363215 7.113829 3.443059 16 6 0 -1.475574 7.878475 5.801368 17 6 0 -2.192674 7.231316 8.033137 18 6 0 -0.873235 7.015048 7.765431 19 6 0 2.984001 4.723201 11.281810 20 6 0 0.122013 6.432874 8.683171 21 6 0 -0.114151 6.374113 10.060770 22 6 0 0.817837 5.812378 10.915237 23 6 0 2.013696 5.303863 10.399540 24 6 0 2.264838 5.364901 9.026420 25 6 0 1.323778 5.925805 8.179835 26 6 0 0.065314 9.651161 2.725980 27 6 0 1.174697 9.300936 1.960738 28 6 0 1.276527 9.742007 0.653130 29 6 0 0.310459 10.530602 0.055139 30 6 0 -0.801524 10.887482 0.807237 31 6 0 -0.900506 10.445492 2.113006 32 1 0 4.012337 11.835289 6.107994 33 1 0 0.851222 12.602844 3.514212 34 1 0 0.925571 7.985650 5.320493 35 1 0 -2.207847 8.969391 4.137413 36 1 0 -2.742831 7.006213 8.933924 37 1 0 -1.027333 6.785495 10.475283 38 1 0 0.628403 5.772792 11.981487 39 1 0 3.192721 4.971089 8.628298 40 1 0 1.513368 5.968231 7.114582 41 1 0 1.952442 8.686509 2.392890 42 1 0 0.429438 10.854609 -0.971500 43 1 0 -1.592427 11.502722 0.395399 44 1 0 -0.928567 11.082708 4.834568 45 1 0 -0.245209 10.104489 6.142787 46 1 0 -0.478089 6.499645 3.616354 47 1 0 -2.251512 6.506134 3.627332 48 1 0 -1.372643 7.422597 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476895 3.880721 5.598391 2.842934 0.000000 6 N 5.963120 5.183637 6.207688 3.087810 1.352338 7 N 7.660947 5.338455 5.655331 4.492604 2.188486 8 N 2.551573 5.245161 7.420973 2.771033 4.369516 9 N 9.342946 12.664998 13.178973 9.016402 10.136725 10 C 7.242489 5.851153 6.189460 4.063207 2.083890 11 C 6.630851 4.031991 5.247030 3.805755 1.344183 12 C 4.116098 2.997933 5.823994 2.421454 1.448273 13 C 4.044522 2.870585 4.881465 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699062 3.806314 5.596183 2.956827 5.055583 16 C 1.735330 4.215985 7.167043 2.941138 4.273318 17 C 1.718774 6.327719 9.534453 4.992160 5.946698 18 C 2.540405 6.335999 8.794917 4.090504 5.348071 19 C 8.188604 11.554292 12.281307 7.987463 9.144389 20 C 3.985330 7.619287 9.498260 4.765175 6.046814 21 C 4.700654 8.699063 10.847703 6.081529 7.032003 22 C 6.073185 9.922664 11.647346 6.966492 7.934434 23 C 6.759169 10.192562 11.235759 6.770733 7.977296 24 C 6.291674 9.293667 9.939441 5.618956 7.123244 25 C 4.977412 7.977895 8.999262 4.484629 6.108688 26 C 5.271427 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589225 4.071283 1.345338 4.035162 4.672502 29 C 7.832706 3.614266 2.349193 4.946107 5.145499 30 C 6.919360 2.344028 3.605184 4.795351 4.708690 31 C 5.605979 1.357526 4.059273 3.681915 3.680168 32 H 8.027203 6.925417 6.840169 4.788861 3.125870 33 H 6.817611 3.433981 5.039772 4.293905 2.133864 34 H 4.129600 4.774443 5.744028 0.976566 3.221746 35 H 2.845341 2.276341 6.218720 3.354444 4.120134 36 H 2.454349 7.240262 10.612938 6.055108 6.874771 37 H 4.424469 8.703790 11.370050 6.580960 7.283182 38 H 6.770437 10.780644 12.692953 7.986083 8.780116 39 H 7.115401 9.737014 9.783818 5.805842 7.448812 40 H 4.918650 7.365357 7.994594 3.638745 5.615865 41 H 6.570626 4.507643 2.585363 2.258271 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112944 43 H 7.354132 2.554271 4.505625 5.761816 5.435903 44 H 4.186249 2.294824 6.136809 3.358537 2.074346 45 H 3.532775 3.821736 6.767377 2.726183 2.042325 46 H 4.196420 4.643693 5.470443 2.617547 5.175024 47 H 3.436259 4.390956 6.571115 3.936941 5.960281 48 H 4.593231 3.475726 4.882339 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433571 6.421714 0.000000 9 N 9.140553 11.220751 7.629017 0.000000 10 C 1.317434 1.358423 5.724895 9.903794 0.000000 11 C 2.200994 1.318668 5.660004 11.303673 2.087024 12 C 2.437581 3.602458 3.365353 10.022222 3.475125 13 C 3.303476 4.415656 2.969722 10.005794 4.296301 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741401 6.934309 3.180421 10.373499 6.784851 16 C 4.718836 6.436028 1.300248 8.886053 5.988515 17 C 6.051451 8.058599 2.302734 7.749850 7.363957 18 C 5.247954 7.370254 1.381593 6.857718 6.549602 19 C 8.214374 10.353479 6.488913 1.157220 9.063308 20 C 5.621258 7.855851 2.467293 5.384142 6.838746 21 C 6.523835 8.771609 3.729672 4.825820 7.696243 22 C 7.239439 9.484555 4.874556 3.504900 8.302534 23 C 7.161419 9.367068 5.086922 2.591465 8.131493 24 C 6.346330 8.512008 4.253891 3.506461 7.319890 25 C 5.523837 7.717486 2.875532 4.827909 6.632534 26 C 4.034169 4.378970 4.429817 11.345655 4.667255 27 C 4.409645 4.486983 5.192895 11.526332 4.793368 28 C 5.493266 5.065065 6.538875 12.842705 5.642458 29 C 6.183154 5.524648 7.208201 13.923977 6.315785 30 C 5.922264 5.433296 6.683942 13.784519 6.220317 31 C 4.914840 4.879243 5.358008 12.559791 5.444252 32 H 2.098004 2.150684 6.344556 9.601199 1.080948 33 H 3.229866 2.145189 6.157201 12.251874 3.146155 34 H 3.230474 5.010931 1.933013 8.156673 4.366461 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924938 8.953028 3.344975 7.700965 8.222029 37 H 6.892905 9.094236 4.065643 5.629524 8.089911 38 H 8.066770 10.291202 5.831110 3.485881 9.097242 39 H 6.604248 8.657409 4.894090 3.488859 7.457334 40 H 5.119187 7.208128 2.530723 5.641237 6.206034 41 H 4.201997 4.550504 4.944997 10.729440 4.595768 42 H 7.129333 6.249629 8.280944 14.926804 7.140274 43 H 6.715136 6.103012 7.438729 14.689735 6.986874 44 H 3.263699 3.958505 4.077601 10.951252 4.120688 45 H 2.520374 4.181391 2.755495 9.195462 3.746158 46 H 5.635924 6.957633 3.005702 9.656270 6.662363 47 H 6.638056 7.923502 3.472886 10.549273 7.743678 48 H 6.092836 6.951968 4.187342 11.338530 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236341 4.808033 4.826087 3.916754 4.665901 18 C 6.680746 4.390957 4.277089 3.673235 4.351177 19 C 10.349762 8.951820 8.927775 8.921264 9.276821 20 C 7.383738 5.363037 5.287829 4.937675 5.488932 21 C 8.362293 6.396934 6.525166 6.143799 6.775061 22 C 9.233757 7.471599 7.589845 7.341021 7.892034 23 C 9.233198 7.660973 7.624630 7.539662 7.941797 24 C 8.356055 6.823525 6.599963 6.600224 6.884435 25 C 7.388647 5.631538 5.348165 5.240417 5.573902 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582608 2.535950 3.621159 3.663565 28 C 4.389203 4.717837 3.805916 4.764107 4.653951 29 C 4.697242 5.075127 4.347948 5.118542 5.094460 30 C 4.367897 4.385602 3.844190 4.417132 4.637188 31 C 3.678107 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591018 4.876494 5.919298 34 H 4.378169 2.658184 1.930825 2.489938 3.085997 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159774 5.769106 5.885543 4.952577 5.662555 37 H 8.604613 6.548541 6.813256 6.306126 7.047893 38 H 10.066949 8.330088 8.549212 8.270338 8.869593 39 H 8.604208 7.280118 6.942036 7.076630 7.227350 40 H 6.845710 5.148825 4.635754 4.618394 4.802833 41 H 4.016010 3.827848 2.732285 3.865169 3.817035 42 H 5.527471 6.121990 5.430737 6.168616 6.057671 43 H 5.013230 5.061997 4.689608 5.088482 5.348192 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566108 10.540950 7.384106 28 C 6.127901 8.532493 7.914708 11.877404 8.761554 29 C 6.575929 8.988850 8.556217 12.919438 9.553524 30 C 5.869397 8.216842 7.963502 12.729699 9.095427 31 C 4.530375 6.859197 6.612004 11.484815 7.766191 32 H 6.772559 7.962719 7.060498 8.854808 7.138084 33 H 5.741492 7.651098 7.229805 11.268234 8.081981 34 H 2.451168 4.201299 3.186769 7.100563 3.790042 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786972 6.927985 42 H 7.639253 10.054214 9.631882 13.937846 10.623508 43 H 6.509480 8.771560 8.658743 13.616885 9.865588 44 H 3.391316 5.163528 5.013868 9.865011 6.126697 45 H 2.566224 3.952362 3.545707 8.111450 4.479862 46 H 2.769555 4.794071 4.199598 8.596571 5.102667 47 H 2.685485 4.465476 4.391184 9.443541 5.585740 48 H 3.436835 5.699228 5.407530 10.257513 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032093 7.931298 6.723581 27 C 8.708499 9.616675 9.375174 8.161167 7.077492 28 C 10.088627 10.998328 10.734666 9.499885 8.439012 29 C 10.842941 11.851616 11.714369 10.535083 9.393703 30 C 10.318473 11.425878 11.450526 10.366121 9.137305 31 C 8.964455 10.094440 10.178191 9.144786 7.885520 32 H 7.904226 8.342054 8.066687 7.310054 6.814900 33 H 9.087710 10.044238 10.101199 9.207094 8.159301 34 H 5.113541 6.002988 5.845743 4.732426 3.546458 35 H 6.797441 8.066002 8.394746 7.543186 6.170654 36 H 2.929043 4.246080 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271298 9.065228 8.692094 7.425254 6.442471 42 H 11.919787 12.917796 12.752302 11.552662 10.432635 43 H 11.041166 12.200671 12.309054 11.271463 10.010180 44 H 7.081478 8.234126 8.545225 7.775782 6.546565 45 H 5.411421 6.506041 6.802103 6.089284 4.906392 46 H 6.455905 7.444827 7.324650 6.170909 4.939775 47 H 6.780477 7.938246 8.093223 7.130918 5.817625 48 H 7.837398 8.942069 8.944588 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628044 6.451514 7.214095 7.222854 33 H 3.154583 3.663403 4.068300 4.068390 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308898 8.320944 9.602675 10.028795 9.212816 37 H 8.334123 9.147341 10.513012 11.153247 10.504685 38 H 10.051030 10.637746 12.021081 12.844283 12.372090 39 H 8.156047 8.202216 9.488771 10.616717 10.588990 40 H 5.909371 6.146847 7.486511 8.491052 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913690 4.968194 4.034062 45 H 3.460707 4.489027 5.708188 6.127789 5.421315 46 H 3.319655 3.649657 4.729935 5.436238 5.220045 47 H 4.008904 4.725184 5.635939 5.959916 5.408477 48 H 2.672602 3.194831 3.928989 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996799 4.958494 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857973 8.771439 8.579789 5.241503 5.210259 37 H 9.129038 8.364921 9.264288 5.641459 6.806733 38 H 11.025362 9.094107 10.880901 7.025232 8.932640 39 H 9.443126 7.358053 9.480516 5.016883 8.082117 40 H 7.133612 6.456039 7.577546 2.763013 5.631869 41 H 3.363282 5.287720 4.219921 3.180649 4.520109 42 H 3.383830 7.994882 4.832788 6.932983 6.050646 43 H 2.132291 8.009852 4.112017 6.554897 4.560611 44 H 2.795306 5.157570 2.687342 3.642214 2.566844 45 H 4.096929 4.596039 3.788581 2.556633 3.026866 46 H 4.243608 7.405491 6.247123 2.661309 3.059937 47 H 4.431360 8.590074 6.841757 3.892251 2.515895 48 H 3.072646 7.889572 5.747165 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821450 10.108611 7.363624 5.465913 42 H 11.090125 12.235551 13.915614 11.593432 9.509801 43 H 9.718459 11.143412 13.114939 11.547316 9.242510 44 H 6.059215 7.091787 9.038683 8.290313 6.108960 45 H 4.860852 5.513435 7.322377 6.659499 4.598436 46 H 5.801915 6.886819 8.469243 6.397727 4.060283 47 H 5.352700 6.962117 8.866995 7.550212 5.159900 48 H 6.692478 8.111260 9.929694 8.104830 5.718823 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508142 0.000000 45 H 4.571878 7.185465 6.066508 1.770685 0.000000 46 H 3.490948 6.390440 6.053684 4.763554 4.408174 47 H 4.893987 6.873572 5.987126 4.914532 4.827103 48 H 3.557200 5.135109 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779553450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000007 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2359 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000188 -0.000000083 2 9 0.000000247 0.000000720 0.000000384 3 9 0.000000040 0.000000657 0.000000160 4 8 -0.000000033 0.000000104 -0.000000057 5 7 0.000000366 -0.000000096 0.000000338 6 7 0.000000338 -0.000000342 0.000000429 7 7 0.000000398 -0.000000245 0.000000591 8 7 -0.000000108 -0.000000068 -0.000000157 9 7 -0.000000437 -0.000001494 -0.000000667 10 6 0.000000403 -0.000000293 0.000000514 11 6 0.000000472 0.000000266 0.000000622 12 6 0.000000195 0.000000139 0.000000305 13 6 0.000000096 0.000000146 0.000000131 14 6 -0.000000046 0.000000404 -0.000000047 15 6 -0.000000191 0.000000506 -0.000000224 16 6 -0.000000108 0.000000149 -0.000000114 17 6 -0.000000123 -0.000000108 -0.000000174 18 6 -0.000000177 -0.000000218 -0.000000238 19 6 -0.000000527 -0.000001192 -0.000000710 20 6 -0.000000239 -0.000000486 -0.000000354 21 6 -0.000000230 -0.000000695 -0.000000318 22 6 -0.000000300 -0.000000937 -0.000000435 23 6 -0.000000310 -0.000001023 -0.000000517 24 6 -0.000000348 -0.000000809 -0.000000480 25 6 -0.000000306 -0.000000542 -0.000000414 26 6 0.000000139 0.000000472 0.000000181 27 6 0.000000058 0.000000461 0.000000132 28 6 0.000000167 0.000000645 0.000000118 29 6 0.000000205 0.000000870 0.000000363 30 6 0.000000253 0.000000889 0.000000381 31 6 0.000000199 0.000000688 0.000000274 32 1 0.000000401 -0.000000570 0.000000511 33 1 0.000000491 0.000000232 0.000000697 34 1 -0.000000061 -0.000000051 -0.000000074 35 1 0.000000057 0.000000516 0.000000097 36 1 -0.000000172 -0.000000180 -0.000000229 37 1 -0.000000184 -0.000000654 -0.000000274 38 1 -0.000000302 -0.000001091 -0.000000454 39 1 -0.000000417 -0.000000842 -0.000000588 40 1 -0.000000295 -0.000000405 -0.000000419 41 1 0.000000007 0.000000287 0.000000028 42 1 0.000000253 0.000001024 0.000000372 43 1 0.000000340 0.000001048 0.000000492 44 1 0.000000307 0.000000255 0.000000432 45 1 0.000000200 -0.000000045 0.000000262 46 1 -0.000000254 0.000000399 -0.000000316 47 1 -0.000000251 0.000000613 -0.000000309 48 1 -0.000000155 0.000000710 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000026 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 52 70 111 DE= -5.50D-11 DEPred=-5.01D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00251 0.00299 0.00349 0.00404 0.00760 Eigenvalues --- 0.00846 0.01015 0.01102 0.01604 0.01659 Eigenvalues --- 0.01829 0.01935 0.02029 0.02105 0.02126 Eigenvalues --- 0.02176 0.02191 0.02203 0.02222 0.02230 Eigenvalues --- 0.02237 0.02250 0.02258 0.02263 0.02274 Eigenvalues --- 0.02288 0.02298 0.02341 0.02351 0.02434 Eigenvalues --- 0.02516 0.02710 0.03294 0.03374 0.04439 Eigenvalues --- 0.04787 0.05007 0.05146 0.05389 0.05534 Eigenvalues --- 0.05611 0.05924 0.06614 0.06910 0.07014 Eigenvalues --- 0.07264 0.08482 0.08706 0.09551 0.12407 Eigenvalues --- 0.14941 0.15315 0.15579 0.15868 0.15916 Eigenvalues --- 0.15979 0.15997 0.16002 0.16003 0.16009 Eigenvalues --- 0.16018 0.16057 0.16147 0.17325 0.17844 Eigenvalues --- 0.18887 0.19159 0.20457 0.21894 0.22053 Eigenvalues --- 0.22784 0.22952 0.22985 0.23518 0.23686 Eigenvalues --- 0.23890 0.24153 0.24678 0.24760 0.24988 Eigenvalues --- 0.24999 0.25106 0.25742 0.26116 0.26669 Eigenvalues --- 0.28110 0.29211 0.29603 0.30122 0.30783 Eigenvalues --- 0.33100 0.33872 0.34329 0.34500 0.34699 Eigenvalues --- 0.34723 0.34941 0.35083 0.35321 0.35482 Eigenvalues --- 0.35532 0.35569 0.35584 0.35608 0.35626 Eigenvalues --- 0.35949 0.36038 0.36238 0.36448 0.36657 Eigenvalues --- 0.38385 0.40492 0.40745 0.42734 0.43088 Eigenvalues --- 0.43412 0.43870 0.45905 0.46139 0.46273 Eigenvalues --- 0.47210 0.47305 0.47642 0.47736 0.48157 Eigenvalues --- 0.48568 0.49356 0.50958 0.51159 0.51693 Eigenvalues --- 0.52388 0.53725 0.53955 0.56025 0.60085 Eigenvalues --- 0.63723 0.67123 1.29497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.29604510D-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= 2.50663852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15145 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 0.00000 0.00000 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3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.486895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927014 6.670889 2 9 0 -1.997749 10.815101 2.821756 3 9 0 2.359734 9.388034 -0.061920 4 8 0 1.085626 8.421230 4.461230 5 7 0 1.126781 11.192981 5.092102 6 7 0 2.133693 10.914642 5.950864 7 7 0 2.715829 12.606097 4.574896 8 7 0 -0.490484 7.381936 6.489621 9 7 0 3.766027 4.254085 11.994216 10 6 0 3.058718 11.785216 5.601489 11 6 0 1.495589 12.200629 4.282501 12 6 0 -0.102802 10.427991 5.112374 13 6 0 -0.055572 9.191724 4.175586 14 6 0 -1.349482 8.336415 4.371342 15 6 0 -1.363221 7.113830 3.443057 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192677 7.231308 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984000 4.723212 11.281817 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114162 6.374098 10.060770 22 6 0 0.817826 5.812367 10.915238 23 6 0 2.013695 5.303870 10.399545 24 6 0 2.264846 5.364922 9.026428 25 6 0 1.323786 5.925823 8.179841 26 6 0 0.065314 9.651160 2.725981 27 6 0 1.174695 9.300932 1.960736 28 6 0 1.276524 9.742006 0.653128 29 6 0 0.310458 10.530606 0.055141 30 6 0 -0.801522 10.887489 0.807242 31 6 0 -0.900503 10.445496 2.113010 32 1 0 4.012355 11.835278 6.107965 33 1 0 0.851209 12.602856 3.514227 34 1 0 0.925572 7.985643 5.320490 35 1 0 -2.207846 8.969395 4.137415 36 1 0 -2.742836 7.006202 8.933920 37 1 0 -1.027352 6.785466 10.475279 38 1 0 0.628385 5.772769 11.981486 39 1 0 3.192736 4.971125 8.628309 40 1 0 1.513382 5.968259 7.114590 41 1 0 1.952438 8.686501 2.392885 42 1 0 0.429437 10.854615 -0.971497 43 1 0 -1.592424 11.502733 0.395407 44 1 0 -0.928561 11.082702 4.834579 45 1 0 -0.245194 10.104480 6.142790 46 1 0 -0.478097 6.499643 3.616350 47 1 0 -2.251520 6.506139 3.627330 48 1 0 -1.372649 7.422601 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476905 3.880715 5.598388 2.842938 0.000000 6 N 5.963138 5.183632 6.207672 3.087808 1.352338 7 N 7.660957 5.338444 5.655333 4.492615 2.188486 8 N 2.551573 5.245159 7.420974 2.771033 4.369516 9 N 9.342946 12.664993 13.178979 9.016403 10.136719 10 C 7.242505 5.851145 6.189447 4.063211 2.083890 11 C 6.630857 4.031982 5.247041 3.805768 1.344183 12 C 4.116106 2.997934 5.823994 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848551 15 C 3.699057 3.806316 5.596182 2.956826 5.055584 16 C 1.735330 4.215985 7.167043 2.941139 4.273321 17 C 1.718774 6.327719 9.534454 4.992163 5.946707 18 C 2.540405 6.335997 8.794919 4.090506 5.348075 19 C 8.188604 11.554288 12.281313 7.987464 9.144384 20 C 3.985330 7.619284 9.498263 4.765177 6.046815 21 C 4.700653 8.699064 10.847710 6.081537 7.032015 22 C 6.073184 9.922664 11.647354 6.966499 7.934442 23 C 6.759169 10.192558 11.235764 6.770734 7.977292 24 C 6.291675 9.293660 9.939441 5.618951 7.123228 25 C 4.977413 7.977888 8.999261 4.484623 6.108673 26 C 5.271429 2.370688 3.620220 2.358994 3.017027 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035161 4.672498 29 C 7.832706 3.614266 2.349193 4.946107 5.145493 30 C 6.919361 2.344028 3.605184 4.795351 4.708684 31 C 5.605980 1.357526 4.059273 3.681915 3.680163 32 H 8.027222 6.925408 6.840149 4.788862 3.125870 33 H 6.817610 3.433970 5.039797 4.293921 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221748 35 H 2.845341 2.276341 6.218719 3.354444 4.120133 36 H 2.454348 7.240263 10.612939 6.055112 6.874781 37 H 4.424467 8.703794 11.370060 6.580972 7.283205 38 H 6.770436 10.780646 12.692964 7.986092 8.780131 39 H 7.115402 9.737004 9.783816 5.805833 7.448787 40 H 4.918652 7.365347 7.994589 3.638731 5.615838 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112938 43 H 7.354133 2.554271 4.505625 5.761816 5.435896 44 H 4.186251 2.294826 6.136814 3.358537 2.074346 45 H 3.532788 3.821740 6.767375 2.726180 2.042325 46 H 4.196415 4.643694 5.470444 2.617546 5.175026 47 H 3.436250 4.390957 6.571115 3.936941 5.960282 48 H 4.593226 3.475728 4.882338 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421719 0.000000 9 N 9.140549 11.220754 7.629017 0.000000 10 C 1.317434 1.358423 5.724901 9.903796 0.000000 11 C 2.200994 1.318668 5.660006 11.303671 2.087024 12 C 2.437582 3.602458 3.365347 10.022211 3.475126 13 C 3.303473 4.415659 2.969721 10.005792 4.296300 14 C 4.612445 5.899014 2.477097 10.046992 5.730595 15 C 5.741400 6.934313 3.180425 10.373507 6.784852 16 C 4.718844 6.436033 1.300248 8.886053 5.988522 17 C 6.051469 8.058610 2.302734 7.749850 7.363975 18 C 5.247965 7.370262 1.381593 6.857718 6.549614 19 C 8.214371 10.353482 6.488914 1.157220 9.063312 20 C 5.621265 7.855858 2.467293 5.384142 6.838756 21 C 6.523857 8.771629 3.729673 4.825820 7.696268 22 C 7.239456 9.484573 4.874557 3.504900 8.302557 23 C 7.161419 9.367072 5.086923 2.591465 8.131498 24 C 6.346312 8.512000 4.253890 3.506461 7.319878 25 C 5.523821 7.717478 2.875532 4.827909 6.632523 26 C 4.034160 4.378968 4.429816 11.345654 4.667248 27 C 4.409633 4.486986 5.192896 11.526335 4.793359 28 C 5.493252 5.065064 6.538876 12.842709 5.642446 29 C 6.183140 5.524641 7.208201 13.923979 6.315770 30 C 5.922253 5.433285 6.683942 13.784518 6.220303 31 C 4.914831 4.879235 5.358007 12.559789 5.444241 32 H 2.098004 2.150684 6.344563 9.601204 1.080948 33 H 3.229866 2.145189 6.157201 12.251871 3.146155 34 H 3.230473 5.010940 1.933015 8.156673 4.366465 35 H 5.091320 6.136739 3.316961 10.938492 6.148907 36 H 6.924959 8.953040 3.344976 7.700965 8.222049 37 H 6.892941 9.094266 4.065646 5.629524 8.089950 38 H 8.066796 10.291227 5.831112 3.485881 9.097274 39 H 6.604217 8.657390 4.894089 3.488859 7.457308 40 H 5.119154 7.208107 2.530721 5.641237 6.206007 41 H 4.201985 4.550513 4.944998 10.729444 4.595762 42 H 7.129318 6.249620 8.280944 14.926806 7.140258 43 H 6.715125 6.102998 7.438729 14.689733 6.986860 44 H 3.263700 3.958503 4.077591 10.951236 4.120688 45 H 2.520377 4.181391 2.755487 9.195445 3.746159 46 H 5.635922 6.957640 3.005708 9.656281 6.662366 47 H 6.638057 7.923505 3.472891 10.549284 7.743680 48 H 6.092831 6.951969 4.187345 11.338539 6.995831 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895166 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976451 2.526698 1.506845 2.481720 17 C 7.236346 4.808036 4.826089 3.916754 4.665899 18 C 6.680749 4.390955 4.277090 3.673236 4.351179 19 C 10.349761 8.951809 8.927773 8.921265 9.276829 20 C 7.383740 5.363031 5.287828 4.937675 5.488937 21 C 8.362305 6.396937 6.525170 6.143801 6.775063 22 C 9.233767 7.471598 7.589848 7.341022 7.892038 23 C 9.233198 7.660963 7.624628 7.539663 7.941804 24 C 8.356045 6.823507 6.599957 6.600224 6.884445 25 C 7.388637 5.631520 5.348158 5.240417 5.573911 26 C 3.311832 2.515273 1.525467 2.537206 2.998825 27 C 3.728513 3.582608 2.535950 3.621158 3.663565 28 C 4.389210 4.717837 3.805916 4.764106 4.653951 29 C 4.697243 5.075127 4.347948 5.118542 5.094461 30 C 4.367893 4.385602 3.844191 4.417132 4.637189 31 C 3.678103 3.103678 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222116 6.633792 7.634829 33 H 1.080397 2.862560 3.591026 4.876496 5.919305 34 H 4.378178 2.658182 1.930824 2.489939 3.085999 35 H 4.917047 2.740302 2.164064 1.091867 2.153751 36 H 8.159780 5.769110 5.885545 4.952576 5.662552 37 H 8.604633 6.548552 6.813264 6.306128 7.047892 38 H 10.066965 8.330092 8.549218 8.270340 8.869595 39 H 8.604190 7.280094 6.942025 7.076630 7.227363 40 H 6.845690 5.148799 4.635740 4.618394 4.802847 41 H 4.016025 3.827848 2.732284 3.865169 3.817034 42 H 5.527471 6.121991 5.430737 6.168616 6.057671 43 H 5.013221 5.061998 4.689608 5.088483 5.348193 44 H 2.725996 1.089814 2.184532 2.816710 4.228145 45 H 3.299218 1.089354 2.176918 2.735605 4.181211 46 H 6.069632 4.220291 2.781829 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883324 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295909 6.771167 27 C 4.878296 7.245451 6.566109 10.540952 7.384108 28 C 6.127901 8.532494 7.914710 11.877407 8.761556 29 C 6.575929 8.988850 8.556218 12.919440 9.553525 30 C 5.869397 8.216842 7.963501 12.729699 9.095427 31 C 4.530375 6.859198 6.612004 11.484813 7.766190 32 H 6.772568 7.962741 7.060513 8.854815 7.138098 33 H 5.741492 7.651098 7.229805 11.268232 8.081980 34 H 2.451170 4.201302 3.186771 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296225 9.786977 6.927988 42 H 7.639253 10.054214 9.631883 13.937848 10.623509 43 H 6.509480 8.771560 8.658743 13.616883 9.865587 44 H 3.391311 5.163525 5.013860 9.864996 6.126686 45 H 2.566226 3.952368 3.545703 8.111433 4.479852 46 H 2.769555 4.794070 4.199601 8.596582 5.102673 47 H 2.685485 4.465472 4.391187 9.443552 5.585746 48 H 3.436835 5.699226 5.407531 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075601 9.032093 7.931293 6.723575 27 C 8.708505 9.616681 9.375176 8.161165 7.077489 28 C 10.088634 10.998334 10.734669 9.499884 8.439010 29 C 10.842946 11.851620 11.714371 10.535080 9.393700 30 C 10.318476 11.425880 11.450525 10.366117 9.137301 31 C 8.964458 10.094442 10.178189 9.144781 7.885514 32 H 7.904258 8.342083 8.066696 7.310042 6.814890 33 H 9.087717 10.044243 10.101197 9.207085 8.159292 34 H 5.113548 6.002994 5.845744 4.732421 3.546451 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246078 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271306 9.065236 8.692098 7.425253 6.442469 42 H 11.919792 12.917801 12.752304 11.552661 10.432633 43 H 11.041168 12.200673 12.309053 11.271459 10.010175 44 H 7.081474 8.234119 8.545211 7.775761 6.546544 45 H 5.411422 6.506036 6.802088 6.089259 4.906368 46 H 6.455909 7.444832 7.324660 6.170922 4.939787 47 H 6.780478 7.938249 8.093232 7.130932 5.817639 48 H 7.837401 8.942073 8.944595 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638024 5.628031 6.451496 7.214076 7.222837 33 H 3.154596 3.663425 4.068322 4.068404 3.605798 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036017 4.987787 5.044224 4.092296 36 H 7.308899 8.320945 9.602676 10.028795 9.212816 37 H 8.334131 9.147351 10.513021 11.153255 10.504691 38 H 10.051036 10.637755 12.021090 12.844290 12.372094 39 H 8.156039 8.202211 9.488766 10.616712 10.588983 40 H 5.909361 6.146839 7.486504 8.491045 8.327079 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982131 4.913695 4.968199 4.034066 45 H 3.460707 4.489025 5.708187 6.127789 5.421317 46 H 3.319655 3.649658 4.729936 5.436239 5.220046 47 H 4.008904 4.725183 5.635939 5.959916 5.408477 48 H 2.672602 3.194830 3.928988 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482849 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996802 4.958505 0.000000 35 H 2.825993 7.126517 4.790431 3.490809 0.000000 36 H 7.857973 8.771465 8.579788 5.241507 5.210258 37 H 9.129045 8.364967 9.264301 5.641470 6.806734 38 H 11.025366 9.094147 10.880910 7.025240 8.932640 39 H 9.443118 7.358023 9.480501 5.016873 8.082115 40 H 7.133603 6.456010 7.577530 2.762997 5.631867 41 H 3.363282 5.287710 4.219947 3.180649 4.520108 42 H 3.383830 7.994860 4.832801 6.932983 6.050645 43 H 2.132291 8.009835 4.112014 6.554897 4.560611 44 H 2.795309 5.157570 2.687337 3.642210 2.566842 45 H 4.096931 4.596041 3.788578 2.556627 3.026871 46 H 4.243609 7.405492 6.247135 2.661312 3.059937 47 H 4.431360 8.590076 6.841760 3.892254 2.515895 48 H 3.072647 7.889568 5.747173 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821461 10.108621 7.363619 5.465904 42 H 11.090125 12.235559 13.915621 11.593428 9.509796 43 H 9.718459 11.143417 13.114942 11.547309 9.242502 44 H 6.059211 7.091791 9.038681 8.290287 6.108933 45 H 4.860859 5.513446 7.322379 6.659467 4.598403 46 H 5.801913 6.886820 8.469247 6.397744 4.060301 47 H 5.352695 6.962113 8.866995 7.550231 5.159921 48 H 6.692475 8.111261 9.929696 8.104842 5.718835 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967135 4.508147 0.000000 45 H 4.571875 7.185465 6.066511 1.770685 0.000000 46 H 3.490948 6.390441 6.053685 4.763552 4.408173 47 H 4.893986 6.873572 5.987127 4.914530 4.827105 48 H 3.557198 5.135109 4.549722 4.420180 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778577365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000000 -0.000005 0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2378. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1111 588. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000210 -0.000000071 2 9 0.000000238 0.000000701 0.000000383 3 9 0.000000104 0.000000641 0.000000109 4 8 -0.000000041 0.000000052 -0.000000009 5 7 0.000000339 -0.000000115 0.000000583 6 7 0.000000109 -0.000000158 0.000000242 7 7 0.000000688 -0.000000032 0.000000613 8 7 -0.000000151 -0.000000074 -0.000000223 9 7 -0.000000534 -0.000001437 -0.000000766 10 6 0.000000371 -0.000000391 0.000000597 11 6 0.000000322 -0.000000231 0.000000571 12 6 0.000000334 0.000000199 0.000000333 13 6 0.000000074 0.000000289 0.000000088 14 6 -0.000000019 0.000000386 -0.000000013 15 6 -0.000000197 0.000000527 -0.000000226 16 6 -0.000000079 0.000000171 -0.000000116 17 6 -0.000000145 -0.000000095 -0.000000190 18 6 -0.000000191 -0.000000236 -0.000000174 19 6 -0.000000244 -0.000001365 -0.000000453 20 6 -0.000000223 -0.000000492 -0.000000343 21 6 -0.000000228 -0.000000648 -0.000000356 22 6 -0.000000361 -0.000000869 -0.000000403 23 6 -0.000000428 -0.000000965 -0.000000561 24 6 -0.000000374 -0.000000836 -0.000000632 25 6 -0.000000324 -0.000000575 -0.000000434 26 6 0.000000119 0.000000482 0.000000154 27 6 0.000000023 0.000000492 0.000000165 28 6 0.000000109 0.000000662 0.000000226 29 6 0.000000211 0.000000873 0.000000299 30 6 0.000000226 0.000000880 0.000000413 31 6 0.000000317 0.000000629 0.000000333 32 1 0.000000407 -0.000000515 0.000000525 33 1 0.000000489 0.000000258 0.000000576 34 1 -0.000000061 -0.000000028 -0.000000102 35 1 0.000000058 0.000000515 0.000000092 36 1 -0.000000160 -0.000000180 -0.000000228 37 1 -0.000000160 -0.000000607 -0.000000265 38 1 -0.000000270 -0.000001053 -0.000000428 39 1 -0.000000412 -0.000000902 -0.000000588 40 1 -0.000000312 -0.000000445 -0.000000416 41 1 0.000000005 0.000000315 0.000000011 42 1 0.000000246 0.000001023 0.000000365 43 1 0.000000320 0.000001042 0.000000481 44 1 0.000000312 0.000000237 0.000000410 45 1 0.000000176 -0.000000025 0.000000225 46 1 -0.000000251 0.000000396 -0.000000321 47 1 -0.000000250 0.000000605 -0.000000311 48 1 -0.000000150 0.000000691 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000077 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 70 112 DE= 8.64D-12 DEPred=-4.49D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00233 0.00277 0.00313 0.00454 0.00763 Eigenvalues --- 0.00824 0.01009 0.01270 0.01601 0.01661 Eigenvalues --- 0.01829 0.01941 0.02033 0.02105 0.02126 Eigenvalues --- 0.02176 0.02191 0.02204 0.02222 0.02230 Eigenvalues --- 0.02238 0.02247 0.02258 0.02263 0.02275 Eigenvalues --- 0.02294 0.02298 0.02335 0.02361 0.02442 Eigenvalues --- 0.02522 0.02703 0.03285 0.03368 0.04459 Eigenvalues --- 0.04870 0.04968 0.05131 0.05403 0.05547 Eigenvalues --- 0.05610 0.05928 0.06588 0.06825 0.07027 Eigenvalues --- 0.07476 0.08500 0.08687 0.09573 0.12538 Eigenvalues --- 0.14948 0.15594 0.15854 0.15925 0.15970 Eigenvalues --- 0.15996 0.15998 0.16002 0.16008 0.16018 Eigenvalues --- 0.16034 0.16117 0.16182 0.17380 0.17996 Eigenvalues --- 0.18971 0.19332 0.20610 0.21955 0.22293 Eigenvalues --- 0.22829 0.22951 0.23472 0.23578 0.23713 Eigenvalues --- 0.23995 0.24275 0.24728 0.24976 0.25008 Eigenvalues --- 0.25051 0.25105 0.25758 0.26143 0.26849 Eigenvalues --- 0.28101 0.29258 0.29592 0.30100 0.30804 Eigenvalues --- 0.33091 0.33814 0.34305 0.34507 0.34697 Eigenvalues --- 0.34721 0.34966 0.35112 0.35452 0.35510 Eigenvalues --- 0.35534 0.35578 0.35585 0.35623 0.35633 Eigenvalues --- 0.35961 0.36049 0.36297 0.36517 0.37001 Eigenvalues --- 0.38547 0.40521 0.40972 0.42765 0.43201 Eigenvalues --- 0.43449 0.44171 0.45925 0.46146 0.46664 Eigenvalues --- 0.47174 0.47309 0.47626 0.47727 0.48195 Eigenvalues --- 0.48580 0.49525 0.50811 0.51666 0.52230 Eigenvalues --- 0.52579 0.53948 0.54343 0.57897 0.61018 Eigenvalues --- 0.65400 0.67343 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.45712429D-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= 2.33439403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55554 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93253 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63139 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-7.343497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976549 7.927025 6.670895 2 9 0 -1.997776 10.815074 2.821725 3 9 0 2.359758 9.388058 -0.061900 4 8 0 1.085622 8.421261 4.461239 5 7 0 1.126757 11.192987 5.092119 6 7 0 2.133617 10.914681 5.950950 7 7 0 2.715841 12.606075 4.574945 8 7 0 -0.490481 7.381933 6.489612 9 7 0 3.766037 4.254057 11.994186 10 6 0 3.058667 11.785236 5.601592 11 6 0 1.495616 12.200600 4.282496 12 6 0 -0.102833 10.428009 5.112363 13 6 0 -0.055584 9.191735 4.175583 14 6 0 -1.349485 8.336410 4.371336 15 6 0 -1.363206 7.113823 3.443053 16 6 0 -1.475575 7.878473 5.801363 17 6 0 -2.192664 7.231323 8.033139 18 6 0 -0.873228 7.015052 7.765426 19 6 0 2.984010 4.723191 11.281791 20 6 0 0.122022 6.432876 8.683163 21 6 0 -0.114104 6.374186 10.060772 22 6 0 0.817884 5.812447 10.915235 23 6 0 2.013706 5.303857 10.399525 24 6 0 2.264811 5.364823 9.026395 25 6 0 1.323750 5.925733 8.179813 26 6 0 0.065307 9.651164 2.725976 27 6 0 1.174700 9.300949 1.960743 28 6 0 1.276536 9.742017 0.653134 29 6 0 0.310463 10.530600 0.055134 30 6 0 -0.801530 10.887470 0.807222 31 6 0 -0.900517 10.445483 2.112991 32 1 0 4.012275 11.835314 6.108121 33 1 0 0.851282 12.602794 3.514167 34 1 0 0.925566 7.985666 5.320495 35 1 0 -2.207855 8.969379 4.137406 36 1 0 -2.742818 7.006221 8.933928 37 1 0 -1.027256 6.785629 10.475291 38 1 0 0.628481 5.772917 11.981493 39 1 0 3.192664 4.970953 8.628262 40 1 0 1.513310 5.968105 7.114553 41 1 0 1.952447 8.686531 2.392904 42 1 0 0.429448 10.854605 -0.971505 43 1 0 -1.592436 11.502700 0.395375 44 1 0 -0.928583 11.082723 4.834548 45 1 0 -0.245249 10.104503 6.142777 46 1 0 -0.478076 6.499646 3.616351 47 1 0 -2.251499 6.506122 3.627326 48 1 0 -1.372635 7.422593 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650601 4.233875 4.797594 0.000000 5 N 5.476876 3.880750 5.598390 2.842915 0.000000 6 N 5.963071 5.183665 6.207744 3.087827 1.352336 7 N 7.660928 5.338506 5.655330 4.492573 2.188486 8 N 2.551573 5.245168 7.420965 2.771029 4.369506 9 N 9.342943 12.665012 13.178953 9.016402 10.136720 10 C 7.242447 5.851196 6.189513 4.063205 2.083890 11 C 6.630849 4.032037 5.246991 3.805712 1.344183 12 C 4.116089 2.997941 5.823989 2.421451 1.448272 13 C 4.044517 2.870587 4.881463 1.406265 2.498595 14 C 2.846560 2.994220 5.875205 2.438243 3.848550 15 C 3.699072 3.806309 5.596187 2.956832 5.055583 16 C 1.735329 4.215989 7.167042 2.941136 4.273309 17 C 1.718775 6.327724 9.534449 4.992152 5.946675 18 C 2.540405 6.336005 8.794907 4.090497 5.348052 19 C 8.188601 11.554305 12.281287 7.987461 9.144381 20 C 3.985329 7.619295 9.498247 4.765170 6.046797 21 C 4.700656 8.699052 10.847669 6.081499 7.031934 22 C 6.073186 9.922657 11.647312 6.966467 7.934375 23 C 6.759167 10.192573 11.235740 6.770730 7.977286 24 C 6.291670 9.293697 9.939444 5.618981 7.123285 25 C 4.977407 7.977926 8.999269 4.484658 6.108734 26 C 5.271426 2.370689 3.620219 2.358992 3.017040 27 C 6.426979 3.619180 2.345856 2.652219 3.658910 28 C 7.589228 4.071284 1.345337 4.035159 4.672508 29 C 7.832710 3.614266 2.349193 4.946104 5.145513 30 C 6.919364 2.344028 3.605184 4.795349 4.708713 31 C 5.605981 1.357527 4.059273 3.681914 3.680191 32 H 8.027147 6.925461 6.840251 4.788869 3.125869 33 H 6.817627 3.434029 5.039671 4.293843 2.133864 34 H 4.129591 4.774446 5.744022 0.976567 3.221730 35 H 2.845340 2.276343 6.218726 3.354444 4.120140 36 H 2.454349 7.240268 10.612934 6.055100 6.874745 37 H 4.424473 8.703759 11.370000 6.580909 7.283071 38 H 6.770441 10.780627 12.692907 7.986045 8.780029 39 H 7.115395 9.737058 9.783838 5.805888 7.448892 40 H 4.918641 7.365406 7.994625 3.638814 5.615965 41 H 6.570621 4.507643 2.585363 2.258266 3.774897 42 H 8.864413 4.503506 2.589255 5.988859 6.112959 43 H 7.354140 2.554272 4.505624 5.761815 5.435930 44 H 4.186259 2.294835 6.136797 3.358536 2.074349 45 H 3.532750 3.821734 6.767376 2.726186 2.042322 46 H 4.196430 4.643688 5.470444 2.617555 5.175020 47 H 3.436274 4.390949 6.571121 3.936946 5.960280 48 H 4.593239 3.475713 4.882347 3.362099 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256809 0.000000 8 N 4.433549 6.421691 0.000000 9 N 9.140537 11.220707 7.629016 0.000000 10 C 1.317435 1.358422 5.724867 9.903752 0.000000 11 C 2.200993 1.318668 5.659991 11.303651 2.087024 12 C 2.437578 3.602459 3.365363 10.022242 3.475125 13 C 3.303494 4.415654 2.969722 10.005799 4.296313 14 C 4.612446 5.899014 2.477096 10.046990 5.730596 15 C 5.741414 6.934308 3.180417 10.373489 6.784861 16 C 4.718814 6.436015 1.300249 8.886053 5.988494 17 C 6.051392 8.058566 2.302735 7.749847 7.363900 18 C 5.247909 7.370219 1.381593 6.857717 6.549552 19 C 8.214353 10.353433 6.488912 1.157220 9.063262 20 C 5.621217 7.855810 2.467293 5.384141 6.838693 21 C 6.523725 8.771507 3.729665 4.825819 7.696118 22 C 7.239342 9.484456 4.874551 3.504899 8.302417 23 C 7.161392 9.367023 5.086921 2.591465 8.131444 24 C 6.346377 8.512025 4.253896 3.506461 7.319917 25 C 5.523886 7.717510 2.875540 4.827909 6.632566 26 C 4.034209 4.378986 4.429816 11.345655 4.667294 27 C 4.409694 4.486984 5.192889 11.526323 4.793411 28 C 5.493322 5.065079 6.538870 12.842694 5.642514 29 C 6.183207 5.524683 7.208198 13.923970 6.315847 30 C 5.922311 5.433345 6.683943 13.784521 6.220377 31 C 4.914880 4.879284 5.358010 12.559797 5.444301 32 H 2.098004 2.150685 6.344521 9.601138 1.080948 33 H 3.229864 2.145190 6.157191 12.251855 3.146156 34 H 3.230479 5.010900 1.933007 8.156674 4.366448 35 H 5.091319 6.136757 3.316962 10.938494 6.148915 36 H 6.924871 8.952992 3.344976 7.700959 8.221963 37 H 6.892739 9.094089 4.065630 5.629525 8.089733 38 H 8.066636 10.291068 5.831103 3.485879 9.097083 39 H 6.604354 8.657473 4.894099 3.488860 7.457422 40 H 5.119314 7.208214 2.530738 5.641238 6.206142 41 H 4.202043 4.550483 4.944987 10.729425 4.595799 42 H 7.129389 6.249667 8.280941 14.926795 7.140341 43 H 6.715181 6.103072 7.438733 14.689741 6.986937 44 H 3.263688 3.958512 4.077624 10.951281 4.120685 45 H 2.520355 4.181389 2.755508 9.195495 3.746145 46 H 5.635941 6.957620 3.005697 9.656257 6.662371 47 H 6.638062 7.923501 3.472883 10.549260 7.743683 48 H 6.092859 6.951974 4.187338 11.338521 6.995856 11 12 13 14 15 11 C 0.000000 12 C 2.527013 0.000000 13 C 3.386874 1.551826 0.000000 14 C 4.799422 2.545201 1.563356 0.000000 15 C 5.895153 3.919052 2.562068 1.535127 0.000000 16 C 5.460377 2.976454 2.526697 1.506845 2.481722 17 C 7.236328 4.808028 4.826082 3.916755 4.665907 18 C 6.680728 4.390960 4.277086 3.673235 4.351177 19 C 10.349739 8.951838 8.927778 8.921262 9.276811 20 C 7.383717 5.363046 5.287828 4.937674 5.488929 21 C 8.362223 6.396903 6.525141 6.143791 6.775066 22 C 9.233691 7.471577 7.589826 7.341014 7.892036 23 C 9.233175 7.660989 7.624632 7.539661 7.941788 24 C 8.356081 6.823580 6.599990 6.600230 6.884418 25 C 7.388678 5.631597 5.348195 5.240424 5.573884 26 C 3.311822 2.515274 1.525467 2.537208 2.998824 27 C 3.728471 3.582605 2.535949 3.621160 3.663568 28 C 4.389179 4.717835 3.805916 4.764110 4.653955 29 C 4.697241 5.075126 4.347947 5.118544 5.094460 30 C 4.367920 4.385604 3.844191 4.417134 4.637187 31 C 3.678130 3.103681 2.557358 3.122480 3.617057 32 H 3.130481 4.461631 5.222134 6.633793 7.634845 33 H 1.080397 2.862561 3.590989 4.876490 5.919275 34 H 4.378136 2.658189 1.930824 2.489936 3.085996 35 H 4.917067 2.740304 2.164064 1.091867 2.153751 36 H 8.159762 5.769100 5.885538 4.952578 5.662563 37 H 8.604505 6.548472 6.813209 6.306110 7.047903 38 H 10.066855 8.330045 8.549181 8.270328 8.869599 39 H 8.604270 7.280200 6.942080 7.076640 7.227325 40 H 6.845791 5.148925 4.635813 4.618409 4.802803 41 H 4.015960 3.827843 2.732282 3.865170 3.817038 42 H 5.527471 6.121989 5.430737 6.168619 6.057671 43 H 5.013267 5.062001 4.689610 5.088486 5.348190 44 H 2.726014 1.089814 2.184536 2.816728 4.228158 45 H 3.299224 1.089354 2.176918 2.735597 4.181208 46 H 6.069603 4.220296 2.781831 2.168654 1.091192 47 H 6.848153 4.712038 3.512143 2.171897 1.091934 48 H 5.883313 4.245125 2.833688 2.176180 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606242 5.700503 0.000000 20 C 3.598171 2.533342 1.473666 4.226922 0.000000 21 C 4.717949 3.027605 2.501118 3.716852 1.398931 22 C 5.973282 4.402623 3.771925 2.452131 2.418947 23 C 6.320349 5.196966 4.266269 1.434245 2.792678 24 C 5.541637 4.933504 3.763055 2.452703 2.418696 25 C 4.160100 3.753831 2.486975 3.718177 1.398108 26 C 3.869723 6.254602 5.764199 10.295908 6.771165 27 C 4.878294 7.245445 6.566100 10.540940 7.384098 28 C 6.127902 8.532491 7.914703 11.877392 8.761546 29 C 6.575930 8.988850 8.556214 12.919430 9.553519 30 C 5.869400 8.216845 7.963502 12.729700 9.095428 31 C 4.530378 6.859199 6.612006 11.484819 7.766193 32 H 6.772531 7.962643 7.060433 8.854743 7.138014 33 H 5.741493 7.651106 7.229800 11.268215 8.081970 34 H 2.451163 4.201289 3.186760 7.100562 3.790036 35 H 2.120157 4.265889 4.331646 9.799379 5.703165 36 H 3.489941 1.079241 2.204732 6.597064 2.932391 37 H 4.820881 2.742431 2.723918 4.581959 2.158008 38 H 6.859622 5.067080 4.644701 2.672083 3.401621 39 H 6.183646 5.870707 4.631879 2.673226 3.401334 40 H 3.782512 4.021662 2.686130 4.591149 2.147611 41 H 4.901213 7.149254 6.296212 9.786956 6.927971 42 H 7.639255 10.054216 9.631879 13.937837 10.623503 43 H 6.509485 8.771566 8.658747 13.616889 9.865593 44 H 3.391335 5.163542 5.013887 9.865039 6.126719 45 H 2.566219 3.952349 3.545710 8.111480 4.479877 46 H 2.769557 4.794078 4.199597 8.596558 5.102662 47 H 2.685488 4.465487 4.391186 9.443529 5.585737 48 H 3.436835 5.699233 5.407529 10.257503 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783521 2.421091 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035547 9.075577 9.032092 7.931319 6.723604 27 C 8.708469 9.616646 9.375164 8.161180 7.077508 28 C 10.088599 10.998300 10.734655 9.499896 8.439025 29 C 10.842916 11.851592 11.714362 10.535096 9.393719 30 C 10.318454 11.425861 11.450527 10.366141 9.137327 31 C 8.964437 10.094425 10.178194 9.144810 7.885545 32 H 7.904073 8.341906 8.066619 7.310075 6.814925 33 H 9.087661 10.044190 10.101182 9.207114 8.159328 34 H 5.113512 6.002965 5.845741 4.732450 3.546487 35 H 6.797433 8.065996 8.394746 7.543194 6.170662 36 H 2.929058 4.246089 5.260279 5.270586 4.274707 37 H 1.083954 2.131942 3.383613 3.867259 3.396450 38 H 2.145256 1.083670 2.154411 3.402458 3.867754 39 H 3.867281 3.402637 2.153633 1.083769 2.146055 40 H 3.390220 3.866915 3.388608 2.140991 1.082824 41 H 8.271263 9.065193 8.692078 7.425263 6.442483 42 H 11.919763 12.917772 12.752293 11.552673 10.432649 43 H 11.041152 12.200659 12.309059 11.271486 10.010204 44 H 7.081463 8.234119 8.545251 7.775842 6.546629 45 H 5.411391 6.506025 6.802130 6.089353 4.906464 46 H 6.455911 7.444829 7.324639 6.170886 4.939751 47 H 6.780494 7.938257 8.093213 7.130888 5.817594 48 H 7.837400 8.942069 8.944579 7.837190 6.554261 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402500 1.383746 0.000000 29 C 2.822570 2.426992 1.383027 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713965 2.389245 1.382094 32 H 5.638082 5.628106 6.451592 7.214176 7.222926 33 H 3.154540 3.663319 4.068218 4.068339 3.605784 34 H 3.200853 3.616624 4.999221 5.880397 5.636751 35 H 2.761201 4.036022 4.987795 5.044232 4.092304 36 H 7.308896 8.320939 9.602674 10.028796 9.212820 37 H 8.334079 9.147293 10.512966 11.153204 10.504647 38 H 10.050998 10.637706 12.021042 12.844248 12.372062 39 H 8.156085 8.202247 9.488797 10.616745 10.589024 40 H 5.909420 6.146890 7.486549 8.491089 8.327128 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401077 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163739 1.083355 44 H 2.735553 3.982119 4.913681 4.968186 4.034058 45 H 3.460707 4.489026 5.708188 6.127786 5.421313 46 H 3.319653 3.649658 4.729935 5.436234 5.220041 47 H 4.008904 4.725187 5.635944 5.959918 5.408475 48 H 2.672600 3.194836 3.928995 4.239611 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482917 0.000000 33 H 3.112248 4.160469 0.000000 34 H 4.435466 4.996791 4.958449 0.000000 35 H 2.825999 7.126523 4.790455 3.490805 0.000000 36 H 7.857975 8.771351 8.579802 5.241493 5.210259 37 H 9.129001 8.364709 9.264209 5.641411 6.806715 38 H 11.025336 9.093910 10.880830 7.025198 8.932630 39 H 9.443165 7.358147 9.480562 5.016926 8.082129 40 H 7.133659 6.456150 7.577610 2.763085 5.631884 41 H 3.363282 5.287775 4.219824 3.180643 4.520111 42 H 3.383829 7.994970 4.832738 6.932980 6.050654 43 H 2.132292 8.009925 4.112035 6.554897 4.560620 44 H 2.795306 5.157563 2.687367 3.642222 2.566860 45 H 4.096928 4.596021 3.788592 2.556644 3.026854 46 H 4.243604 7.405506 6.247084 2.661310 3.059937 47 H 4.431357 8.590081 6.841745 3.892250 2.515894 48 H 3.072639 7.889603 5.747136 3.761489 2.474076 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708964 2.456765 0.000000 39 H 6.282172 4.950989 4.296782 0.000000 40 H 4.743673 4.291548 4.950568 2.471004 0.000000 41 H 8.225203 8.821397 10.108564 7.363651 5.465954 42 H 11.090128 12.235509 13.915578 11.593458 9.509835 43 H 9.718467 11.143379 13.114916 11.547352 9.242551 44 H 6.059227 7.091737 9.038656 8.290397 6.109057 45 H 4.860836 5.513360 7.322339 6.659596 4.598551 46 H 5.801923 6.886832 8.469251 6.397694 4.060242 47 H 5.352712 6.962150 8.867017 7.550167 5.159844 48 H 6.692484 8.111266 9.929697 8.104810 5.718800 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525153 0.000000 44 H 4.472549 5.967121 4.508142 0.000000 45 H 4.571877 7.185462 6.066507 1.770684 0.000000 46 H 3.490950 6.390437 6.053679 4.763565 4.408178 47 H 4.893991 6.873574 5.987125 4.914547 4.827099 48 H 3.557207 5.135109 4.549714 4.420185 4.743267 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772066 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302367 0.0724397 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778534239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000038 0.000020 -0.000028 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1364 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2849 2394. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 0.000000245 0.000000118 2 9 0.000000658 0.000000547 0.000000362 3 9 0.000000601 0.000000490 -0.000000316 4 8 0.000000346 -0.000000660 0.000000434 5 7 -0.000000514 0.000001120 0.000000001 6 7 0.000001386 -0.000000645 0.000000675 7 7 0.000000628 -0.000000166 0.000000385 8 7 -0.000000943 0.000000280 -0.000000635 9 7 -0.000000839 -0.000001193 -0.000001111 10 6 -0.000000058 -0.000000585 0.000000739 11 6 0.000000131 -0.000000665 0.000001078 12 6 0.000000385 -0.000001120 -0.000000139 13 6 -0.000000537 0.000001422 -0.000000000 14 6 0.000000510 0.000000376 0.000000300 15 6 -0.000000352 0.000000975 0.000000099 16 6 0.000000846 -0.000000409 -0.000000026 17 6 -0.000000473 0.000000058 -0.000000391 18 6 0.000000063 -0.000000386 0.000000073 19 6 0.000000043 -0.000001647 -0.000000070 20 6 -0.000000260 -0.000000425 -0.000000215 21 6 -0.000000246 -0.000000761 -0.000000711 22 6 0.000000039 -0.000001075 -0.000000787 23 6 -0.000000624 -0.000000835 -0.000000410 24 6 -0.000000780 -0.000000544 -0.000000560 25 6 -0.000000041 -0.000000626 -0.000000377 26 6 -0.000000154 0.000000548 0.000000198 27 6 0.000000733 0.000000209 -0.000000334 28 6 -0.000000933 0.000000807 0.000001260 29 6 0.000000518 0.000000997 -0.000000278 30 6 0.000000639 0.000000746 0.000000324 31 6 -0.000000251 0.000000806 0.000000771 32 1 0.000000475 -0.000000427 0.000000422 33 1 0.000000544 0.000000512 0.000000587 34 1 0.000000055 -0.000000055 -0.000000176 35 1 -0.000000145 0.000000784 -0.000000085 36 1 -0.000000076 -0.000000208 -0.000000142 37 1 -0.000000253 -0.000000651 -0.000000164 38 1 -0.000000325 -0.000001103 -0.000000367 39 1 -0.000000337 -0.000000861 -0.000000573 40 1 -0.000000272 -0.000000354 -0.000000441 41 1 -0.000000130 0.000000455 -0.000000089 42 1 0.000000167 0.000001008 0.000000503 43 1 0.000000207 0.000001066 0.000000547 44 1 0.000000134 0.000000404 0.000000081 45 1 0.000000183 0.000000119 0.000000429 46 1 -0.000000191 0.000000390 -0.000000345 47 1 -0.000000263 0.000000486 -0.000000319 48 1 -0.000000078 0.000000551 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001647 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000937 RMS 0.000000188 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 62 70 113 DE= 5.37D-11 DEPred=-7.34D-11 R=-7.31D-01 Trust test=-7.31D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00253 0.00293 0.00326 0.00392 0.00763 Eigenvalues --- 0.00853 0.01020 0.01096 0.01599 0.01660 Eigenvalues --- 0.01829 0.01936 0.02016 0.02106 0.02127 Eigenvalues --- 0.02176 0.02190 0.02204 0.02221 0.02230 Eigenvalues --- 0.02237 0.02248 0.02258 0.02263 0.02274 Eigenvalues --- 0.02287 0.02299 0.02338 0.02357 0.02435 Eigenvalues --- 0.02518 0.02706 0.03288 0.03340 0.04399 Eigenvalues --- 0.04805 0.05044 0.05146 0.05407 0.05561 Eigenvalues --- 0.05615 0.05927 0.06613 0.06965 0.07294 Eigenvalues --- 0.07306 0.08470 0.08599 0.09581 0.12332 Eigenvalues --- 0.14967 0.15338 0.15834 0.15872 0.15948 Eigenvalues --- 0.15981 0.15996 0.16002 0.16003 0.16010 Eigenvalues --- 0.16019 0.16048 0.16195 0.17361 0.18218 Eigenvalues --- 0.18756 0.19120 0.20329 0.21737 0.22045 Eigenvalues --- 0.22682 0.22943 0.23089 0.23510 0.23737 Eigenvalues --- 0.24046 0.24191 0.24741 0.24787 0.24987 Eigenvalues --- 0.25034 0.25105 0.25757 0.26016 0.26586 Eigenvalues --- 0.28042 0.29350 0.29675 0.30123 0.31062 Eigenvalues --- 0.33067 0.33705 0.34348 0.34510 0.34713 Eigenvalues --- 0.34765 0.34920 0.35063 0.35357 0.35490 Eigenvalues --- 0.35532 0.35568 0.35570 0.35606 0.35647 Eigenvalues --- 0.35947 0.36033 0.36247 0.36369 0.36825 Eigenvalues --- 0.38633 0.40504 0.40638 0.42687 0.43008 Eigenvalues --- 0.43319 0.43700 0.45930 0.46149 0.46202 Eigenvalues --- 0.47283 0.47323 0.47604 0.47799 0.48132 Eigenvalues --- 0.48559 0.49376 0.50568 0.50655 0.51792 Eigenvalues --- 0.52388 0.53545 0.53972 0.55912 0.60003 Eigenvalues --- 0.63911 0.67413 1.29395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.80610165D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50984 0.49016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55554 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 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-0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D100 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 -0.00000 -0.00000 0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 -0.00000 0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 -0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.382450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976549 7.927033 6.670897 2 9 0 -1.997763 10.815082 2.821738 3 9 0 2.359751 9.388048 -0.061907 4 8 0 1.085626 8.421249 4.461239 5 7 0 1.126761 11.192990 5.092111 6 7 0 2.133650 10.914667 5.950907 7 7 0 2.715828 12.606089 4.574916 8 7 0 -0.490483 7.381933 6.489617 9 7 0 3.766031 4.254056 11.994194 10 6 0 3.058686 11.785230 5.601537 11 6 0 1.495595 12.200618 4.282497 12 6 0 -0.102822 10.428003 5.112366 13 6 0 -0.055577 9.191732 4.175585 14 6 0 -1.349481 8.336412 4.371340 15 6 0 -1.363207 7.113824 3.443059 16 6 0 -1.475573 7.878475 5.801367 17 6 0 -2.192668 7.231328 8.033141 18 6 0 -0.873232 7.015052 7.765431 19 6 0 2.984003 4.723189 11.281800 20 6 0 0.122016 6.432875 8.683168 21 6 0 -0.114131 6.374144 10.060772 22 6 0 0.817857 5.812405 10.915236 23 6 0 2.013699 5.303856 10.399532 24 6 0 2.264824 5.364863 9.026408 25 6 0 1.323765 5.925773 8.179825 26 6 0 0.065312 9.651162 2.725979 27 6 0 1.174701 9.300942 1.960741 28 6 0 1.276533 9.742012 0.653133 29 6 0 0.310463 10.530601 0.055137 30 6 0 -0.801525 10.887475 0.807230 31 6 0 -0.900509 10.445486 2.113000 32 1 0 4.012310 11.835302 6.108038 33 1 0 0.851239 12.602829 3.514195 34 1 0 0.925570 7.985657 5.320496 35 1 0 -2.207849 8.969384 4.137409 36 1 0 -2.742823 7.006229 8.933931 37 1 0 -1.027299 6.785553 10.475289 38 1 0 0.628437 5.772843 11.981489 39 1 0 3.192693 4.971025 8.628281 40 1 0 1.513341 5.968176 7.114569 41 1 0 1.952447 8.686520 2.392897 42 1 0 0.429445 10.854607 -0.971501 43 1 0 -1.592430 11.502710 0.395388 44 1 0 -0.928577 11.082712 4.834555 45 1 0 -0.245230 10.104498 6.142782 46 1 0 -0.478079 6.499645 3.616357 47 1 0 -2.251501 6.506125 3.627332 48 1 0 -1.372635 7.422591 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910690 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476879 3.880729 5.598391 2.842929 0.000000 6 N 5.963093 5.183646 6.207706 3.087815 1.352338 7 N 7.660931 5.338472 5.655326 4.492591 2.188486 8 N 2.551573 5.245164 7.420971 2.771031 4.369515 9 N 9.342946 12.665004 13.178963 9.016400 10.136730 10 C 7.242465 5.851167 6.189475 4.063203 2.083890 11 C 6.630842 4.032006 5.247014 3.805739 1.344183 12 C 4.116087 2.997934 5.823992 2.421454 1.448273 13 C 4.044518 2.870585 4.881464 1.406267 2.498596 14 C 2.846560 2.994218 5.875205 2.438242 3.848549 15 C 3.699070 3.806312 5.596187 2.956828 5.055582 16 C 1.735330 4.215986 7.167043 2.941137 4.273313 17 C 1.718774 6.327718 9.534452 4.992155 5.946683 18 C 2.540405 6.336000 8.794914 4.090501 5.348063 19 C 8.188603 11.554298 12.281298 7.987461 9.144393 20 C 3.985330 7.619290 9.498255 4.765172 6.046810 21 C 4.700655 8.699059 10.847689 6.081516 7.031976 22 C 6.073186 9.922661 11.647332 6.966480 7.934413 23 C 6.759168 10.192566 11.235751 6.770730 7.977298 24 C 6.291672 9.293679 9.939442 5.618965 7.123268 25 C 4.977409 7.977906 8.999265 4.484640 6.108712 26 C 5.271425 2.370688 3.620220 2.358994 3.017033 27 C 6.426980 3.619180 2.345856 2.652222 3.658910 28 C 7.589226 4.071283 1.345338 4.035162 4.672504 29 C 7.832707 3.614266 2.349193 4.946107 5.145504 30 C 6.919360 2.344028 3.605184 4.795351 4.708697 31 C 5.605977 1.357526 4.059273 3.681915 3.680176 32 H 8.027174 6.925431 6.840192 4.788861 3.125870 33 H 6.817609 3.433998 5.039735 4.293884 2.133864 34 H 4.129595 4.774444 5.744027 0.976566 3.221742 35 H 2.845340 2.276341 6.218723 3.354444 4.120135 36 H 2.454349 7.240261 10.612937 6.055104 6.874753 37 H 4.424472 8.703778 11.370030 6.580938 7.283136 38 H 6.770440 10.780638 12.692933 7.986066 8.780083 39 H 7.115398 9.737031 9.783826 5.805861 7.448854 40 H 4.918646 7.365375 7.994608 3.638773 5.615912 41 H 6.570625 4.507643 2.585363 2.258271 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112949 43 H 7.354132 2.554271 4.505625 5.761816 5.435912 44 H 4.186246 2.294824 6.136802 3.358536 2.074347 45 H 3.532756 3.821732 6.767378 2.726187 2.042324 46 H 4.196428 4.643691 5.470446 2.617548 5.175022 47 H 3.436271 4.390954 6.571120 3.936942 5.960280 48 H 4.593238 3.475723 4.882344 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433564 6.421707 0.000000 9 N 9.140554 11.220743 7.629016 0.000000 10 C 1.317434 1.358423 5.724886 9.903786 0.000000 11 C 2.200994 1.318668 5.660001 11.303671 2.087024 12 C 2.437581 3.602458 3.365359 10.022235 3.475125 13 C 3.303481 4.415653 2.969724 10.005796 4.296302 14 C 4.612443 5.899011 2.477096 10.046989 5.730591 15 C 5.741403 6.934306 3.180416 10.373488 6.784851 16 C 4.718825 6.436021 1.300248 8.886052 5.988504 17 C 6.051423 8.058581 2.302734 7.749850 7.363929 18 C 5.247936 7.370240 1.381593 6.857718 6.549581 19 C 8.214373 10.353469 6.488913 1.157220 9.063299 20 C 5.621244 7.855837 2.467293 5.384142 6.838727 21 C 6.523792 8.771570 3.729669 4.825820 7.696194 22 C 7.239403 9.484519 4.874554 3.504900 8.302491 23 C 7.161415 9.367057 5.086921 2.591465 8.131480 24 C 6.346356 8.512023 4.253892 3.506460 7.319909 25 C 5.523862 7.717502 2.875534 4.827909 6.632553 26 C 4.034182 4.378972 4.429817 11.345654 4.667266 27 C 4.409661 4.486979 5.192894 11.526327 4.793379 28 C 5.493284 5.065065 6.538873 12.842699 5.642474 29 C 6.183172 5.524657 7.208201 13.923973 6.315804 30 C 5.922279 5.433310 6.683943 13.784519 6.220336 31 C 4.914853 4.879255 5.358009 12.559793 5.444266 32 H 2.098004 2.150684 6.344544 9.601185 1.080948 33 H 3.229866 2.145189 6.157200 12.251873 3.146155 34 H 3.230475 5.010918 1.933011 8.156672 4.366454 35 H 5.091317 6.136745 3.316962 10.938493 6.148907 36 H 6.924905 8.953006 3.344975 7.700964 8.221996 37 H 6.892837 9.094176 4.065638 5.629525 8.089839 38 H 8.066719 10.291151 5.831107 3.485881 9.097181 39 H 6.604301 8.657446 4.894093 3.488858 7.457381 40 H 5.119245 7.208170 2.530728 5.641237 6.206084 41 H 4.202012 4.550492 4.944995 10.729433 4.595774 42 H 7.129351 6.249639 8.280943 14.926799 7.140295 43 H 6.715151 6.103031 7.438731 14.689737 6.986894 44 H 3.263696 3.958508 4.077613 10.951270 4.120687 45 H 2.520369 4.181391 2.755504 9.195482 3.746154 46 H 5.635927 6.957625 3.005696 9.656256 6.662362 47 H 6.638056 7.923499 3.472881 10.549260 7.743677 48 H 6.092842 6.951968 4.187338 11.338520 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799421 2.545197 1.563355 0.000000 15 C 5.895157 3.919048 2.562067 1.535127 0.000000 16 C 5.460378 2.976451 2.526697 1.506845 2.481720 17 C 7.236330 4.808026 4.826084 3.916754 4.665905 18 C 6.680738 4.390958 4.277088 3.673235 4.351176 19 C 10.349760 8.951832 8.927777 8.921262 9.276811 20 C 7.383731 5.363043 5.287829 4.937673 5.488928 21 C 8.362266 6.396923 6.525156 6.143795 6.775061 22 C 9.233733 7.471592 7.589837 7.341017 7.892031 23 C 9.233194 7.660983 7.624631 7.539660 7.941788 24 C 8.356072 6.823551 6.599975 6.600224 6.884422 25 C 7.388665 5.631565 5.348178 5.240418 5.573889 26 C 3.311825 2.515272 1.525466 2.537207 2.998825 27 C 3.728490 3.582607 2.535950 3.621160 3.663567 28 C 4.389192 4.717835 3.805916 4.764108 4.653954 29 C 4.697240 5.075125 4.347948 5.118544 5.094463 30 C 4.367903 4.385601 3.844190 4.417133 4.637189 31 C 3.678114 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222120 6.633789 7.634831 33 H 1.080397 2.862561 3.591008 4.876492 5.919290 34 H 4.378157 2.658187 1.930825 2.489937 3.085995 35 H 4.917054 2.740301 2.164064 1.091867 2.153751 36 H 8.159761 5.769098 5.885539 4.952577 5.662560 37 H 8.604568 6.548513 6.813237 6.306120 7.047897 38 H 10.066913 8.330072 8.549200 8.270333 8.869592 39 H 8.604242 7.280157 6.942054 7.076632 7.227333 40 H 6.845749 5.148869 4.635778 4.618397 4.802814 41 H 4.015991 3.827847 2.732284 3.865171 3.817038 42 H 5.527469 6.121989 5.430737 6.168618 6.057673 43 H 5.013241 5.061997 4.689608 5.088483 5.348192 44 H 2.726003 1.089814 2.184532 2.816717 4.228148 45 H 3.299220 1.089354 2.176919 2.735599 4.181209 46 H 6.069615 4.220291 2.781830 2.168653 1.091192 47 H 6.848154 4.712034 3.512143 2.171897 1.091935 48 H 5.883317 4.245124 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716853 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434246 2.792678 24 C 5.541633 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869723 6.254602 5.764201 10.295909 6.771166 27 C 4.878296 7.245448 6.566105 10.540945 7.384103 28 C 6.127901 8.532492 7.914706 11.877398 8.761550 29 C 6.575930 8.988850 8.556217 12.919435 9.553523 30 C 5.869398 8.216842 7.963502 12.729700 9.095427 31 C 4.530375 6.859196 6.612004 11.484817 7.766191 32 H 6.772546 7.962685 7.060472 8.854793 7.138059 33 H 5.741492 7.651096 7.229803 11.268234 8.081979 34 H 2.451166 4.201294 3.186764 7.100562 3.790039 35 H 2.120158 4.265888 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820889 2.742423 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644700 2.672084 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782505 4.021670 2.686131 4.591149 2.147611 41 H 4.901217 7.149261 6.296220 9.786965 6.927980 42 H 7.639254 10.054214 9.631881 13.937842 10.623506 43 H 6.509481 8.771560 8.658744 13.616886 9.865589 44 H 3.391323 5.163530 5.013876 9.865028 6.126709 45 H 2.566220 3.952351 3.545708 8.111469 4.479871 46 H 2.769555 4.794076 4.199596 8.596558 5.102661 47 H 2.685486 4.465483 4.391184 9.443529 5.585735 48 H 3.436835 5.699232 5.407528 10.257503 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035561 9.075588 9.032092 7.931306 6.723590 27 C 8.708486 9.616663 9.375170 8.161172 7.077499 28 C 10.088615 10.998316 10.734661 9.499889 8.439017 29 C 10.842931 11.851606 11.714366 10.535088 9.393709 30 C 10.318465 11.425870 11.450526 10.366129 9.137314 31 C 8.964447 10.094434 10.178192 9.144795 7.885529 32 H 7.904167 8.342000 8.066669 7.310072 6.814918 33 H 9.087691 10.044221 10.101197 9.207109 8.159317 34 H 5.113528 6.002977 5.845741 4.732435 3.546469 35 H 6.797438 8.066000 8.394746 7.543189 6.170656 36 H 2.929049 4.246084 5.260282 5.270594 4.274716 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271284 9.065213 8.692087 7.425258 6.442477 42 H 11.919777 12.917786 12.752298 11.552666 10.432641 43 H 11.041160 12.200666 12.309056 11.271472 10.010188 44 H 7.081475 8.234128 8.545241 7.775811 6.546595 45 H 5.411411 6.506038 6.802120 6.089319 4.906427 46 H 6.455904 7.444822 7.324639 6.170891 4.939758 47 H 6.780481 7.938246 8.093212 7.130897 5.817605 48 H 7.837397 8.942065 8.944579 7.837193 6.554264 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638048 5.628062 6.451537 7.214120 7.222876 33 H 3.154568 3.663373 4.068270 4.068371 3.605790 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987790 5.044228 4.092299 36 H 7.308896 8.320942 9.602674 10.028795 9.212816 37 H 8.334105 9.147322 10.512993 11.153230 10.504670 38 H 10.051017 10.637729 12.021064 12.844269 12.372078 39 H 8.156062 8.202228 9.488781 10.616728 10.589003 40 H 5.909390 6.146865 7.486526 8.491067 8.327102 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735552 3.982121 4.913683 4.968187 4.034055 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319655 3.649659 4.729937 5.436239 5.220045 47 H 4.008905 4.725186 5.635943 5.959920 5.408478 48 H 2.672602 3.194835 3.928993 4.239614 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482878 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996793 4.958480 0.000000 35 H 2.825995 7.126517 4.790442 3.490807 0.000000 36 H 7.857971 8.771398 8.579787 5.241498 5.210259 37 H 9.129023 8.364836 9.264255 5.641439 6.806728 38 H 11.025351 9.094033 10.880874 7.025216 8.932637 39 H 9.443141 7.358103 9.480544 5.016900 8.082120 40 H 7.133630 6.456091 7.577578 2.763042 5.631873 41 H 3.363282 5.287734 4.219886 3.180648 4.520111 42 H 3.383830 7.994909 4.832769 6.932983 6.050649 43 H 2.132291 8.009875 4.112023 6.554897 4.560614 44 H 2.795301 5.157569 2.687350 3.642218 2.566848 45 H 4.096927 4.596035 3.788585 2.556641 3.026860 46 H 4.243607 7.405491 6.247110 2.661307 3.059937 47 H 4.431360 8.590073 6.841753 3.892249 2.515895 48 H 3.072645 7.889580 5.747157 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316788 0.000000 38 H 4.708954 2.456763 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743687 4.291548 4.950568 2.471003 0.000000 41 H 8.225209 8.821429 10.108591 7.363635 5.465931 42 H 11.090126 12.235534 13.915599 11.593442 9.509815 43 H 9.718459 11.143399 13.114929 11.547330 9.242525 44 H 6.059215 7.091770 9.038677 8.290353 6.109003 45 H 4.860838 5.513405 7.322365 6.659546 4.598489 46 H 5.801921 6.886823 8.469242 6.397705 4.060258 47 H 5.352709 6.962130 8.867000 7.550184 5.159869 48 H 6.692483 8.111263 9.929692 8.104814 5.718807 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967122 4.508137 0.000000 45 H 4.571880 7.185463 6.066505 1.770685 0.000000 46 H 3.490951 6.390442 6.053683 4.763556 4.408175 47 H 4.893990 6.873575 5.987127 4.914536 4.827100 48 H 3.557204 5.135112 4.549721 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781792612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000028 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1365 734. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000208 -0.000000111 2 9 0.000000121 0.000000741 0.000000457 3 9 -0.000000004 0.000000660 0.000000197 4 8 -0.000000011 0.000000103 -0.000000008 5 7 0.000000407 -0.000000453 0.000000686 6 7 0.000000104 -0.000000092 0.000000224 7 7 0.000000849 -0.000000210 0.000000686 8 7 -0.000000129 -0.000000067 -0.000000148 9 7 -0.000000442 -0.000001513 -0.000000654 10 6 0.000000368 -0.000000274 0.000000498 11 6 0.000000214 0.000000104 0.000000568 12 6 0.000000333 0.000000360 0.000000322 13 6 0.000000095 0.000000084 0.000000183 14 6 -0.000000045 0.000000422 -0.000000053 15 6 -0.000000241 0.000000491 -0.000000241 16 6 -0.000000173 0.000000188 -0.000000129 17 6 -0.000000009 -0.000000141 -0.000000188 18 6 -0.000000231 -0.000000225 -0.000000163 19 6 -0.000000412 -0.000001221 -0.000000627 20 6 -0.000000241 -0.000000464 -0.000000454 21 6 -0.000000244 -0.000000676 -0.000000293 22 6 -0.000000407 -0.000000869 -0.000000335 23 6 -0.000000335 -0.000001019 -0.000000566 24 6 -0.000000368 -0.000000820 -0.000000640 25 6 -0.000000287 -0.000000564 -0.000000418 26 6 0.000000052 0.000000505 0.000000176 27 6 -0.000000013 0.000000454 0.000000229 28 6 0.000000301 0.000000663 -0.000000075 29 6 0.000000112 0.000000879 0.000000404 30 6 0.000000215 0.000000881 0.000000474 31 6 0.000000464 0.000000633 0.000000038 32 1 0.000000388 -0.000000552 0.000000517 33 1 0.000000443 0.000000287 0.000000553 34 1 -0.000000074 -0.000000027 -0.000000132 35 1 0.000000070 0.000000499 0.000000104 36 1 -0.000000180 -0.000000183 -0.000000227 37 1 -0.000000158 -0.000000617 -0.000000264 38 1 -0.000000280 -0.000001052 -0.000000432 39 1 -0.000000417 -0.000000888 -0.000000583 40 1 -0.000000310 -0.000000451 -0.000000380 41 1 0.000000031 0.000000274 0.000000048 42 1 0.000000269 0.000001017 0.000000368 43 1 0.000000352 0.000001030 0.000000506 44 1 0.000000318 0.000000214 0.000000480 45 1 0.000000178 -0.000000044 0.000000192 46 1 -0.000000239 0.000000396 -0.000000315 47 1 -0.000000217 0.000000633 -0.000000315 48 1 -0.000000152 0.000000694 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000056 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 52 70 114 DE= 2.27D-11 DEPred=-7.38D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00127 0.00266 0.00302 0.00375 0.00762 Eigenvalues --- 0.00850 0.01012 0.01089 0.01587 0.01663 Eigenvalues --- 0.01829 0.01930 0.02014 0.02106 0.02126 Eigenvalues --- 0.02176 0.02190 0.02205 0.02221 0.02230 Eigenvalues --- 0.02237 0.02248 0.02258 0.02263 0.02275 Eigenvalues --- 0.02286 0.02299 0.02327 0.02352 0.02431 Eigenvalues --- 0.02515 0.02709 0.03298 0.03345 0.04404 Eigenvalues --- 0.04827 0.05014 0.05134 0.05399 0.05550 Eigenvalues --- 0.05612 0.05930 0.06612 0.06957 0.07177 Eigenvalues --- 0.07290 0.08467 0.08577 0.09590 0.12342 Eigenvalues --- 0.14953 0.15378 0.15789 0.15867 0.15937 Eigenvalues --- 0.15980 0.15997 0.16002 0.16003 0.16011 Eigenvalues --- 0.16018 0.16048 0.16174 0.17348 0.18132 Eigenvalues --- 0.18841 0.19122 0.20457 0.21797 0.22039 Eigenvalues --- 0.22709 0.22928 0.23042 0.23486 0.23724 Eigenvalues --- 0.24038 0.24115 0.24721 0.24775 0.24986 Eigenvalues --- 0.25043 0.25104 0.25756 0.26022 0.26567 Eigenvalues --- 0.28003 0.29313 0.29649 0.30119 0.30925 Eigenvalues --- 0.33066 0.33715 0.34325 0.34511 0.34712 Eigenvalues --- 0.34744 0.34937 0.35065 0.35338 0.35482 Eigenvalues --- 0.35532 0.35567 0.35570 0.35607 0.35644 Eigenvalues --- 0.35945 0.36031 0.36250 0.36374 0.36739 Eigenvalues --- 0.38624 0.40463 0.40747 0.42718 0.43027 Eigenvalues --- 0.43327 0.43820 0.45973 0.46152 0.46174 Eigenvalues --- 0.47276 0.47319 0.47681 0.47768 0.48169 Eigenvalues --- 0.48541 0.49262 0.50573 0.50852 0.51798 Eigenvalues --- 0.52370 0.53576 0.53970 0.55841 0.60028 Eigenvalues --- 0.63869 0.67281 1.29438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.80602719D-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: 0.62553 0.37447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 -0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 -0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15915 A42 1.92826 0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 -0.00000 2.20667 A48 2.11279 0.00000 -0.00000 0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07763 -0.00000 0.00000 -0.00000 0.00000 2.07763 A54 2.08984 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.527295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976549 7.927033 6.670897 2 9 0 -1.997767 10.815078 2.821734 3 9 0 2.359755 9.388054 -0.061904 4 8 0 1.085625 8.421253 4.461240 5 7 0 1.126756 11.192990 5.092116 6 7 0 2.133636 10.914671 5.950922 7 7 0 2.715831 12.606083 4.574925 8 7 0 -0.490483 7.381931 6.489615 9 7 0 3.766033 4.254055 11.994189 10 6 0 3.058678 11.785230 5.601555 11 6 0 1.495599 12.200612 4.282498 12 6 0 -0.102828 10.428004 5.112365 13 6 0 -0.055579 9.191732 4.175585 14 6 0 -1.349482 8.336410 4.371338 15 6 0 -1.363204 7.113822 3.443057 16 6 0 -1.475574 7.878473 5.801365 17 6 0 -2.192667 7.231330 8.033142 18 6 0 -0.873231 7.015053 7.765429 19 6 0 2.984006 4.723189 11.281795 20 6 0 0.122018 6.432875 8.683166 21 6 0 -0.114120 6.374162 10.060772 22 6 0 0.817868 5.812423 10.915236 23 6 0 2.013701 5.303856 10.399529 24 6 0 2.264817 5.364846 9.026402 25 6 0 1.323757 5.925756 8.179820 26 6 0 0.065311 9.651162 2.725979 27 6 0 1.174702 9.300945 1.960743 28 6 0 1.276535 9.742016 0.653134 29 6 0 0.310464 10.530602 0.055137 30 6 0 -0.801526 10.887474 0.807228 31 6 0 -0.900511 10.445485 2.112997 32 1 0 4.012297 11.835303 6.108064 33 1 0 0.851250 12.602819 3.514187 34 1 0 0.925569 7.985659 5.320497 35 1 0 -2.207851 8.969380 4.137406 36 1 0 -2.742820 7.006232 8.933932 37 1 0 -1.027280 6.785586 10.475291 38 1 0 0.628456 5.772875 11.981491 39 1 0 3.192679 4.970993 8.628272 40 1 0 1.513326 5.968145 7.114562 41 1 0 1.952449 8.686525 2.392899 42 1 0 0.429447 10.854609 -0.971501 43 1 0 -1.592432 11.502707 0.395385 44 1 0 -0.928582 11.082714 4.834551 45 1 0 -0.245240 10.104499 6.142781 46 1 0 -0.478074 6.499645 3.616356 47 1 0 -2.251496 6.506121 3.627330 48 1 0 -1.372631 7.422589 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910689 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650602 4.233874 4.797598 0.000000 5 N 5.476873 3.880734 5.598393 2.842925 0.000000 6 N 5.963081 5.183650 6.207718 3.087817 1.352337 7 N 7.660926 5.338481 5.655323 4.492582 2.188487 8 N 2.551573 5.245165 7.420970 2.771031 4.369512 9 N 9.342945 12.665005 13.178958 9.016399 10.136726 10 C 7.242454 5.851174 6.189484 4.063201 2.083890 11 C 6.630839 4.032014 5.247006 3.805730 1.344183 12 C 4.116084 2.997934 5.823992 2.421453 1.448272 13 C 4.044516 2.870585 4.881465 1.406266 2.498596 14 C 2.846560 2.994218 5.875205 2.438242 3.848549 15 C 3.699073 3.806312 5.596187 2.956828 5.055582 16 C 1.735330 4.215986 7.167043 2.941137 4.273310 17 C 1.718774 6.327717 9.534452 4.992153 5.946676 18 C 2.540405 6.336000 8.794913 4.090499 5.348057 19 C 8.188603 11.554299 12.281294 7.987459 9.144389 20 C 3.985330 7.619290 9.498253 4.765170 6.046804 21 C 4.700656 8.699054 10.847681 6.081507 7.031958 22 C 6.073186 9.922657 11.647324 6.966473 7.934396 23 C 6.759168 10.192567 11.235747 6.770728 7.977293 24 C 6.291671 9.293684 9.939443 5.618970 7.123276 25 C 4.977408 7.977912 8.999268 4.484646 6.108722 26 C 5.271424 2.370688 3.620220 2.358994 3.017036 27 C 6.426980 3.619180 2.345856 2.652222 3.658911 28 C 7.589226 4.071283 1.345338 4.035162 4.672507 29 C 7.832707 3.614266 2.349193 4.946107 5.145507 30 C 6.919360 2.344028 3.605184 4.795351 4.708702 31 C 5.605977 1.357526 4.059273 3.681915 3.680180 32 H 8.027161 6.925438 6.840207 4.788860 3.125869 33 H 6.817612 3.434007 5.039716 4.293872 2.133865 34 H 4.129593 4.774444 5.744027 0.976566 3.221740 35 H 2.845340 2.276341 6.218723 3.354445 4.120136 36 H 2.454350 7.240261 10.612937 6.055101 6.874745 37 H 4.424473 8.703768 11.370019 6.580925 7.283108 38 H 6.770441 10.780631 12.692923 7.986055 8.780059 39 H 7.115397 9.737040 9.783831 5.805870 7.448872 40 H 4.918644 7.365386 7.994616 3.638788 5.615935 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112953 43 H 7.354133 2.554271 4.505625 5.761816 5.435916 44 H 4.186246 2.294824 6.136799 3.358536 2.074347 45 H 3.532749 3.821730 6.767378 2.726188 2.042323 46 H 4.196431 4.643690 5.470446 2.617549 5.175020 47 H 3.436276 4.390954 6.571121 3.936943 5.960280 48 H 4.593241 3.475722 4.882346 3.362096 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433559 6.421701 0.000000 9 N 9.140547 11.220730 7.629016 0.000000 10 C 1.317434 1.358423 5.724879 9.903773 0.000000 11 C 2.200994 1.318668 5.659997 11.303664 2.087024 12 C 2.437580 3.602459 3.365361 10.022237 3.475125 13 C 3.303484 4.415651 2.969723 10.005796 4.296303 14 C 4.612443 5.899010 2.477096 10.046988 5.730591 15 C 5.741405 6.934304 3.180414 10.373485 6.784851 16 C 4.718820 6.436017 1.300248 8.886052 5.988499 17 C 6.051408 8.058572 2.302734 7.749850 7.363915 18 C 5.247925 7.370230 1.381593 6.857717 6.549569 19 C 8.214365 10.353456 6.488912 1.157220 9.063285 20 C 5.621233 7.855826 2.467293 5.384141 6.838714 21 C 6.523765 8.771544 3.729667 4.825820 7.696164 22 C 7.239378 9.484493 4.874552 3.504900 8.302461 23 C 7.161406 9.367044 5.086921 2.591465 8.131466 24 C 6.346365 8.512025 4.253893 3.506461 7.319914 25 C 5.523872 7.717506 2.875536 4.827909 6.632559 26 C 4.034189 4.378974 4.429817 11.345653 4.667272 27 C 4.409671 4.486977 5.192893 11.526324 4.793387 28 C 5.493295 5.065066 6.538873 12.842696 5.642484 29 C 6.183182 5.524661 7.208200 13.923971 6.315815 30 C 5.922288 5.433318 6.683943 13.784518 6.220346 31 C 4.914860 4.879262 5.358009 12.559792 5.444275 32 H 2.098004 2.150684 6.344536 9.601169 1.080948 33 H 3.229866 2.145189 6.157198 12.251867 3.146155 34 H 3.230476 5.010911 1.933010 8.156671 4.366451 35 H 5.091317 6.136747 3.316962 10.938493 6.148908 36 H 6.924888 8.952996 3.344975 7.700963 8.221980 37 H 6.892797 9.094140 4.065635 5.629525 8.089796 38 H 8.066685 10.291117 5.831105 3.485881 9.097142 39 H 6.604323 8.657459 4.894095 3.488858 7.457399 40 H 5.119274 7.208189 2.530731 5.641237 6.206109 41 H 4.202022 4.550485 4.944993 10.729429 4.595779 42 H 7.129362 6.249644 8.280943 14.926796 7.140306 43 H 6.715159 6.103041 7.438731 14.689736 6.986905 44 H 3.263695 3.958510 4.077617 10.951275 4.120687 45 H 2.520366 4.181391 2.755506 9.195488 3.746153 46 H 5.635928 6.957619 3.005694 9.656252 6.662360 47 H 6.638056 7.923497 3.472879 10.549256 7.743676 48 H 6.092847 6.951968 4.187337 11.338517 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386877 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895154 3.919048 2.562067 1.535127 0.000000 16 C 5.460376 2.976451 2.526697 1.506845 2.481720 17 C 7.236325 4.808023 4.826082 3.916754 4.665907 18 C 6.680733 4.390957 4.277087 3.673235 4.351176 19 C 10.349752 8.951834 8.927776 8.921261 9.276809 20 C 7.383725 5.363043 5.287828 4.937673 5.488927 21 C 8.362247 6.396913 6.525149 6.143793 6.775062 22 C 9.233715 7.471585 7.589831 7.341015 7.892032 23 C 9.233187 7.660985 7.624630 7.539659 7.941786 24 C 8.356077 6.823562 6.599979 6.600225 6.884417 25 C 7.388671 5.631577 5.348184 5.240419 5.573884 26 C 3.311822 2.515272 1.525467 2.537207 2.998825 27 C 3.728484 3.582607 2.535950 3.621160 3.663567 28 C 4.389187 4.717835 3.805916 4.764109 4.653954 29 C 4.697239 5.075125 4.347948 5.118544 5.094463 30 C 4.367907 4.385601 3.844191 4.417133 4.637189 31 C 3.678117 3.103677 2.557356 3.122479 3.617059 32 H 3.130481 4.461632 5.222122 6.633788 7.634831 33 H 1.080397 2.862561 3.591002 4.876492 5.919286 34 H 4.378150 2.658189 1.930826 2.489936 3.085994 35 H 4.917057 2.740301 2.164064 1.091867 2.153751 36 H 8.159756 5.769095 5.885537 4.952578 5.662563 37 H 8.604540 6.548495 6.813225 6.306116 7.047900 38 H 10.066888 8.330059 8.549191 8.270331 8.869594 39 H 8.604256 7.280174 6.942064 7.076634 7.227326 40 H 6.845768 5.148892 4.635792 4.618400 4.802806 41 H 4.015980 3.827846 2.732284 3.865171 3.817038 42 H 5.527469 6.121988 5.430737 6.168618 6.057674 43 H 5.013247 5.061996 4.689608 5.088484 5.348192 44 H 2.726006 1.089814 2.184532 2.816719 4.228150 45 H 3.299221 1.089354 2.176919 2.735598 4.181208 46 H 6.069609 4.220291 2.781829 2.168653 1.091192 47 H 6.848153 4.712035 3.512143 2.171897 1.091935 48 H 5.883316 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717951 3.027603 2.501118 3.716853 1.398931 22 C 5.973283 4.402623 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434246 2.792678 24 C 5.541634 4.933507 3.763055 2.452704 2.418695 25 C 4.160097 3.753835 2.486975 3.718178 1.398108 26 C 3.869723 6.254601 5.764200 10.295907 6.771165 27 C 4.878296 7.245447 6.566104 10.540942 7.384101 28 C 6.127901 8.532492 7.914705 11.877395 8.761549 29 C 6.575930 8.988850 8.556216 12.919432 9.553521 30 C 5.869398 8.216842 7.963501 12.729698 9.095426 31 C 4.530376 6.859196 6.612004 11.484816 7.766191 32 H 6.772540 7.962667 7.060457 8.854776 7.138042 33 H 5.741492 7.651096 7.229801 11.268228 8.081975 34 H 2.451165 4.201291 3.186762 7.100561 3.790037 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932391 37 H 4.820887 2.742427 2.723919 4.581959 2.158008 38 H 6.859624 5.067078 4.644700 2.672084 3.401621 39 H 6.183642 5.870711 4.631879 2.673226 3.401334 40 H 3.782507 4.021667 2.686131 4.591149 2.147611 41 H 4.901217 7.149259 6.296218 9.786962 6.927977 42 H 7.639255 10.054214 9.631880 13.937839 10.623505 43 H 6.509481 8.771560 8.658744 13.616886 9.865589 44 H 3.391326 5.163531 5.013879 9.865033 6.126712 45 H 2.566219 3.952346 3.545707 8.111474 4.479873 46 H 2.769555 4.794078 4.199596 8.596555 5.102660 47 H 2.685486 4.465486 4.391184 9.443526 5.585733 48 H 3.436835 5.699234 5.407528 10.257500 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035554 9.075582 9.032091 7.931310 6.723595 27 C 8.708479 9.616655 9.375167 8.161175 7.077502 28 C 10.088608 10.998309 10.734658 9.499891 8.439020 29 C 10.842924 11.851600 11.714364 10.535090 9.393713 30 C 10.318459 11.425865 11.450525 10.366132 9.137318 31 C 8.964441 10.094428 10.178191 9.144800 7.885534 32 H 7.904131 8.341964 8.066651 7.310075 6.814922 33 H 9.087677 10.044208 10.101192 9.207113 8.159323 34 H 5.113520 6.002971 5.845739 4.732440 3.546475 35 H 6.797436 8.065999 8.394746 7.543190 6.170658 36 H 2.929052 4.246086 5.260281 5.270591 4.274713 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271276 9.065205 8.692083 7.425260 6.442480 42 H 11.919771 12.917780 12.752296 11.552669 10.432644 43 H 11.041154 12.200661 12.309055 11.271475 10.010193 44 H 7.081469 8.234123 8.545245 7.775824 6.546608 45 H 5.411402 6.506032 6.802125 6.089333 4.906443 46 H 6.455905 7.444823 7.324636 6.170885 4.939752 47 H 6.780485 7.938249 8.093209 7.130889 5.817597 48 H 7.837397 8.942065 8.944577 7.837189 6.554260 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638055 5.628072 6.451550 7.214134 7.222889 33 H 3.154560 3.663357 4.068254 4.068361 3.605787 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044229 4.092300 36 H 7.308895 8.320941 9.602674 10.028795 9.212816 37 H 8.334094 9.147310 10.512982 11.153220 10.504660 38 H 10.051007 10.637719 12.021054 12.844259 12.372070 39 H 8.156070 8.202236 9.488788 10.616735 10.589011 40 H 5.909401 6.146875 7.486535 8.491076 8.327112 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735551 3.982119 4.913680 4.968184 4.034053 45 H 3.460707 4.489029 5.708188 6.127787 5.421312 46 H 3.319654 3.649658 4.729937 5.436238 5.220044 47 H 4.008905 4.725186 5.635944 5.959921 5.408479 48 H 2.672602 3.194835 3.928994 4.239615 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482888 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996790 4.958471 0.000000 35 H 2.825996 7.126517 4.790446 3.490807 0.000000 36 H 7.857971 8.771378 8.579788 5.241495 5.210260 37 H 9.129013 8.364786 9.264234 5.641427 6.806724 38 H 11.025343 9.093985 10.880855 7.025207 8.932634 39 H 9.443149 7.358123 9.480555 5.016909 8.082123 40 H 7.133640 6.456116 7.577594 2.763058 5.631876 41 H 3.363282 5.287743 4.219868 3.180648 4.520111 42 H 3.383830 7.994924 4.832759 6.932983 6.050650 43 H 2.132291 8.009888 4.112025 6.554897 4.560614 44 H 2.795300 5.157568 2.687355 3.642220 2.566850 45 H 4.096926 4.596032 3.788587 2.556644 3.026857 46 H 4.243606 7.405490 6.247101 2.661305 3.059937 47 H 4.431360 8.590072 6.841751 3.892248 2.515895 48 H 3.072645 7.889584 5.747152 3.761487 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.708958 2.456763 0.000000 39 H 6.282180 4.950988 4.296781 0.000000 40 H 4.743682 4.291548 4.950568 2.471004 0.000000 41 H 8.225208 8.821417 10.108580 7.363642 5.465941 42 H 11.090126 12.235524 13.915589 11.593448 9.509823 43 H 9.718460 11.143389 13.114921 11.547337 9.242534 44 H 6.059216 7.091756 9.038668 8.290371 6.109024 45 H 4.860832 5.513385 7.322353 6.659568 4.598515 46 H 5.801924 6.886826 8.469243 6.397696 4.060248 47 H 5.352713 6.962139 8.867005 7.550172 5.159854 48 H 6.692486 8.111264 9.929693 8.104808 5.718801 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472552 5.967119 4.508135 0.000000 45 H 4.571881 7.185463 6.066503 1.770685 0.000000 46 H 3.490950 6.390441 6.053683 4.763557 4.408175 47 H 4.893990 6.873577 5.987128 4.914539 4.827099 48 H 3.557205 5.135113 4.549721 4.420181 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783504504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2957 2780. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000205 -0.000000045 2 9 0.000000325 0.000000679 0.000000356 3 9 0.000000098 0.000000623 0.000000104 4 8 -0.000000013 0.000000091 -0.000000065 5 7 0.000000325 0.000000196 0.000000225 6 7 0.000000420 -0.000000518 0.000000485 7 7 0.000000178 -0.000000209 0.000000606 8 7 -0.000000076 -0.000000059 -0.000000225 9 7 -0.000000493 -0.000001459 -0.000000713 10 6 0.000000495 -0.000000283 0.000000483 11 6 0.000000515 0.000000167 0.000000550 12 6 0.000000157 0.000000098 0.000000300 13 6 0.000000073 0.000000181 0.000000156 14 6 -0.000000004 0.000000428 -0.000000055 15 6 -0.000000205 0.000000501 -0.000000241 16 6 -0.000000066 0.000000166 -0.000000045 17 6 -0.000000191 -0.000000083 -0.000000193 18 6 -0.000000172 -0.000000237 -0.000000236 19 6 -0.000000440 -0.000001237 -0.000000638 20 6 -0.000000244 -0.000000494 -0.000000291 21 6 -0.000000243 -0.000000712 -0.000000322 22 6 -0.000000353 -0.000000952 -0.000000456 23 6 -0.000000331 -0.000001019 -0.000000504 24 6 -0.000000315 -0.000000786 -0.000000482 25 6 -0.000000289 -0.000000518 -0.000000448 26 6 0.000000210 0.000000447 0.000000142 27 6 0.000000104 0.000000460 0.000000057 28 6 0.000000040 0.000000673 0.000000282 29 6 0.000000284 0.000000824 0.000000303 30 6 0.000000270 0.000000901 0.000000350 31 6 0.000000060 0.000000733 0.000000418 32 1 0.000000423 -0.000000583 0.000000518 33 1 0.000000553 0.000000202 0.000000783 34 1 -0.000000087 -0.000000046 -0.000000067 35 1 0.000000049 0.000000533 0.000000086 36 1 -0.000000170 -0.000000182 -0.000000236 37 1 -0.000000188 -0.000000685 -0.000000281 38 1 -0.000000317 -0.000001118 -0.000000445 39 1 -0.000000387 -0.000000819 -0.000000591 40 1 -0.000000274 -0.000000377 -0.000000420 41 1 -0.000000019 0.000000304 0.000000014 42 1 0.000000246 0.000001023 0.000000371 43 1 0.000000320 0.000001061 0.000000490 44 1 0.000000317 0.000000239 0.000000423 45 1 0.000000178 -0.000000055 0.000000291 46 1 -0.000000242 0.000000389 -0.000000315 47 1 -0.000000256 0.000000609 -0.000000307 48 1 -0.000000152 0.000000699 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001459 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000070 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 52 70 115 DE= 1.86D-11 DEPred=-1.53D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00265 0.00299 0.00361 0.00435 0.00765 Eigenvalues --- 0.00857 0.01014 0.01101 0.01605 0.01663 Eigenvalues --- 0.01829 0.01935 0.02025 0.02105 0.02126 Eigenvalues --- 0.02176 0.02191 0.02205 0.02221 0.02230 Eigenvalues --- 0.02237 0.02248 0.02259 0.02263 0.02275 Eigenvalues --- 0.02288 0.02300 0.02342 0.02355 0.02432 Eigenvalues --- 0.02518 0.02719 0.03297 0.03340 0.04419 Eigenvalues --- 0.04829 0.05059 0.05121 0.05414 0.05548 Eigenvalues --- 0.05612 0.05935 0.06614 0.06952 0.07248 Eigenvalues --- 0.07419 0.08463 0.08599 0.09585 0.12376 Eigenvalues --- 0.14921 0.15465 0.15714 0.15864 0.15936 Eigenvalues --- 0.15980 0.15996 0.16002 0.16003 0.16011 Eigenvalues --- 0.16018 0.16047 0.16159 0.17348 0.18077 Eigenvalues --- 0.18878 0.19115 0.20483 0.21879 0.22043 Eigenvalues --- 0.22761 0.22940 0.23006 0.23519 0.23732 Eigenvalues --- 0.23981 0.24117 0.24734 0.24766 0.24986 Eigenvalues --- 0.25051 0.25108 0.25756 0.26058 0.26619 Eigenvalues --- 0.27974 0.29289 0.29612 0.30103 0.30865 Eigenvalues --- 0.33079 0.33675 0.34327 0.34520 0.34708 Eigenvalues --- 0.34734 0.34955 0.35092 0.35326 0.35473 Eigenvalues --- 0.35532 0.35569 0.35575 0.35607 0.35641 Eigenvalues --- 0.35952 0.36042 0.36211 0.36434 0.36687 Eigenvalues --- 0.38601 0.40471 0.40762 0.42732 0.43023 Eigenvalues --- 0.43356 0.43850 0.45950 0.46146 0.46224 Eigenvalues --- 0.47266 0.47308 0.47690 0.47734 0.48152 Eigenvalues --- 0.48520 0.49124 0.50597 0.50990 0.51823 Eigenvalues --- 0.52377 0.53590 0.53972 0.55761 0.60078 Eigenvalues --- 0.63884 0.67280 1.29531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.19481438D-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= 2.65241697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 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0.00000 0.00000 0.00000 0.00654 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11724 0.00000 0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 -0.00000 0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D91 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 0.00000 -0.00000 -0.00000 -3.13159 D93 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13450 -0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13819 D100 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.707886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927007 6.670888 2 9 0 -1.997751 10.815102 2.821755 3 9 0 2.359732 9.388033 -0.061920 4 8 0 1.085623 8.421231 4.461229 5 7 0 1.126782 11.192979 5.092104 6 7 0 2.133688 10.914640 5.950873 7 7 0 2.715838 12.606086 4.574900 8 7 0 -0.490484 7.381938 6.489621 9 7 0 3.766031 4.254093 11.994215 10 6 0 3.058718 11.785209 5.601499 11 6 0 1.495598 12.200621 4.282500 12 6 0 -0.102803 10.427993 5.112373 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349484 8.336416 4.371343 15 6 0 -1.363225 7.113833 3.443056 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192679 7.231302 8.033132 18 6 0 -0.873238 7.015044 7.765430 19 6 0 2.984003 4.723218 11.281817 20 6 0 0.122011 6.432874 8.683171 21 6 0 -0.114163 6.374096 10.060769 22 6 0 0.817827 5.812366 10.915237 23 6 0 2.013698 5.303874 10.399545 24 6 0 2.264850 5.364929 9.026428 25 6 0 1.323788 5.925828 8.179840 26 6 0 0.065312 9.651160 2.725980 27 6 0 1.174693 9.300932 1.960735 28 6 0 1.276522 9.742005 0.653128 29 6 0 0.310457 10.530606 0.055140 30 6 0 -0.801523 10.887489 0.807241 31 6 0 -0.900505 10.445497 2.113009 32 1 0 4.012352 11.835271 6.107980 33 1 0 0.851225 12.602846 3.514219 34 1 0 0.925571 7.985646 5.320491 35 1 0 -2.207848 8.969397 4.137417 36 1 0 -2.742838 7.006193 8.933917 37 1 0 -1.027354 6.785461 10.475278 38 1 0 0.628385 5.772767 11.981485 39 1 0 3.192741 4.971135 8.628309 40 1 0 1.513386 5.968266 7.114589 41 1 0 1.952436 8.686501 2.392884 42 1 0 0.429436 10.854615 -0.971498 43 1 0 -1.592425 11.502733 0.395405 44 1 0 -0.928560 11.082706 4.834575 45 1 0 -0.245199 10.104483 6.142788 46 1 0 -0.478101 6.499645 3.616347 47 1 0 -2.251524 6.506141 3.627330 48 1 0 -1.372654 7.422604 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797597 0.000000 5 N 5.476909 3.880719 5.598389 2.842935 0.000000 6 N 5.963136 5.183636 6.207681 3.087809 1.352338 7 N 7.660961 5.338451 5.655332 4.492609 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369512 9 N 9.342946 12.664993 13.178976 9.016402 10.136711 10 C 7.242505 5.851151 6.189455 4.063209 2.083890 11 C 6.630864 4.031988 5.247034 3.805760 1.344183 12 C 4.116111 2.997934 5.823994 2.421454 1.448273 13 C 4.044527 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994220 5.875202 2.438242 3.848550 15 C 3.699054 3.806314 5.596182 2.956827 5.055583 16 C 1.735330 4.215987 7.167043 2.941139 4.273320 17 C 1.718774 6.327722 9.534454 4.992163 5.946709 18 C 2.540405 6.335999 8.794918 4.090506 5.348073 19 C 8.188604 11.554288 12.281310 7.987463 9.144377 20 C 3.985330 7.619285 9.498262 4.765176 6.046811 21 C 4.700653 8.699066 10.847709 6.081537 7.032012 22 C 6.073184 9.922665 11.647353 6.966498 7.934438 23 C 6.759169 10.192558 11.235761 6.770733 7.977286 24 C 6.291675 9.293660 9.939438 5.618950 7.123220 25 C 4.977413 7.977888 8.999258 4.484621 6.108666 26 C 5.271430 2.370688 3.620220 2.358993 3.017029 27 C 6.426982 3.619180 2.345856 2.652221 3.658908 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832708 3.614266 2.349193 4.946106 5.145496 30 C 6.919363 2.344028 3.605184 4.795350 4.708688 31 C 5.605983 1.357526 4.059273 3.681915 3.680167 32 H 8.027220 6.925414 6.840161 4.788862 3.125869 33 H 6.817620 3.433977 5.039781 4.293911 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221743 35 H 2.845341 2.276342 6.218720 3.354444 4.120133 36 H 2.454348 7.240266 10.612938 6.055112 6.874784 37 H 4.424467 8.703797 11.370060 6.580972 7.283205 38 H 6.770436 10.780648 12.692963 7.986092 8.780128 39 H 7.115402 9.737003 9.783812 5.805830 7.448777 40 H 4.918652 7.365346 7.994585 3.638727 5.615828 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864409 4.503506 2.589255 5.988862 6.112941 43 H 7.354136 2.554271 4.505624 5.761816 5.435901 44 H 4.186261 2.294826 6.136811 3.358537 2.074346 45 H 3.532791 3.821738 6.767376 2.726181 2.042325 46 H 4.196412 4.643692 5.470442 2.617547 5.175025 47 H 3.436245 4.390956 6.571115 3.936942 5.960282 48 H 4.593223 3.475725 4.882339 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421712 0.000000 9 N 9.140537 11.220737 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903779 0.000000 11 C 2.200994 1.318668 5.660001 11.303660 2.087024 12 C 2.437581 3.602458 3.365347 10.022210 3.475125 13 C 3.303475 4.415658 2.969720 10.005791 4.296301 14 C 4.612444 5.899013 2.477098 10.046992 5.730594 15 C 5.741401 6.934311 3.180427 10.373510 6.784852 16 C 4.718840 6.436031 1.300248 8.886053 5.988519 17 C 6.051465 8.058611 2.302734 7.749850 7.363972 18 C 5.247959 7.370258 1.381593 6.857718 6.549607 19 C 8.214360 10.353466 6.488914 1.157220 9.063295 20 C 5.621256 7.855850 2.467293 5.384142 6.838746 21 C 6.523850 8.771623 3.729673 4.825820 7.696259 22 C 7.239447 9.484564 4.874557 3.504900 8.302545 23 C 7.161408 9.367059 5.086922 2.591465 8.131483 24 C 6.346301 8.511983 4.253890 3.506461 7.319861 25 C 5.523810 7.717464 2.875531 4.827910 6.632509 26 C 4.034166 4.378970 4.429816 11.345653 4.667253 27 C 4.409640 4.486984 5.192895 11.526333 4.793365 28 C 5.493261 5.065065 6.538875 12.842707 5.642454 29 C 6.183148 5.524645 7.208201 13.923977 6.315779 30 C 5.922260 5.433292 6.683942 13.784517 6.220312 31 C 4.914837 4.879240 5.358007 12.559788 5.444248 32 H 2.098004 2.150684 6.344554 9.601182 1.080948 33 H 3.229866 2.145189 6.157197 12.251861 3.146155 34 H 3.230470 5.010931 1.933014 8.156672 4.366459 35 H 5.091319 6.136740 3.316960 10.938492 6.148906 36 H 6.924956 8.953043 3.344976 7.700965 8.222047 37 H 6.892935 9.094263 4.065646 5.629524 8.089944 38 H 8.066788 10.291220 5.831112 3.485880 9.097263 39 H 6.604204 8.657370 4.894089 3.488859 7.457289 40 H 5.119143 7.208091 2.530721 5.641237 6.205991 41 H 4.201992 4.550508 4.944997 10.729442 4.595765 42 H 7.129327 6.249625 8.280944 14.926804 7.140268 43 H 6.715132 6.103007 7.438729 14.689732 6.986869 44 H 3.263699 3.958504 4.077594 10.951237 4.120688 45 H 2.520375 4.181391 2.755487 9.195446 3.746158 46 H 5.635924 6.957636 3.005710 9.656285 6.662365 47 H 6.638057 7.923503 3.472893 10.549287 7.743680 48 H 6.092835 6.951969 4.187347 11.338542 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976453 2.526699 1.506845 2.481719 17 C 7.236350 4.808040 4.826090 3.916754 4.665897 18 C 6.680748 4.390957 4.277090 3.673236 4.351179 19 C 10.349751 8.951809 8.927772 8.921265 9.276832 20 C 7.383735 5.363032 5.287828 4.937675 5.488938 21 C 8.362303 6.396939 6.525171 6.143801 6.775064 22 C 9.233762 7.471599 7.589848 7.341023 7.892039 23 C 9.233189 7.660963 7.624627 7.539663 7.941807 24 C 8.356033 6.823505 6.599955 6.600225 6.884449 25 C 7.388626 5.631519 5.348157 5.240417 5.573914 26 C 3.311830 2.515273 1.525467 2.537207 2.998824 27 C 3.728507 3.582608 2.535950 3.621158 3.663564 28 C 4.389206 4.717836 3.805916 4.764107 4.653950 29 C 4.697242 5.075127 4.347947 5.118542 5.094460 30 C 4.367896 4.385602 3.844191 4.417132 4.637188 31 C 3.678106 3.103678 2.557356 3.122479 3.617059 32 H 3.130481 4.461633 5.222117 6.633791 7.634830 33 H 1.080397 2.862560 3.591021 4.876495 5.919300 34 H 4.378169 2.658181 1.930824 2.489939 3.086002 35 H 4.917049 2.740302 2.164063 1.091867 2.153751 36 H 8.159785 5.769116 5.885547 4.952576 5.662550 37 H 8.604635 6.548556 6.813266 6.306128 7.047892 38 H 10.066962 8.330094 8.549219 8.270340 8.869596 39 H 8.604174 7.280091 6.942023 7.076630 7.227367 40 H 6.845677 5.148796 4.635738 4.618394 4.802850 41 H 4.016016 3.827847 2.732284 3.865169 3.817034 42 H 5.527471 6.121990 5.430737 6.168616 6.057670 43 H 5.013227 5.061998 4.689609 5.088483 5.348191 44 H 2.725997 1.089814 2.184532 2.816712 4.228146 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069627 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566109 10.540950 7.384107 28 C 6.127901 8.532494 7.914710 11.877405 8.761555 29 C 6.575930 8.988852 8.556218 12.919438 9.553525 30 C 5.869398 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859200 6.612005 11.484813 7.766190 32 H 6.772563 7.962735 7.060504 8.854795 7.138084 33 H 5.741493 7.651105 7.229806 11.268223 8.081978 34 H 2.451170 4.201302 3.186771 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786974 6.927986 42 H 7.639254 10.054215 9.631883 13.937847 10.623509 43 H 6.509481 8.771562 8.658744 13.616882 9.865588 44 H 3.391316 5.163534 5.013865 9.864997 6.126690 45 H 2.566226 3.952372 3.545706 8.111435 4.479854 46 H 2.769555 4.794068 4.199602 8.596586 5.102676 47 H 2.685485 4.465469 4.391187 9.443555 5.585747 48 H 3.436835 5.699224 5.407532 10.257524 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075601 9.032092 7.931291 6.723574 27 C 8.708505 9.616680 9.375175 8.161162 7.077487 28 C 10.088634 10.998334 10.734667 9.499881 8.439007 29 C 10.842946 11.851620 11.714370 10.535078 9.393698 30 C 10.318477 11.425881 11.450525 10.366116 9.137300 31 C 8.964459 10.094443 10.178189 9.144780 7.885513 32 H 7.904245 8.342067 8.066677 7.310022 6.814873 33 H 9.087717 10.044241 10.101189 9.207074 8.159283 34 H 5.113548 6.002994 5.845743 4.732419 3.546450 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246078 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065234 8.692095 7.425250 6.442466 42 H 11.919793 12.917801 12.752302 11.552658 10.432631 43 H 11.041170 12.200674 12.309053 11.271458 10.010174 44 H 7.081480 8.234124 8.545213 7.775762 6.546546 45 H 5.411425 6.506039 6.802090 6.089260 4.906368 46 H 6.455910 7.444835 7.324663 6.170926 4.939791 47 H 6.780478 7.938250 8.093235 7.130936 5.817643 48 H 7.837401 8.942075 8.944598 7.837218 6.554287 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628039 6.451507 7.214087 7.222848 33 H 3.154588 3.663411 4.068308 4.068395 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092298 36 H 7.308901 8.320945 9.602676 10.028797 9.212818 37 H 8.334132 9.147352 10.513022 11.153256 10.504693 38 H 10.051037 10.637754 12.021090 12.844291 12.372095 39 H 8.156037 8.202207 9.488763 10.616709 10.588981 40 H 5.909358 6.146836 7.486501 8.491043 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968196 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649656 4.729934 5.436236 5.220044 47 H 4.008903 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194831 3.928988 4.239610 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996796 4.958495 0.000000 35 H 2.825994 7.126517 4.790433 3.490808 0.000000 36 H 7.857976 8.771459 8.579798 5.241507 5.210258 37 H 9.129047 8.364957 9.264306 5.641470 6.806734 38 H 11.025367 9.094132 10.880910 7.025240 8.932640 39 H 9.443116 7.358001 9.480486 5.016871 8.082114 40 H 7.133601 6.455993 7.577517 2.762994 5.631867 41 H 3.363282 5.287716 4.219930 3.180649 4.520109 42 H 3.383830 7.994873 4.832792 6.932983 6.050647 43 H 2.132291 8.009845 4.112016 6.554897 4.560613 44 H 2.795307 5.157570 2.687340 3.642210 2.566843 45 H 4.096930 4.596039 3.788580 2.556627 3.026867 46 H 4.243607 7.405492 6.247127 2.661315 3.059937 47 H 4.431359 8.590075 6.841758 3.892256 2.515895 48 H 3.072645 7.889571 5.747167 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108621 7.363615 5.465900 42 H 11.090127 12.235560 13.915621 11.593424 9.509793 43 H 9.718462 11.143419 13.114943 11.547307 9.242501 44 H 6.059222 7.091799 9.038686 8.290286 6.108933 45 H 4.860864 5.513451 7.322382 6.659467 4.598402 46 H 5.801911 6.886820 8.469249 6.397749 4.060305 47 H 5.352691 6.962112 8.866996 7.550236 5.159926 48 H 6.692473 8.111260 9.929698 8.104846 5.718838 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490947 6.390439 6.053683 4.763553 4.408175 47 H 4.893986 6.873572 5.987126 4.914532 4.827104 48 H 3.557200 5.135108 4.549720 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779507891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000017 -0.000018 0.000023 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000000223 -0.000000081 2 9 0.000000269 0.000000680 0.000000391 3 9 0.000000131 0.000000624 0.000000092 4 8 0.000000040 0.000000022 0.000000027 5 7 0.000000208 -0.000000129 0.000000450 6 7 0.000000323 -0.000000216 0.000000364 7 7 0.000000671 -0.000000141 0.000000673 8 7 -0.000000152 -0.000000107 -0.000000124 9 7 -0.000000464 -0.000001487 -0.000000698 10 6 0.000000402 -0.000000339 0.000000510 11 6 0.000000368 -0.000000003 0.000000596 12 6 0.000000202 0.000000091 0.000000298 13 6 0.000000091 0.000000336 0.000000139 14 6 -0.000000070 0.000000371 -0.000000042 15 6 -0.000000187 0.000000545 -0.000000220 16 6 -0.000000122 0.000000201 -0.000000125 17 6 -0.000000092 -0.000000115 -0.000000215 18 6 -0.000000166 -0.000000213 -0.000000224 19 6 -0.000000382 -0.000001258 -0.000000587 20 6 -0.000000260 -0.000000473 -0.000000351 21 6 -0.000000258 -0.000000657 -0.000000359 22 6 -0.000000305 -0.000000938 -0.000000358 23 6 -0.000000418 -0.000000982 -0.000000511 24 6 -0.000000354 -0.000000807 -0.000000638 25 6 -0.000000261 -0.000000583 -0.000000439 26 6 0.000000071 0.000000489 0.000000174 27 6 0.000000083 0.000000468 0.000000091 28 6 0.000000073 0.000000688 0.000000238 29 6 0.000000181 0.000000864 0.000000309 30 6 0.000000280 0.000000885 0.000000373 31 6 0.000000256 0.000000681 0.000000332 32 1 0.000000383 -0.000000544 0.000000501 33 1 0.000000452 0.000000271 0.000000609 34 1 -0.000000060 -0.000000059 -0.000000117 35 1 0.000000038 0.000000515 0.000000086 36 1 -0.000000155 -0.000000188 -0.000000223 37 1 -0.000000169 -0.000000626 -0.000000267 38 1 -0.000000288 -0.000001062 -0.000000442 39 1 -0.000000411 -0.000000881 -0.000000589 40 1 -0.000000310 -0.000000427 -0.000000394 41 1 0.000000006 0.000000300 0.000000017 42 1 0.000000245 0.000001025 0.000000379 43 1 0.000000328 0.000001044 0.000000499 44 1 0.000000325 0.000000227 0.000000430 45 1 0.000000177 -0.000000007 0.000000229 46 1 -0.000000247 0.000000385 -0.000000324 47 1 -0.000000242 0.000000618 -0.000000310 48 1 -0.000000153 0.000000690 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 70 116 DE= -6.59D-11 DEPred=-4.71D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00266 0.00297 0.00360 0.00397 0.00764 Eigenvalues --- 0.00854 0.01015 0.01150 0.01601 0.01664 Eigenvalues --- 0.01829 0.01934 0.02024 0.02105 0.02126 Eigenvalues --- 0.02176 0.02191 0.02205 0.02222 0.02230 Eigenvalues --- 0.02237 0.02247 0.02259 0.02263 0.02275 Eigenvalues --- 0.02288 0.02299 0.02338 0.02356 0.02433 Eigenvalues --- 0.02518 0.02725 0.03298 0.03346 0.04428 Eigenvalues --- 0.04834 0.05052 0.05119 0.05413 0.05550 Eigenvalues --- 0.05612 0.05934 0.06613 0.06976 0.07236 Eigenvalues --- 0.07321 0.08463 0.08623 0.09585 0.12421 Eigenvalues --- 0.14915 0.15600 0.15706 0.15870 0.15936 Eigenvalues --- 0.15980 0.15997 0.16002 0.16003 0.16010 Eigenvalues --- 0.16018 0.16049 0.16157 0.17350 0.18109 Eigenvalues --- 0.18914 0.19148 0.20507 0.21902 0.22109 Eigenvalues --- 0.22755 0.22949 0.23111 0.23497 0.23737 Eigenvalues --- 0.23994 0.24144 0.24743 0.24773 0.24986 Eigenvalues --- 0.25047 0.25107 0.25757 0.26082 0.26643 Eigenvalues --- 0.27981 0.29290 0.29608 0.30090 0.30853 Eigenvalues --- 0.33073 0.33726 0.34322 0.34518 0.34706 Eigenvalues --- 0.34732 0.34953 0.35106 0.35388 0.35480 Eigenvalues --- 0.35532 0.35570 0.35585 0.35611 0.35641 Eigenvalues --- 0.35966 0.36050 0.36224 0.36505 0.36759 Eigenvalues --- 0.38604 0.40556 0.40733 0.42739 0.43040 Eigenvalues --- 0.43364 0.43896 0.45950 0.46142 0.46399 Eigenvalues --- 0.47226 0.47309 0.47688 0.47726 0.48187 Eigenvalues --- 0.48532 0.49269 0.50712 0.51280 0.51774 Eigenvalues --- 0.52381 0.53717 0.53972 0.56013 0.60140 Eigenvalues --- 0.63980 0.67273 1.29562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.30534746D-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= 2.65958381D-03 Quartic linear search produced a step of -0.11427. Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 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0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 0.00000 0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.590784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927016 6.670891 2 9 0 -1.997752 10.815096 2.821753 3 9 0 2.359740 9.388037 -0.061915 4 8 0 1.085625 8.421232 4.461232 5 7 0 1.126777 11.192982 5.092103 6 7 0 2.133686 10.914647 5.950870 7 7 0 2.715829 12.606095 4.574896 8 7 0 -0.490485 7.381935 6.489621 9 7 0 3.766029 4.254080 11.994211 10 6 0 3.058713 11.785219 5.601495 11 6 0 1.495590 12.200626 4.282498 12 6 0 -0.102805 10.427993 5.112373 13 6 0 -0.055573 9.191725 4.175586 14 6 0 -1.349483 8.336415 4.371343 15 6 0 -1.363221 7.113830 3.443057 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192676 7.231311 8.033136 18 6 0 -0.873237 7.015046 7.765431 19 6 0 2.984001 4.723208 11.281814 20 6 0 0.122012 6.432874 8.683172 21 6 0 -0.114157 6.374104 10.060770 22 6 0 0.817831 5.812372 10.915237 23 6 0 2.013696 5.303868 10.399543 24 6 0 2.264843 5.364914 9.026424 25 6 0 1.323782 5.925816 8.179838 26 6 0 0.065314 9.651160 2.725981 27 6 0 1.174697 9.300934 1.960738 28 6 0 1.276527 9.742008 0.653131 29 6 0 0.310461 10.530605 0.055141 30 6 0 -0.801522 10.887486 0.807240 31 6 0 -0.900504 10.445494 2.113008 32 1 0 4.012347 11.835283 6.107975 33 1 0 0.851214 12.602849 3.514219 34 1 0 0.925571 7.985645 5.320493 35 1 0 -2.207847 8.969394 4.137416 36 1 0 -2.742834 7.006206 8.933922 37 1 0 -1.027344 6.785477 10.475281 38 1 0 0.628393 5.772779 11.981486 39 1 0 3.192730 4.971111 8.628304 40 1 0 1.513376 5.968248 7.114586 41 1 0 1.952441 8.686505 2.392889 42 1 0 0.429441 10.854614 -0.971497 43 1 0 -1.592424 11.502728 0.395403 44 1 0 -0.928564 11.082704 4.834575 45 1 0 -0.245200 10.104484 6.142789 46 1 0 -0.478097 6.499643 3.616350 47 1 0 -2.251520 6.506138 3.627331 48 1 0 -1.372650 7.422601 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476902 3.880718 5.598386 2.842937 0.000000 6 N 5.963132 5.183634 6.207675 3.087810 1.352338 7 N 7.660954 5.338448 5.655326 4.492612 2.188487 8 N 2.551573 5.245160 7.420973 2.771032 4.369516 9 N 9.342946 12.664994 13.178974 9.016401 10.136721 10 C 7.242500 5.851148 6.189447 4.063211 2.083890 11 C 6.630856 4.031985 5.247031 3.805763 1.344183 12 C 4.116104 2.997934 5.823993 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699058 3.806313 5.596185 2.956827 5.055584 16 C 1.735330 4.215985 7.167044 2.941139 4.273321 17 C 1.718774 6.327719 9.534454 4.992161 5.946704 18 C 2.540405 6.335998 8.794918 4.090505 5.348074 19 C 8.188604 11.554289 12.281308 7.987462 9.144385 20 C 3.985330 7.619285 9.498261 4.765175 6.046814 21 C 4.700654 8.699064 10.847706 6.081532 7.032010 22 C 6.073185 9.922663 11.647349 6.966495 7.934439 23 C 6.759169 10.192559 11.235759 6.770732 7.977294 24 C 6.291675 9.293662 9.939439 5.618952 7.123234 25 C 4.977412 7.977890 8.999260 4.484623 6.108679 26 C 5.271429 2.370688 3.620220 2.358994 3.017027 27 C 6.426982 3.619180 2.345856 2.652222 3.658905 28 C 7.589226 4.071283 1.345338 4.035162 4.672497 29 C 7.832707 3.614266 2.349193 4.946107 5.145493 30 C 6.919361 2.344028 3.605184 4.795351 4.708685 31 C 5.605981 1.357526 4.059273 3.681915 3.680164 32 H 8.027216 6.925412 6.840151 4.788863 3.125870 33 H 6.817612 3.433974 5.039782 4.293915 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221748 35 H 2.845341 2.276340 6.218721 3.354444 4.120132 36 H 2.454348 7.240263 10.612939 6.055110 6.874778 37 H 4.424468 8.703793 11.370055 6.580966 7.283196 38 H 6.770437 10.780645 12.692958 7.986087 8.780125 39 H 7.115401 9.737007 9.783814 5.805835 7.448796 40 H 4.918651 7.365350 7.994590 3.638735 5.615848 41 H 6.570627 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112938 43 H 7.354134 2.554271 4.505625 5.761816 5.435897 44 H 4.186251 2.294826 6.136811 3.358537 2.074346 45 H 3.532785 3.821739 6.767375 2.726181 2.042325 46 H 4.196416 4.643691 5.470446 2.617547 5.175026 47 H 3.436253 4.390954 6.571118 3.936942 5.960282 48 H 4.593228 3.475723 4.882342 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433573 6.421718 0.000000 9 N 9.140550 11.220753 7.629017 0.000000 10 C 1.317434 1.358423 5.724899 9.903795 0.000000 11 C 2.200994 1.318668 5.660005 11.303672 2.087024 12 C 2.437581 3.602458 3.365349 10.022214 3.475126 13 C 3.303475 4.415658 2.969721 10.005792 4.296301 14 C 4.612445 5.899014 2.477097 10.046992 5.730594 15 C 5.741402 6.934312 3.180424 10.373505 6.784852 16 C 4.718842 6.436032 1.300248 8.886053 5.988520 17 C 6.051463 8.058607 2.302734 7.749851 7.363969 18 C 5.247962 7.370260 1.381593 6.857718 6.549610 19 C 8.214372 10.353481 6.488914 1.157220 9.063310 20 C 5.621263 7.855856 2.467293 5.384142 6.838753 21 C 6.523849 8.771622 3.729672 4.825820 7.696259 22 C 7.239449 9.484566 4.874557 3.504900 8.302548 23 C 7.161419 9.367071 5.086922 2.591465 8.131496 24 C 6.346319 8.512003 4.253890 3.506461 7.319883 25 C 5.523827 7.717481 2.875532 4.827910 6.632528 26 C 4.034163 4.378967 4.429816 11.345653 4.667250 27 C 4.409635 4.486981 5.192895 11.526331 4.793360 28 C 5.493255 5.065060 6.538875 12.842705 5.642447 29 C 6.183143 5.524639 7.208201 13.923976 6.315772 30 C 5.922256 5.433287 6.683942 13.784517 6.220306 31 C 4.914834 4.879237 5.358007 12.559789 5.444244 32 H 2.098004 2.150684 6.344561 9.601202 1.080948 33 H 3.229866 2.145189 6.157200 12.251872 3.146155 34 H 3.230475 5.010937 1.933013 8.156672 4.366465 35 H 5.091319 6.136739 3.316961 10.938492 6.148906 36 H 6.924952 8.953037 3.344975 7.700965 8.222042 37 H 6.892927 9.094255 4.065645 5.629524 8.089936 38 H 8.066786 10.291218 5.831111 3.485881 9.097261 39 H 6.604229 8.657397 4.894090 3.488859 7.457319 40 H 5.119168 7.208116 2.530722 5.641237 6.206018 41 H 4.201987 4.550506 4.944997 10.729440 4.595761 42 H 7.129321 6.249618 8.280944 14.926803 7.140260 43 H 6.715128 6.103001 7.438729 14.689733 6.986863 44 H 3.263699 3.958504 4.077594 10.951242 4.120688 45 H 2.520375 4.181391 2.755490 9.195451 3.746159 46 H 5.635925 6.957638 3.005707 9.656278 6.662367 47 H 6.638058 7.923503 3.472891 10.549282 7.743680 48 H 6.092834 6.951968 4.187345 11.338537 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236345 4.808035 4.826088 3.916754 4.665900 18 C 6.680748 4.390956 4.277089 3.673236 4.351179 19 C 10.349761 8.951813 8.927773 8.921265 9.276828 20 C 7.383739 5.363033 5.287828 4.937675 5.488936 21 C 8.362301 6.396936 6.525168 6.143800 6.775064 22 C 9.233763 7.471598 7.589846 7.341022 7.892038 23 C 9.233197 7.660966 7.624627 7.539663 7.941803 24 C 8.356048 6.823513 6.599958 6.600224 6.884443 25 C 7.388640 5.631526 5.348160 5.240417 5.573909 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728506 3.582607 2.535950 3.621159 3.663567 28 C 4.389203 4.717836 3.805916 4.764108 4.653953 29 C 4.697238 5.075126 4.347948 5.118543 5.094461 30 C 4.367892 4.385602 3.844190 4.417132 4.637188 31 C 3.678103 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222116 6.633792 7.634831 33 H 1.080397 2.862560 3.591022 4.876494 5.919300 34 H 4.378175 2.658183 1.930824 2.489939 3.086000 35 H 4.917047 2.740301 2.164064 1.091867 2.153751 36 H 8.159778 5.769109 5.885544 4.952577 5.662554 37 H 8.604626 6.548548 6.813260 6.306127 7.047894 38 H 10.066959 8.330089 8.549215 8.270339 8.869595 39 H 8.604197 7.280102 6.942028 7.076630 7.227360 40 H 6.845698 5.148808 4.635745 4.618394 4.802843 41 H 4.016016 3.827847 2.732284 3.865170 3.817037 42 H 5.527467 6.121990 5.430737 6.168616 6.057672 43 H 5.013222 5.061997 4.689608 5.088482 5.348191 44 H 2.725997 1.089814 2.184532 2.816711 4.228144 45 H 3.299218 1.089354 2.176918 2.735605 4.181212 46 H 6.069629 4.220291 2.781830 2.168653 1.091192 47 H 6.848158 4.712035 3.512143 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295907 6.771166 27 C 4.878296 7.245451 6.566108 10.540949 7.384107 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963501 12.729698 9.095426 31 C 4.530375 6.859198 6.612004 11.484813 7.766190 32 H 6.772566 7.962733 7.060508 8.854813 7.138093 33 H 5.741492 7.651099 7.229805 11.268232 8.081981 34 H 2.451169 4.201300 3.186769 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723919 4.581958 2.158009 38 H 6.859628 5.067072 4.644700 2.672084 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021677 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786972 6.927986 42 H 7.639254 10.054215 9.631882 13.937846 10.623508 43 H 6.509480 8.771560 8.658743 13.616882 9.865587 44 H 3.391313 5.163526 5.013862 9.865001 6.126690 45 H 2.566226 3.952367 3.545705 8.111439 4.479856 46 H 2.769555 4.794071 4.199601 8.596580 5.102673 47 H 2.685486 4.465474 4.391187 9.443550 5.585745 48 H 3.436835 5.699227 5.407532 10.257519 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075598 9.032092 7.931293 6.723576 27 C 8.708502 9.616677 9.375174 8.161164 7.077489 28 C 10.088630 10.998330 10.734666 9.499882 8.439009 29 C 10.842943 11.851617 11.714369 10.535079 9.393700 30 C 10.318474 11.425878 11.450524 10.366117 9.137302 31 C 8.964456 10.094440 10.178189 9.144782 7.885515 32 H 7.904246 8.342072 8.066693 7.310047 6.814895 33 H 9.087714 10.044241 10.101197 9.207088 8.159295 34 H 5.113544 6.002990 5.845742 4.732422 3.546452 35 H 6.797441 8.066002 8.394745 7.543185 6.170653 36 H 2.929041 4.246079 5.260283 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271302 9.065231 8.692094 7.425251 6.442468 42 H 11.919790 12.917798 12.752301 11.552659 10.432633 43 H 11.041167 12.200672 12.309052 11.271459 10.010176 44 H 7.081475 8.234121 8.545215 7.775768 6.546551 45 H 5.411422 6.506038 6.802093 6.089269 4.906377 46 H 6.455909 7.444832 7.324658 6.170919 4.939784 47 H 6.780479 7.938250 8.093230 7.130928 5.817636 48 H 7.837401 8.942073 8.944594 7.837213 6.554282 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638027 5.628033 6.451499 7.214079 7.222842 33 H 3.154589 3.663412 4.068308 4.068394 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308899 8.320945 9.602676 10.028796 9.212817 37 H 8.334127 9.147346 10.513017 11.153251 10.504689 38 H 10.051033 10.637750 12.021085 12.844286 12.372092 39 H 8.156041 8.202211 9.488766 10.616712 10.588984 40 H 5.909363 6.146841 7.486506 8.491047 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968197 4.034064 45 H 3.460707 4.489025 5.708186 6.127788 5.421316 46 H 3.319655 3.649659 4.729937 5.436238 5.220044 47 H 4.008904 4.725185 5.635941 5.959918 5.408476 48 H 2.672602 3.194833 3.928991 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482852 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996802 4.958501 0.000000 35 H 2.825994 7.126517 4.790431 3.490808 0.000000 36 H 7.857973 8.771456 8.579790 5.241505 5.210259 37 H 9.129042 8.364950 9.264296 5.641465 6.806733 38 H 11.025363 9.094131 10.880906 7.025235 8.932640 39 H 9.443119 7.358036 9.480506 5.016876 8.082115 40 H 7.133605 6.456022 7.577535 2.763002 5.631867 41 H 3.363282 5.287711 4.219933 3.180649 4.520110 42 H 3.383830 7.994864 4.832790 6.932983 6.050647 43 H 2.132291 8.009839 4.112012 6.554897 4.560612 44 H 2.795308 5.157570 2.687339 3.642211 2.566841 45 H 4.096931 4.596040 3.788580 2.556629 3.026869 46 H 4.243607 7.405494 6.247129 2.661313 3.059937 47 H 4.431359 8.590076 6.841757 3.892255 2.515895 48 H 3.072645 7.889570 5.747168 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821456 10.108615 7.363618 5.465906 42 H 11.090126 12.235555 13.915617 11.593427 9.509796 43 H 9.718460 11.143415 13.114940 11.547310 9.242504 44 H 6.059213 7.091789 9.038681 8.290296 6.108943 45 H 4.860857 5.513442 7.322378 6.659479 4.598416 46 H 5.801914 6.886821 8.469248 6.397739 4.060296 47 H 5.352697 6.962116 8.866997 7.550225 5.159915 48 H 6.692477 8.111261 9.929697 8.104839 5.718831 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571875 7.185464 6.066510 1.770685 0.000000 46 H 3.490951 6.390441 6.053683 4.763552 4.408175 47 H 4.893989 6.873573 5.987126 4.914530 4.827105 48 H 3.557203 5.135110 4.549720 4.420179 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779838279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3053 802. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000196 -0.000000068 2 9 0.000000261 0.000000719 0.000000383 3 9 0.000000067 0.000000634 0.000000122 4 8 -0.000000011 0.000000096 -0.000000034 5 7 0.000000333 0.000000025 0.000000451 6 7 0.000000309 -0.000000309 0.000000390 7 7 0.000000432 -0.000000164 0.000000622 8 7 -0.000000124 0.000000016 -0.000000197 9 7 -0.000000452 -0.000001457 -0.000000673 10 6 0.000000382 -0.000000357 0.000000543 11 6 0.000000448 0.000000008 0.000000538 12 6 0.000000263 0.000000105 0.000000292 13 6 0.000000047 0.000000241 0.000000109 14 6 0.000000021 0.000000422 0.000000013 15 6 -0.000000187 0.000000528 -0.000000204 16 6 -0.000000051 0.000000127 -0.000000083 17 6 -0.000000188 -0.000000156 -0.000000207 18 6 -0.000000175 -0.000000230 -0.000000223 19 6 -0.000000554 -0.000001207 -0.000000750 20 6 -0.000000240 -0.000000499 -0.000000343 21 6 -0.000000208 -0.000000682 -0.000000302 22 6 -0.000000244 -0.000000982 -0.000000494 23 6 -0.000000309 -0.000001013 -0.000000492 24 6 -0.000000368 -0.000000777 -0.000000414 25 6 -0.000000284 -0.000000593 -0.000000424 26 6 0.000000111 0.000000475 0.000000167 27 6 0.000000077 0.000000446 0.000000122 28 6 0.000000106 0.000000655 0.000000193 29 6 0.000000230 0.000000873 0.000000311 30 6 0.000000259 0.000000891 0.000000397 31 6 0.000000210 0.000000692 0.000000304 32 1 0.000000419 -0.000000554 0.000000514 33 1 0.000000499 0.000000254 0.000000663 34 1 -0.000000078 -0.000000055 -0.000000087 35 1 0.000000039 0.000000510 0.000000079 36 1 -0.000000171 -0.000000195 -0.000000229 37 1 -0.000000204 -0.000000669 -0.000000274 38 1 -0.000000317 -0.000001108 -0.000000458 39 1 -0.000000408 -0.000000812 -0.000000585 40 1 -0.000000284 -0.000000376 -0.000000423 41 1 -0.000000009 0.000000291 0.000000013 42 1 0.000000245 0.000001018 0.000000374 43 1 0.000000334 0.000001053 0.000000493 44 1 0.000000307 0.000000282 0.000000409 45 1 0.000000179 -0.000000064 0.000000259 46 1 -0.000000248 0.000000398 -0.000000317 47 1 -0.000000253 0.000000604 -0.000000309 48 1 -0.000000150 0.000000698 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001457 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000050 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 117 DE= 2.27D-12 DEPred=-3.59D-12 R=-6.33D-01 Trust test=-6.33D-01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00238 0.00291 0.00365 0.00586 0.00780 Eigenvalues --- 0.00856 0.01037 0.01092 0.01630 0.01663 Eigenvalues --- 0.01829 0.01942 0.02034 0.02106 0.02127 Eigenvalues --- 0.02176 0.02191 0.02205 0.02221 0.02230 Eigenvalues --- 0.02237 0.02247 0.02259 0.02264 0.02275 Eigenvalues --- 0.02289 0.02300 0.02347 0.02376 0.02443 Eigenvalues --- 0.02521 0.02721 0.03298 0.03351 0.04413 Eigenvalues --- 0.04820 0.05107 0.05108 0.05408 0.05550 Eigenvalues --- 0.05612 0.05945 0.06616 0.06938 0.07233 Eigenvalues --- 0.07350 0.08466 0.08602 0.09575 0.12348 Eigenvalues --- 0.14884 0.15391 0.15704 0.15867 0.15936 Eigenvalues --- 0.15980 0.15997 0.16002 0.16003 0.16010 Eigenvalues --- 0.16018 0.16048 0.16158 0.17351 0.18098 Eigenvalues --- 0.18848 0.19115 0.20482 0.21824 0.22038 Eigenvalues --- 0.22736 0.22922 0.23019 0.23534 0.23758 Eigenvalues --- 0.24004 0.24128 0.24704 0.24769 0.24986 Eigenvalues --- 0.25042 0.25111 0.25756 0.26062 0.26589 Eigenvalues --- 0.27947 0.29303 0.29608 0.30090 0.30836 Eigenvalues --- 0.33074 0.33681 0.34319 0.34505 0.34706 Eigenvalues --- 0.34732 0.34946 0.35079 0.35307 0.35476 Eigenvalues --- 0.35532 0.35569 0.35577 0.35607 0.35641 Eigenvalues --- 0.35946 0.36037 0.36194 0.36441 0.36660 Eigenvalues --- 0.38596 0.40516 0.40683 0.42718 0.43020 Eigenvalues --- 0.43339 0.43793 0.45944 0.46123 0.46153 Eigenvalues --- 0.47179 0.47305 0.47682 0.47727 0.48159 Eigenvalues --- 0.48515 0.49111 0.50614 0.50862 0.51781 Eigenvalues --- 0.52377 0.53544 0.53974 0.55760 0.60031 Eigenvalues --- 0.63860 0.67275 1.29446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.77826482D-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= 2.37520821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92300 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14252 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00001 -0.00001 1.25574 D6 -0.85315 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00001 -0.00001 -2.95112 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.538461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976567 7.926986 6.670881 2 9 0 -1.997750 10.815110 2.821757 3 9 0 2.359723 9.388023 -0.061925 4 8 0 1.085617 8.421228 4.461227 5 7 0 1.126790 11.192968 5.092110 6 7 0 2.133685 10.914626 5.950890 7 7 0 2.715864 12.606057 4.574910 8 7 0 -0.490487 7.381944 6.489621 9 7 0 3.766046 4.254126 11.994218 10 6 0 3.058727 11.785184 5.601519 11 6 0 1.495623 12.200601 4.282502 12 6 0 -0.102802 10.427994 5.112371 13 6 0 -0.055578 9.191726 4.175584 14 6 0 -1.349490 8.336422 4.371343 15 6 0 -1.363240 7.113841 3.443052 16 6 0 -1.475580 7.878472 5.801366 17 6 0 -2.192685 7.231282 8.033125 18 6 0 -0.873241 7.015039 7.765427 19 6 0 2.984014 4.723244 11.281818 20 6 0 0.122011 6.432877 8.683169 21 6 0 -0.114171 6.374081 10.060764 22 6 0 0.817822 5.812359 10.915233 23 6 0 2.013705 5.303892 10.399545 24 6 0 2.264865 5.364964 9.026430 25 6 0 1.323800 5.925856 8.179842 26 6 0 0.065308 9.651161 2.725979 27 6 0 1.174686 9.300927 1.960732 28 6 0 1.276516 9.742001 0.653124 29 6 0 0.310453 10.530606 0.055139 30 6 0 -0.801525 10.887494 0.807241 31 6 0 -0.900506 10.445501 2.113009 32 1 0 4.012357 11.835240 6.108009 33 1 0 0.851261 12.602827 3.514212 34 1 0 0.925566 7.985647 5.320491 35 1 0 -2.207852 8.969407 4.137423 36 1 0 -2.742845 7.006164 8.933907 37 1 0 -1.027372 6.785425 10.475271 38 1 0 0.628373 5.772746 11.981480 39 1 0 3.192766 4.971190 8.628314 40 1 0 1.513405 5.968307 7.114593 41 1 0 1.952427 8.686493 2.392880 42 1 0 0.429432 10.854615 -0.971500 43 1 0 -1.592424 11.502741 0.395407 44 1 0 -0.928552 11.082714 4.834569 45 1 0 -0.245206 10.104485 6.142786 46 1 0 -0.478117 6.499650 3.616337 47 1 0 -2.251539 6.506151 3.627328 48 1 0 -1.372674 7.422616 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910713 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650612 4.233874 4.797597 0.000000 5 N 5.476924 3.880725 5.598395 2.842931 0.000000 6 N 5.963142 5.183641 6.207701 3.087812 1.352337 7 N 7.660977 5.338464 5.655335 4.492596 2.188486 8 N 2.551573 5.245160 7.420971 2.771029 4.369500 9 N 9.342947 12.664987 13.178969 9.016396 10.136681 10 C 7.242514 5.851160 6.189474 4.063204 2.083890 11 C 6.630885 4.031999 5.247029 3.805747 1.344183 12 C 4.116129 2.997933 5.823995 2.421454 1.448272 13 C 4.044534 2.870585 4.881464 1.406266 2.498596 14 C 2.846558 2.994220 5.875201 2.438241 3.848549 15 C 3.699042 3.806311 5.596179 2.956830 5.055583 16 C 1.735331 4.215991 7.167041 2.941138 4.273320 17 C 1.718774 6.327731 9.534453 4.992164 5.946717 18 C 2.540405 6.336003 8.794916 4.090505 5.348068 19 C 8.188605 11.554283 12.281304 7.987457 9.144349 20 C 3.985330 7.619286 9.498259 4.765173 6.046797 21 C 4.700653 8.699071 10.847711 6.081540 7.032012 22 C 6.073184 9.922667 11.647354 6.966499 7.934430 23 C 6.759170 10.192555 11.235756 6.770728 7.977262 24 C 6.291676 9.293651 9.939427 5.618937 7.123182 25 C 4.977414 7.977881 8.999248 4.484608 6.108631 26 C 5.271436 2.370688 3.620220 2.358993 3.017033 27 C 6.426984 3.619180 2.345856 2.652221 3.658913 28 C 7.589228 4.071283 1.345338 4.035161 4.672507 29 C 7.832712 3.614266 2.349193 4.946106 5.145504 30 C 6.919371 2.344028 3.605184 4.795350 4.708696 31 C 5.605992 1.357526 4.059272 3.681915 3.680173 32 H 8.027225 6.925424 6.840187 4.788859 3.125869 33 H 6.817647 3.433990 5.039760 4.293895 2.133865 34 H 4.129605 4.774443 5.744029 0.976566 3.221732 35 H 2.845343 2.276343 6.218722 3.354444 4.120132 36 H 2.454348 7.240277 10.612938 6.055113 6.874795 37 H 4.424467 8.703808 11.370068 6.580981 7.283219 38 H 6.770436 10.780653 12.692967 7.986096 8.780128 39 H 7.115403 9.736990 9.783795 5.805812 7.448727 40 H 4.918654 7.365335 7.994568 3.638705 5.615781 41 H 6.570626 4.507643 2.585363 2.258270 3.774909 42 H 8.864413 4.503506 2.589255 5.988862 6.112950 43 H 7.354145 2.554271 4.505625 5.761816 5.435909 44 H 4.186291 2.294822 6.136805 3.358537 2.074346 45 H 3.532806 3.821732 6.767379 2.726186 2.042325 46 H 4.196401 4.643688 5.470433 2.617549 5.175023 47 H 3.436226 4.390954 6.571112 3.936943 5.960281 48 H 4.593212 3.475718 4.882339 3.362099 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433549 6.421695 0.000000 9 N 9.140497 11.220685 7.629017 0.000000 10 C 1.317434 1.358422 5.724873 9.903724 0.000000 11 C 2.200994 1.318668 5.659988 11.303621 2.087024 12 C 2.437581 3.602458 3.365343 10.022198 3.475125 13 C 3.303478 4.415655 2.969718 10.005785 4.296301 14 C 4.612442 5.899011 2.477099 10.046993 5.730591 15 C 5.741403 6.934308 3.180434 10.373524 6.784852 16 C 4.718833 6.436028 1.300248 8.886053 5.988512 17 C 6.051463 8.058617 2.302734 7.749851 7.363970 18 C 5.247945 7.370247 1.381593 6.857718 6.549592 19 C 8.214321 10.353418 6.488914 1.157220 9.063244 20 C 5.621233 7.855827 2.467293 5.384142 6.838718 21 C 6.523839 8.771615 3.729674 4.825820 7.696246 22 C 7.239429 9.484545 4.874558 3.504900 8.302522 23 C 7.161373 9.367017 5.086923 2.591465 8.131437 24 C 6.346251 8.511924 4.253889 3.506461 7.319799 25 C 5.523764 7.717413 2.875530 4.827910 6.632454 26 C 4.034176 4.378973 4.429814 11.345647 4.667262 27 C 4.409656 4.486985 5.192893 11.526326 4.793377 28 C 5.493279 5.065071 6.538873 12.842700 5.642471 29 C 6.183165 5.524657 7.208199 13.923970 6.315798 30 C 5.922273 5.433306 6.683941 13.784511 6.220328 31 C 4.914847 4.879251 5.358006 12.559782 5.444260 32 H 2.098004 2.150684 6.344531 9.601116 1.080948 33 H 3.229866 2.145189 6.157188 12.251828 3.146155 34 H 3.230460 5.010912 1.933010 8.156667 4.366444 35 H 5.091315 6.136742 3.316959 10.938490 6.148905 36 H 6.924956 8.953053 3.344976 7.700967 8.222048 37 H 6.892939 9.094275 4.065648 5.629523 8.089948 38 H 8.066778 10.291211 5.831113 3.485880 9.097249 39 H 6.604142 8.657293 4.894088 3.488859 7.457210 40 H 5.119085 7.208025 2.530720 5.641237 6.205923 41 H 4.202008 4.550502 4.944994 10.729435 4.595775 42 H 7.129345 6.249638 8.280943 14.926797 7.140288 43 H 6.715144 6.103024 7.438729 14.689726 6.986886 44 H 3.263698 3.958505 4.077597 10.951230 4.120687 45 H 2.520373 4.181392 2.755483 9.195439 3.746157 46 H 5.635926 6.957627 3.005721 9.656303 6.662363 47 H 6.638056 7.923500 3.472900 10.549303 7.743678 48 H 6.092841 6.951969 4.187354 11.338557 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545197 1.563354 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976457 2.526700 1.506846 2.481719 17 C 7.236361 4.808053 4.826095 3.916754 4.665892 18 C 6.680743 4.390961 4.277091 3.673237 4.351182 19 C 10.349716 8.951798 8.927767 8.921266 9.276845 20 C 7.383720 5.363031 5.287826 4.937676 5.488945 21 C 8.362302 6.396947 6.525175 6.143803 6.775068 22 C 9.233752 7.471602 7.589850 7.341024 7.892046 23 C 9.233159 7.660955 7.624623 7.539664 7.941818 24 C 8.355987 6.823487 6.599945 6.600225 6.884464 25 C 7.388586 5.631502 5.348146 5.240417 5.573928 26 C 3.311829 2.515273 1.525467 2.537206 2.998822 27 C 3.728502 3.582609 2.535950 3.621158 3.663562 28 C 4.389203 4.717837 3.805916 4.764106 4.653947 29 C 4.697245 5.075127 4.347948 5.118542 5.094456 30 C 4.367903 4.385602 3.844191 4.417132 4.637184 31 C 3.678112 3.103677 2.557357 3.122479 3.617056 32 H 3.130481 4.461633 5.222118 6.633788 7.634831 33 H 1.080397 2.862560 3.591014 4.876494 5.919294 34 H 4.378153 2.658178 1.930824 2.489941 3.086010 35 H 4.917051 2.740298 2.164063 1.091867 2.153752 36 H 8.159801 5.769131 5.885552 4.952576 5.662543 37 H 8.604652 6.548575 6.813276 6.306132 7.047892 38 H 10.066961 8.330102 8.549223 8.270342 8.869600 39 H 8.604113 7.280064 6.942008 7.076630 7.227385 40 H 6.845622 5.148769 4.635721 4.618394 4.802869 41 H 4.016005 3.827848 2.732284 3.865168 3.817033 42 H 5.527475 6.121990 5.430737 6.168616 6.057666 43 H 5.013238 5.061996 4.689609 5.088483 5.348187 44 H 2.726000 1.089814 2.184532 2.816716 4.228147 45 H 3.299219 1.089354 2.176918 2.735599 4.181210 46 H 6.069618 4.220291 2.781828 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171898 1.091935 48 H 5.883320 4.245124 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160094 3.753842 2.486976 3.718178 1.398108 26 C 3.869725 6.254610 5.764204 10.295902 6.771165 27 C 4.878295 7.245452 6.566108 10.540944 7.384104 28 C 6.127900 8.532495 7.914709 11.877399 8.761552 29 C 6.575930 8.988855 8.556219 12.919432 9.553523 30 C 5.869400 8.216849 7.963504 12.729692 9.095426 31 C 4.530378 6.859206 6.612007 11.484807 7.766190 32 H 6.772555 7.962728 7.060484 8.854733 7.138051 33 H 5.741498 7.651122 7.229806 11.268193 8.081968 34 H 2.451169 4.201303 3.186769 7.100557 3.790040 35 H 2.120158 4.265889 4.331646 9.799376 5.703162 36 H 3.489941 1.079241 2.204732 6.597070 2.932394 37 H 4.820895 2.742411 2.723920 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183638 5.870720 4.631880 2.673226 3.401334 40 H 3.782503 4.021680 2.686134 4.591149 2.147611 41 H 4.901215 7.149263 6.296222 9.786968 6.927983 42 H 7.639254 10.054218 9.631883 13.937841 10.623507 43 H 6.509484 8.771569 8.658746 13.616877 9.865588 44 H 3.391328 5.163557 5.013877 9.864992 6.126695 45 H 2.566227 3.952385 3.545710 8.111429 4.479855 46 H 2.769555 4.794064 4.199607 8.596603 5.102686 47 H 2.685483 4.465459 4.391188 9.443569 5.585753 48 H 3.436834 5.699220 5.407535 10.257537 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035580 9.075603 9.032088 7.931281 6.723564 27 C 8.708508 9.616681 9.375170 8.161151 7.077476 28 C 10.088636 10.998335 10.734662 9.499870 8.438997 29 C 10.842949 11.851622 11.714365 10.535068 9.393689 30 C 10.318481 11.425882 11.450521 10.366106 9.137292 31 C 8.964463 10.094445 10.178185 9.144770 7.885505 32 H 7.904225 8.342036 8.066623 7.309951 6.814811 33 H 9.087722 10.044237 10.101165 9.207034 8.159248 34 H 5.113550 6.002994 5.845738 4.732409 3.546438 35 H 6.797440 8.066001 8.394744 7.543183 6.170650 36 H 2.929038 4.246078 5.260285 5.270604 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396449 38 H 2.145256 1.083670 2.154411 3.402456 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271308 9.065235 8.692090 7.425238 6.442454 42 H 11.919796 12.917802 12.752298 11.552648 10.432622 43 H 11.041174 12.200676 12.309049 11.271449 10.010167 44 H 7.081494 8.234133 8.545210 7.775749 6.546535 45 H 5.411436 6.506045 6.802085 6.089246 4.906355 46 H 6.455918 7.444845 7.324679 6.170946 4.939810 47 H 6.780478 7.938255 8.093248 7.130955 5.817661 48 H 7.837406 8.942082 8.944609 7.837233 6.554300 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638042 5.628056 6.451530 7.214111 7.222867 33 H 3.154579 3.663392 4.068291 4.068386 3.605796 34 H 3.200854 3.616628 4.999225 5.880401 5.636753 35 H 2.761199 4.036020 4.987790 5.044229 4.092301 36 H 7.308905 8.320947 9.602678 10.028800 9.212825 37 H 8.334142 9.147360 10.513030 11.153265 10.504703 38 H 10.051041 10.637758 12.021094 12.844295 12.372100 39 H 8.156021 8.202190 9.488746 10.616693 10.588966 40 H 5.909342 6.146818 7.486485 8.491028 8.327064 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982124 4.913686 4.968190 4.034057 45 H 3.460707 4.489029 5.708189 6.127788 5.421313 46 H 3.319648 3.649649 4.729926 5.436228 5.220037 47 H 4.008902 4.725181 5.635937 5.959914 5.408475 48 H 2.672600 3.194831 3.928987 4.239607 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482871 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996781 4.958478 0.000000 35 H 2.825997 7.126514 4.790439 3.490808 0.000000 36 H 7.857983 8.771455 8.579821 5.241508 5.210259 37 H 9.129057 8.364956 9.264328 5.641477 6.806735 38 H 11.025372 9.094111 10.880915 7.025242 8.932639 39 H 9.443101 7.357911 9.480431 5.016856 8.082112 40 H 7.133588 6.455918 7.577469 2.762973 5.631865 41 H 3.363282 5.287731 4.219908 3.180650 4.520110 42 H 3.383830 7.994899 4.832783 6.932984 6.050650 43 H 2.132291 8.009865 4.112023 6.554897 4.560616 44 H 2.795302 5.157569 2.687344 3.642210 2.566844 45 H 4.096927 4.596038 3.788582 2.556629 3.026857 46 H 4.243600 7.405491 6.247114 2.661326 3.059937 47 H 4.431358 8.590073 6.841756 3.892263 2.515896 48 H 3.072640 7.889578 5.747161 3.761504 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282197 4.950987 4.296781 0.000000 40 H 4.743703 4.291549 4.950567 2.471002 0.000000 41 H 8.225212 8.821469 10.108624 7.363597 5.465880 42 H 11.090130 12.235569 13.915626 11.593409 9.509779 43 H 9.718470 11.143430 13.114948 11.547293 9.242489 44 H 6.059248 7.091825 9.038700 8.290265 6.108913 45 H 4.860879 5.513471 7.322393 6.659446 4.598379 46 H 5.801905 6.886823 8.469258 6.397773 4.060330 47 H 5.352679 6.962105 8.866996 7.550260 5.159951 48 H 6.692466 8.111261 9.929703 8.104865 5.718856 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967125 4.508138 0.000000 45 H 4.571880 7.185464 6.066505 1.770685 0.000000 46 H 3.490941 6.390430 6.053676 4.763554 4.408177 47 H 4.893985 6.873570 5.987125 4.914535 4.827101 48 H 3.557203 5.135105 4.549714 4.420177 4.743271 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724399 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782217712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000006 -0.000010 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000000307 -0.000000043 2 9 0.000000332 0.000000626 0.000000333 3 9 0.000000178 0.000000633 0.000000084 4 8 0.000000078 0.000000118 0.000000005 5 7 0.000000277 0.000000280 0.000000054 6 7 0.000000578 -0.000000452 0.000000626 7 7 0.000000156 -0.000000101 0.000000671 8 7 0.000000001 -0.000000245 -0.000000165 9 7 -0.000000550 -0.000001498 -0.000000761 10 6 0.000000421 -0.000000449 0.000000486 11 6 0.000000676 0.000000192 0.000000510 12 6 -0.000000015 -0.000000145 0.000000300 13 6 0.000000155 0.000000357 0.000000088 14 6 -0.000000197 0.000000191 -0.000000016 15 6 -0.000000108 0.000000600 -0.000000210 16 6 -0.000000358 0.000000354 -0.000000195 17 6 -0.000000199 -0.000000054 -0.000000263 18 6 -0.000000173 -0.000000193 -0.000000183 19 6 -0.000000126 -0.000001340 -0.000000382 20 6 -0.000000246 -0.000000493 -0.000000204 21 6 -0.000000287 -0.000000533 -0.000000432 22 6 -0.000000376 -0.000000874 -0.000000302 23 6 -0.000000539 -0.000000950 -0.000000562 24 6 -0.000000288 -0.000000887 -0.000000766 25 6 -0.000000310 -0.000000630 -0.000000488 26 6 0.000000035 0.000000487 0.000000211 27 6 0.000000147 0.000000498 0.000000021 28 6 0.000000060 0.000000672 0.000000343 29 6 0.000000158 0.000000864 0.000000301 30 6 0.000000296 0.000000872 0.000000332 31 6 0.000000132 0.000000730 0.000000444 32 1 0.000000407 -0.000000555 0.000000507 33 1 0.000000483 0.000000194 0.000000764 34 1 -0.000000069 -0.000000132 -0.000000098 35 1 0.000000028 0.000000480 0.000000084 36 1 -0.000000115 -0.000000182 -0.000000227 37 1 -0.000000122 -0.000000598 -0.000000282 38 1 -0.000000269 -0.000001044 -0.000000405 39 1 -0.000000412 -0.000000935 -0.000000589 40 1 -0.000000330 -0.000000438 -0.000000415 41 1 0.000000019 0.000000302 0.000000014 42 1 0.000000241 0.000001029 0.000000376 43 1 0.000000332 0.000001031 0.000000489 44 1 0.000000314 0.000000251 0.000000448 45 1 0.000000200 -0.000000011 0.000000306 46 1 -0.000000260 0.000000359 -0.000000335 47 1 -0.000000244 0.000000618 -0.000000315 48 1 -0.000000156 0.000000692 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000125 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 118 DE= 2.14D-11 DEPred=-1.54D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00284 0.00365 0.00559 0.00806 Eigenvalues --- 0.00880 0.01033 0.01249 0.01657 0.01683 Eigenvalues --- 0.01834 0.01933 0.02014 0.02110 0.02127 Eigenvalues --- 0.02176 0.02190 0.02210 0.02225 0.02231 Eigenvalues --- 0.02237 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02288 0.02307 0.02339 0.02357 0.02433 Eigenvalues --- 0.02520 0.02728 0.03333 0.03407 0.04422 Eigenvalues --- 0.04913 0.05016 0.05163 0.05550 0.05578 Eigenvalues --- 0.05617 0.06068 0.06627 0.06938 0.07281 Eigenvalues --- 0.07374 0.08468 0.08656 0.09584 0.12544 Eigenvalues --- 0.14956 0.15697 0.15857 0.15909 0.15973 Eigenvalues --- 0.15994 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16048 0.16088 0.16199 0.17397 0.18067 Eigenvalues --- 0.19138 0.19235 0.20851 0.21958 0.22236 Eigenvalues --- 0.22790 0.22965 0.23138 0.23556 0.23763 Eigenvalues --- 0.24012 0.24170 0.24761 0.24857 0.25002 Eigenvalues --- 0.25054 0.25114 0.25763 0.26127 0.26730 Eigenvalues --- 0.28162 0.29298 0.29611 0.30101 0.30964 Eigenvalues --- 0.33089 0.33710 0.34348 0.34533 0.34709 Eigenvalues --- 0.34734 0.34969 0.35122 0.35466 0.35480 Eigenvalues --- 0.35534 0.35573 0.35592 0.35628 0.35645 Eigenvalues --- 0.35980 0.36064 0.36240 0.36512 0.37135 Eigenvalues --- 0.38640 0.40595 0.40719 0.42752 0.43050 Eigenvalues --- 0.43459 0.44030 0.45951 0.46147 0.46633 Eigenvalues --- 0.47252 0.47356 0.47723 0.47858 0.48198 Eigenvalues --- 0.48569 0.49429 0.50701 0.51823 0.52148 Eigenvalues --- 0.52517 0.53902 0.54297 0.56722 0.60599 Eigenvalues --- 0.65743 0.67280 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.41080220D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28707 0.71293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.356176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927008 6.670888 2 9 0 -1.997751 10.815101 2.821755 3 9 0 2.359733 9.388033 -0.061920 4 8 0 1.085624 8.421231 4.461230 5 7 0 1.126781 11.192979 5.092105 6 7 0 2.133688 10.914640 5.950874 7 7 0 2.715838 12.606086 4.574900 8 7 0 -0.490485 7.381938 6.489621 9 7 0 3.766032 4.254092 11.994215 10 6 0 3.058717 11.785209 5.601500 11 6 0 1.495598 12.200621 4.282500 12 6 0 -0.102804 10.427993 5.112372 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363224 7.113833 3.443056 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192679 7.231303 8.033133 18 6 0 -0.873238 7.015044 7.765430 19 6 0 2.984004 4.723217 11.281816 20 6 0 0.122011 6.432875 8.683171 21 6 0 -0.114162 6.374097 10.060769 22 6 0 0.817827 5.812368 10.915237 23 6 0 2.013698 5.303874 10.399544 24 6 0 2.264849 5.364927 9.026427 25 6 0 1.323787 5.925827 8.179840 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174693 9.300932 1.960735 28 6 0 1.276522 9.742006 0.653128 29 6 0 0.310457 10.530606 0.055140 30 6 0 -0.801523 10.887489 0.807241 31 6 0 -0.900505 10.445497 2.113009 32 1 0 4.012352 11.835271 6.107981 33 1 0 0.851225 12.602846 3.514219 34 1 0 0.925571 7.985646 5.320491 35 1 0 -2.207848 8.969397 4.137417 36 1 0 -2.742838 7.006194 8.933917 37 1 0 -1.027353 6.785463 10.475278 38 1 0 0.628386 5.772769 11.981485 39 1 0 3.192740 4.971132 8.628308 40 1 0 1.513385 5.968264 7.114589 41 1 0 1.952436 8.686501 2.392885 42 1 0 0.429436 10.854614 -0.971498 43 1 0 -1.592425 11.502733 0.395405 44 1 0 -0.928560 11.082706 4.834574 45 1 0 -0.245200 10.104483 6.142788 46 1 0 -0.478100 6.499645 3.616348 47 1 0 -2.251523 6.506140 3.627330 48 1 0 -1.372654 7.422604 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476908 3.880719 5.598390 2.842935 0.000000 6 N 5.963136 5.183635 6.207682 3.087809 1.352338 7 N 7.660960 5.338452 5.655332 4.492608 2.188486 8 N 2.551573 5.245159 7.420973 2.771032 4.369512 9 N 9.342946 12.664993 13.178976 9.016401 10.136711 10 C 7.242504 5.851151 6.189455 4.063208 2.083890 11 C 6.630864 4.031988 5.247034 3.805760 1.344183 12 C 4.116111 2.997933 5.823994 2.421454 1.448273 13 C 4.044527 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699054 3.806314 5.596182 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273320 17 C 1.718774 6.327722 9.534454 4.992162 5.946708 18 C 2.540405 6.335999 8.794918 4.090506 5.348073 19 C 8.188604 11.554288 12.281310 7.987462 9.144377 20 C 3.985330 7.619285 9.498262 4.765176 6.046810 21 C 4.700653 8.699065 10.847709 6.081536 7.032011 22 C 6.073184 9.922664 11.647353 6.966497 7.934437 23 C 6.759169 10.192558 11.235761 6.770732 7.977286 24 C 6.291675 9.293659 9.939438 5.618949 7.123221 25 C 4.977413 7.977887 8.999259 4.484621 6.108667 26 C 5.271430 2.370688 3.620220 2.358994 3.017029 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672500 29 C 7.832708 3.614266 2.349193 4.946107 5.145497 30 C 6.919363 2.344028 3.605184 4.795351 4.708688 31 C 5.605983 1.357526 4.059273 3.681915 3.680167 32 H 8.027219 6.925414 6.840161 4.788861 3.125870 33 H 6.817620 3.433978 5.039781 4.293911 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221743 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240266 10.612939 6.055112 6.874783 37 H 4.424468 8.703796 11.370060 6.580971 7.283203 38 H 6.770437 10.780647 12.692962 7.986091 8.780127 39 H 7.115402 9.737003 9.783812 5.805830 7.448778 40 H 4.918652 7.365346 7.994586 3.638728 5.615830 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864409 4.503506 2.589255 5.988862 6.112942 43 H 7.354136 2.554271 4.505625 5.761816 5.435900 44 H 4.186261 2.294825 6.136810 3.358537 2.074346 45 H 3.532791 3.821737 6.767376 2.726182 2.042325 46 H 4.196412 4.643692 5.470442 2.617547 5.175025 47 H 3.436246 4.390956 6.571115 3.936942 5.960282 48 H 4.593224 3.475725 4.882339 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421712 0.000000 9 N 9.140537 11.220737 7.629017 0.000000 10 C 1.317434 1.358423 5.724892 9.903778 0.000000 11 C 2.200994 1.318668 5.660001 11.303660 2.087024 12 C 2.437582 3.602458 3.365347 10.022210 3.475126 13 C 3.303475 4.415657 2.969720 10.005791 4.296300 14 C 4.612444 5.899013 2.477097 10.046992 5.730593 15 C 5.741401 6.934311 3.180426 10.373509 6.784851 16 C 4.718839 6.436031 1.300248 8.886053 5.988518 17 C 6.051464 8.058610 2.302734 7.749851 7.363971 18 C 5.247958 7.370257 1.381593 6.857718 6.549606 19 C 8.214360 10.353466 6.488914 1.157220 9.063295 20 C 5.621256 7.855849 2.467293 5.384142 6.838745 21 C 6.523848 8.771621 3.729673 4.825820 7.696257 22 C 7.239446 9.484562 4.874557 3.504900 8.302543 23 C 7.161408 9.367058 5.086922 2.591465 8.131482 24 C 6.346302 8.511983 4.253890 3.506461 7.319861 25 C 5.523811 7.717464 2.875532 4.827910 6.632509 26 C 4.034166 4.378969 4.429816 11.345653 4.667253 27 C 4.409641 4.486984 5.192895 11.526332 4.793365 28 C 5.493261 5.065065 6.538875 12.842706 5.642454 29 C 6.183149 5.524645 7.208201 13.923977 6.315780 30 C 5.922260 5.433292 6.683942 13.784517 6.220312 31 C 4.914837 4.879240 5.358007 12.559788 5.444248 32 H 2.098004 2.150684 6.344553 9.601182 1.080948 33 H 3.229866 2.145189 6.157197 12.251861 3.146155 34 H 3.230470 5.010931 1.933013 8.156672 4.366459 35 H 5.091319 6.136740 3.316960 10.938492 6.148906 36 H 6.924955 8.953042 3.344976 7.700965 8.222046 37 H 6.892932 9.094261 4.065646 5.629524 8.089941 38 H 8.066786 10.291218 5.831112 3.485881 9.097261 39 H 6.604206 8.657371 4.894090 3.488859 7.457290 40 H 5.119145 7.208092 2.530721 5.641237 6.205993 41 H 4.201993 4.550507 4.944997 10.729442 4.595765 42 H 7.129328 6.249626 8.280944 14.926804 7.140268 43 H 6.715132 6.103007 7.438729 14.689732 6.986869 44 H 3.263699 3.958504 4.077594 10.951238 4.120688 45 H 2.520375 4.181391 2.755487 9.195447 3.746159 46 H 5.635923 6.957635 3.005710 9.656284 6.662364 47 H 6.638057 7.923503 3.472893 10.549286 7.743679 48 H 6.092835 6.951969 4.187347 11.338542 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976453 2.526699 1.506845 2.481719 17 C 7.236349 4.808040 4.826090 3.916754 4.665897 18 C 6.680747 4.390957 4.277090 3.673236 4.351179 19 C 10.349751 8.951809 8.927772 8.921265 9.276831 20 C 7.383735 5.363033 5.287828 4.937675 5.488938 21 C 8.362302 6.396939 6.525170 6.143801 6.775064 22 C 9.233761 7.471599 7.589848 7.341023 7.892039 23 C 9.233188 7.660963 7.624627 7.539663 7.941806 24 C 8.356033 6.823506 6.599955 6.600224 6.884448 25 C 7.388627 5.631520 5.348157 5.240417 5.573913 26 C 3.311830 2.515273 1.525467 2.537207 2.998824 27 C 3.728507 3.582608 2.535950 3.621158 3.663564 28 C 4.389206 4.717837 3.805916 4.764107 4.653950 29 C 4.697242 5.075127 4.347948 5.118542 5.094460 30 C 4.367896 4.385602 3.844191 4.417132 4.637188 31 C 3.678106 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222116 6.633790 7.634829 33 H 1.080397 2.862560 3.591021 4.876495 5.919300 34 H 4.378170 2.658181 1.930824 2.489939 3.086001 35 H 4.917049 2.740301 2.164063 1.091867 2.153751 36 H 8.159785 5.769115 5.885546 4.952576 5.662550 37 H 8.604633 6.548555 6.813265 6.306128 7.047892 38 H 10.066960 8.330093 8.549218 8.270340 8.869596 39 H 8.604176 7.280092 6.942023 7.076630 7.227366 40 H 6.845678 5.148798 4.635739 4.618394 4.802849 41 H 4.016016 3.827848 2.732284 3.865169 3.817034 42 H 5.527471 6.121990 5.430737 6.168616 6.057670 43 H 5.013227 5.061997 4.689608 5.088483 5.348191 44 H 2.725997 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069626 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295907 6.771167 27 C 4.878296 7.245452 6.566109 10.540950 7.384107 28 C 6.127901 8.532494 7.914710 11.877405 8.761555 29 C 6.575929 8.988852 8.556218 12.919438 9.553525 30 C 5.869397 8.216844 7.963502 12.729697 9.095427 31 C 4.530376 6.859200 6.612005 11.484812 7.766190 32 H 6.772563 7.962734 7.060503 8.854794 7.138083 33 H 5.741494 7.651105 7.229806 11.268223 8.081978 34 H 2.451170 4.201302 3.186770 7.100562 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296225 9.786974 6.927986 42 H 7.639254 10.054215 9.631883 13.937846 10.623509 43 H 6.509481 8.771562 8.658743 13.616882 9.865588 44 H 3.391316 5.163534 5.013866 9.864998 6.126691 45 H 2.566226 3.952372 3.545706 8.111436 4.479855 46 H 2.769555 4.794068 4.199601 8.596585 5.102675 47 H 2.685485 4.465469 4.391186 9.443554 5.585746 48 H 3.436835 5.699225 5.407532 10.257523 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075601 9.032092 7.931291 6.723574 27 C 8.708505 9.616680 9.375175 8.161162 7.077487 28 C 10.088633 10.998333 10.734667 9.499881 8.439007 29 C 10.842946 11.851620 11.714369 10.535078 9.393698 30 C 10.318476 11.425880 11.450525 10.366115 9.137300 31 C 8.964458 10.094442 10.178188 9.144780 7.885513 32 H 7.904243 8.342065 8.066676 7.310023 6.814873 33 H 9.087716 10.044241 10.101189 9.207075 8.159284 34 H 5.113547 6.002993 5.845742 4.732419 3.546450 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246079 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065234 8.692095 7.425250 6.442466 42 H 11.919792 12.917800 12.752302 11.552658 10.432631 43 H 11.041169 12.200673 12.309052 11.271457 10.010174 44 H 7.081480 8.234124 8.545214 7.775763 6.546547 45 H 5.411425 6.506040 6.802091 6.089262 4.906370 46 H 6.455910 7.444835 7.324663 6.170925 4.939790 47 H 6.780478 7.938250 8.093234 7.130935 5.817641 48 H 7.837401 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628039 6.451507 7.214088 7.222848 33 H 3.154588 3.663411 4.068308 4.068395 3.605796 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308901 8.320946 9.602676 10.028797 9.212818 37 H 8.334132 9.147351 10.513021 11.153255 10.504692 38 H 10.051036 10.637754 12.021089 12.844290 12.372095 39 H 8.156037 8.202207 9.488763 10.616709 10.588981 40 H 5.909359 6.146836 7.486502 8.491043 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968195 4.034063 45 H 3.460707 4.489027 5.708187 6.127789 5.421316 46 H 3.319653 3.649656 4.729934 5.436236 5.220044 47 H 4.008904 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194831 3.928989 4.239610 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996796 4.958496 0.000000 35 H 2.825994 7.126516 4.790433 3.490808 0.000000 36 H 7.857976 8.771458 8.579798 5.241507 5.210259 37 H 9.129046 8.364954 9.264304 5.641469 6.806734 38 H 11.025366 9.094129 10.880909 7.025239 8.932640 39 H 9.443116 7.358003 9.480488 5.016872 8.082115 40 H 7.133602 6.455994 7.577519 2.762995 5.631867 41 H 3.363282 5.287716 4.219930 3.180650 4.520109 42 H 3.383830 7.994874 4.832792 6.932984 6.050646 43 H 2.132291 8.009846 4.112016 6.554897 4.560612 44 H 2.795306 5.157570 2.687340 3.642211 2.566843 45 H 4.096930 4.596040 3.788580 2.556629 3.026867 46 H 4.243606 7.405491 6.247127 2.661315 3.059937 47 H 4.431359 8.590074 6.841758 3.892256 2.515895 48 H 3.072645 7.889571 5.747168 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108620 7.363615 5.465901 42 H 11.090127 12.235559 13.915621 11.593425 9.509793 43 H 9.718461 11.143418 13.114943 11.547307 9.242501 44 H 6.059222 7.091798 9.038686 8.290288 6.108935 45 H 4.860863 5.513450 7.322382 6.659470 4.598405 46 H 5.801911 6.886821 8.469249 6.397747 4.060304 47 H 5.352692 6.962112 8.866995 7.550234 5.159923 48 H 6.692473 8.111261 9.929698 8.104845 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967131 4.508143 0.000000 45 H 4.571877 7.185465 6.066509 1.770685 0.000000 46 H 3.490947 6.390439 6.053682 4.763553 4.408175 47 H 4.893986 6.873572 5.987126 4.914532 4.827104 48 H 3.557200 5.135108 4.549720 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779668633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000006 0.000008 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000195 -0.000000078 2 9 0.000000261 0.000000712 0.000000378 3 9 0.000000073 0.000000643 0.000000129 4 8 -0.000000034 0.000000078 -0.000000017 5 7 0.000000362 -0.000000193 0.000000538 6 7 0.000000113 -0.000000168 0.000000244 7 7 0.000000705 -0.000000116 0.000000645 8 7 -0.000000163 -0.000000035 -0.000000169 9 7 -0.000000493 -0.000001443 -0.000000726 10 6 0.000000384 -0.000000352 0.000000503 11 6 0.000000345 -0.000000050 0.000000689 12 6 0.000000320 0.000000188 0.000000320 13 6 0.000000067 0.000000264 0.000000091 14 6 -0.000000044 0.000000392 -0.000000030 15 6 -0.000000174 0.000000527 -0.000000213 16 6 0.000000015 0.000000117 -0.000000040 17 6 -0.000000164 -0.000000123 -0.000000179 18 6 -0.000000123 -0.000000198 -0.000000337 19 6 -0.000000386 -0.000001291 -0.000000577 20 6 -0.000000235 -0.000000504 -0.000000318 21 6 -0.000000250 -0.000000689 -0.000000344 22 6 -0.000000321 -0.000000930 -0.000000429 23 6 -0.000000357 -0.000000991 -0.000000550 24 6 -0.000000346 -0.000000806 -0.000000520 25 6 -0.000000318 -0.000000538 -0.000000440 26 6 0.000000121 0.000000463 0.000000199 27 6 0.000000056 0.000000468 0.000000136 28 6 0.000000137 0.000000651 0.000000182 29 6 0.000000204 0.000000876 0.000000326 30 6 0.000000252 0.000000889 0.000000387 31 6 0.000000228 0.000000669 0.000000322 32 1 0.000000402 -0.000000537 0.000000507 33 1 0.000000445 0.000000276 0.000000588 34 1 -0.000000064 -0.000000056 -0.000000096 35 1 0.000000044 0.000000511 0.000000083 36 1 -0.000000170 -0.000000190 -0.000000223 37 1 -0.000000185 -0.000000654 -0.000000275 38 1 -0.000000301 -0.000001095 -0.000000436 39 1 -0.000000403 -0.000000840 -0.000000586 40 1 -0.000000299 -0.000000397 -0.000000410 41 1 0.000000006 0.000000292 0.000000014 42 1 0.000000246 0.000001024 0.000000370 43 1 0.000000335 0.000001051 0.000000487 44 1 0.000000299 0.000000248 0.000000422 45 1 0.000000190 -0.000000034 0.000000233 46 1 -0.000000258 0.000000393 -0.000000321 47 1 -0.000000258 0.000000603 -0.000000311 48 1 -0.000000153 0.000000702 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000033 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 119 DE= -6.14D-11 DEPred=-4.36D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00282 0.00341 0.00369 0.00572 0.00814 Eigenvalues --- 0.00852 0.01024 0.01252 0.01660 0.01699 Eigenvalues --- 0.01832 0.01947 0.02031 0.02111 0.02127 Eigenvalues --- 0.02177 0.02192 0.02209 0.02223 0.02231 Eigenvalues --- 0.02237 0.02248 0.02260 0.02264 0.02278 Eigenvalues --- 0.02288 0.02307 0.02347 0.02381 0.02443 Eigenvalues --- 0.02521 0.02724 0.03332 0.03405 0.04411 Eigenvalues --- 0.04917 0.05090 0.05153 0.05550 0.05576 Eigenvalues --- 0.05616 0.06055 0.06630 0.06992 0.07292 Eigenvalues --- 0.07362 0.08469 0.08653 0.09577 0.12538 Eigenvalues --- 0.14958 0.15677 0.15858 0.15894 0.15972 Eigenvalues --- 0.15991 0.15999 0.16002 0.16004 0.16016 Eigenvalues --- 0.16048 0.16067 0.16187 0.17401 0.18117 Eigenvalues --- 0.19104 0.19205 0.20662 0.21944 0.22181 Eigenvalues --- 0.22731 0.22965 0.23192 0.23559 0.23829 Eigenvalues --- 0.24022 0.24169 0.24759 0.24857 0.25002 Eigenvalues --- 0.25040 0.25114 0.25762 0.26121 0.26686 Eigenvalues --- 0.28144 0.29303 0.29609 0.30093 0.30959 Eigenvalues --- 0.33087 0.33720 0.34327 0.34530 0.34708 Eigenvalues --- 0.34732 0.34964 0.35121 0.35461 0.35481 Eigenvalues --- 0.35533 0.35572 0.35593 0.35624 0.35645 Eigenvalues --- 0.35981 0.36068 0.36241 0.36503 0.37129 Eigenvalues --- 0.38606 0.40603 0.40682 0.42729 0.43040 Eigenvalues --- 0.43455 0.43962 0.45948 0.46147 0.46591 Eigenvalues --- 0.47250 0.47344 0.47724 0.47857 0.48163 Eigenvalues --- 0.48569 0.49425 0.50699 0.51670 0.52090 Eigenvalues --- 0.52500 0.53876 0.54239 0.56508 0.60506 Eigenvalues --- 0.65506 0.67278 1.29829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.50579091D-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= 2.82298113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 -0.00000 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-3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.945796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976563 7.926999 6.670885 2 9 0 -1.997752 10.815103 2.821754 3 9 0 2.359730 9.388031 -0.061921 4 8 0 1.085620 8.421230 4.461228 5 7 0 1.126786 11.192973 5.092107 6 7 0 2.133686 10.914633 5.950882 7 7 0 2.715851 12.606071 4.574906 8 7 0 -0.490486 7.381940 6.489620 9 7 0 3.766039 4.254108 11.994216 10 6 0 3.058721 11.785197 5.601511 11 6 0 1.495611 12.200611 4.282501 12 6 0 -0.102803 10.427993 5.112371 13 6 0 -0.055576 9.191725 4.175584 14 6 0 -1.349488 8.336418 4.371342 15 6 0 -1.363232 7.113836 3.443053 16 6 0 -1.475578 7.878472 5.801367 17 6 0 -2.192681 7.231294 8.033130 18 6 0 -0.873239 7.015042 7.765428 19 6 0 2.984009 4.723230 11.281817 20 6 0 0.122012 6.432876 8.683170 21 6 0 -0.114165 6.374091 10.060767 22 6 0 0.817826 5.812364 10.915235 23 6 0 2.013702 5.303883 10.399544 24 6 0 2.264857 5.364944 9.026428 25 6 0 1.323793 5.925840 8.179840 26 6 0 0.065310 9.651160 2.725979 27 6 0 1.174690 9.300931 1.960734 28 6 0 1.276520 9.742005 0.653127 29 6 0 0.310455 10.530606 0.055139 30 6 0 -0.801525 10.887491 0.807240 31 6 0 -0.900506 10.445498 2.113008 32 1 0 4.012353 11.835255 6.107998 33 1 0 0.851244 12.602836 3.514215 34 1 0 0.925568 7.985646 5.320490 35 1 0 -2.207851 8.969401 4.137419 36 1 0 -2.742840 7.006182 8.933913 37 1 0 -1.027361 6.785447 10.475275 38 1 0 0.628381 5.772760 11.981483 39 1 0 3.192752 4.971158 8.628310 40 1 0 1.513394 5.968283 7.114590 41 1 0 1.952432 8.686499 2.392883 42 1 0 0.429435 10.854615 -0.971499 43 1 0 -1.592425 11.502736 0.395405 44 1 0 -0.928556 11.082710 4.834571 45 1 0 -0.245204 10.104484 6.142787 46 1 0 -0.478109 6.499647 3.616342 47 1 0 -2.251532 6.506145 3.627329 48 1 0 -1.372664 7.422610 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910705 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797597 0.000000 5 N 5.476915 3.880724 5.598390 2.842932 0.000000 6 N 5.963137 5.183640 6.207690 3.087810 1.352337 7 N 7.660968 5.338461 5.655332 4.492602 2.188487 8 N 2.551573 5.245160 7.420972 2.771030 4.369506 9 N 9.342947 12.664991 13.178972 9.016400 10.136697 10 C 7.242507 5.851158 6.189463 4.063207 2.083890 11 C 6.630873 4.031997 5.247029 3.805753 1.344183 12 C 4.116119 2.997935 5.823993 2.421454 1.448272 13 C 4.044530 2.870585 4.881464 1.406266 2.498596 14 C 2.846558 2.994219 5.875203 2.438242 3.848550 15 C 3.699049 3.806311 5.596182 2.956828 5.055583 16 C 1.735330 4.215988 7.167043 2.941138 4.273320 17 C 1.718774 6.327726 9.534454 4.992163 5.946711 18 C 2.540405 6.336001 8.794917 4.090505 5.348070 19 C 8.188605 11.554286 12.281307 7.987460 9.144363 20 C 3.985330 7.619285 9.498260 4.765175 6.046803 21 C 4.700653 8.699069 10.847710 6.081538 7.032010 22 C 6.073184 9.922666 11.647353 6.966499 7.934433 23 C 6.759170 10.192557 11.235758 6.770730 7.977274 24 C 6.291676 9.293656 9.939433 5.618944 7.123202 25 C 4.977413 7.977885 8.999253 4.484615 6.108649 26 C 5.271433 2.370688 3.620220 2.358993 3.017031 27 C 6.426983 3.619180 2.345856 2.652221 3.658908 28 C 7.589228 4.071283 1.345338 4.035161 4.672502 29 C 7.832710 3.614266 2.349193 4.946106 5.145499 30 C 6.919367 2.344028 3.605184 4.795350 4.708692 31 C 5.605987 1.357526 4.059273 3.681915 3.680171 32 H 8.027220 6.925422 6.840173 4.788861 3.125869 33 H 6.817633 3.433987 5.039767 4.293902 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221738 35 H 2.845342 2.276342 6.218722 3.354444 4.120133 36 H 2.454348 7.240271 10.612938 6.055112 6.874787 37 H 4.424467 8.703802 11.370063 6.580975 7.283209 38 H 6.770436 10.780650 12.692964 7.986094 8.780126 39 H 7.115402 9.736998 9.783804 5.805822 7.448753 40 H 4.918653 7.365341 7.994578 3.638718 5.615807 41 H 6.570626 4.507643 2.585363 2.258269 3.774905 42 H 8.864411 4.503506 2.589255 5.988862 6.112945 43 H 7.354141 2.554271 4.505625 5.761816 5.435906 44 H 4.186275 2.294826 6.136807 3.358537 2.074346 45 H 3.532797 3.821736 6.767377 2.726184 2.042325 46 H 4.196408 4.643689 5.470440 2.617549 5.175024 47 H 3.436238 4.390954 6.571116 3.936943 5.960281 48 H 4.593219 3.475720 4.882341 3.362096 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421703 0.000000 9 N 9.140517 11.220711 7.629018 0.000000 10 C 1.317434 1.358422 5.724882 9.903751 0.000000 11 C 2.200994 1.318668 5.659995 11.303641 2.087024 12 C 2.437581 3.602458 3.365346 10.022205 3.475125 13 C 3.303477 4.415657 2.969719 10.005789 4.296302 14 C 4.612443 5.899013 2.477098 10.046993 5.730593 15 C 5.741402 6.934310 3.180430 10.373517 6.784852 16 C 4.718836 6.436030 1.300248 8.886054 5.988515 17 C 6.051462 8.058612 2.302734 7.749851 7.363968 18 C 5.247950 7.370251 1.381593 6.857719 6.549597 19 C 8.214340 10.353442 6.488914 1.157220 9.063269 20 C 5.621243 7.855837 2.467293 5.384142 6.838730 21 C 6.523842 8.771616 3.729673 4.825820 7.696249 22 C 7.239436 9.484552 4.874558 3.504900 8.302530 23 C 7.161390 9.367037 5.086923 2.591465 8.131459 24 C 6.346277 8.511954 4.253890 3.506461 7.319831 25 C 5.523788 7.717439 2.875531 4.827910 6.632482 26 C 4.034171 4.378972 4.429815 11.345650 4.667259 27 C 4.409647 4.486984 5.192894 11.526329 4.793371 28 C 5.493269 5.065068 6.538874 12.842703 5.642462 29 C 6.183157 5.524652 7.208200 13.923974 6.315790 30 C 5.922267 5.433301 6.683942 13.784514 6.220322 31 C 4.914843 4.879248 5.358007 12.559786 5.444256 32 H 2.098004 2.150684 6.344541 9.601148 1.080948 33 H 3.229865 2.145189 6.157193 12.251845 3.146155 34 H 3.230466 5.010922 1.933012 8.156670 4.366452 35 H 5.091317 6.136742 3.316960 10.938492 6.148907 36 H 6.924953 8.953045 3.344976 7.700966 8.222044 37 H 6.892933 9.094265 4.065647 5.629524 8.089941 38 H 8.066780 10.291212 5.831113 3.485881 9.097252 39 H 6.604175 8.657333 4.894089 3.488859 7.457252 40 H 5.119116 7.208060 2.530721 5.641237 6.205959 41 H 4.201998 4.550504 4.944995 10.729439 4.595769 42 H 7.129336 6.249633 8.280943 14.926801 7.140279 43 H 6.715139 6.103018 7.438729 14.689730 6.986880 44 H 3.263698 3.958505 4.077596 10.951235 4.120687 45 H 2.520373 4.181391 2.755486 9.195444 3.746157 46 H 5.635925 6.957632 3.005715 9.656294 6.662364 47 H 6.638056 7.923502 3.472897 10.549295 7.743679 48 H 6.092838 6.951970 4.187350 11.338549 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919049 2.562067 1.535127 0.000000 16 C 5.460384 2.976455 2.526699 1.506846 2.481719 17 C 7.236354 4.808046 4.826092 3.916754 4.665896 18 C 6.680745 4.390958 4.277090 3.673237 4.351181 19 C 10.349733 8.951804 8.927770 8.921266 9.276838 20 C 7.383727 5.363032 5.287827 4.937676 5.488942 21 C 8.362300 6.396942 6.525172 6.143802 6.775066 22 C 9.233756 7.471601 7.589849 7.341024 7.892043 23 C 9.233173 7.660959 7.624625 7.539664 7.941812 24 C 8.356011 6.823498 6.599951 6.600225 6.884456 25 C 7.388607 5.631512 5.348152 5.240418 5.573921 26 C 3.311830 2.515273 1.525467 2.537207 2.998823 27 C 3.728503 3.582608 2.535950 3.621159 3.663564 28 C 4.389203 4.717836 3.805916 4.764107 4.653950 29 C 4.697243 5.075126 4.347948 5.118543 5.094459 30 C 4.367901 4.385602 3.844191 4.417132 4.637186 31 C 3.678111 3.103678 2.557357 3.122479 3.617058 32 H 3.130481 4.461633 5.222118 6.633790 7.634831 33 H 1.080397 2.862560 3.591017 4.876495 5.919298 34 H 4.378162 2.658180 1.930824 2.489940 3.086005 35 H 4.917051 2.740301 2.164063 1.091867 2.153751 36 H 8.159791 5.769122 5.885548 4.952576 5.662548 37 H 8.604640 6.548564 6.813270 6.306130 7.047893 38 H 10.066959 8.330097 8.549220 8.270341 8.869599 39 H 8.604146 7.280080 6.942016 7.076630 7.227375 40 H 6.845652 5.148785 4.635731 4.618394 4.802859 41 H 4.016008 3.827847 2.732284 3.865169 3.817035 42 H 5.527472 6.121990 5.430737 6.168617 6.057669 43 H 5.013234 5.061997 4.689609 5.088483 5.348189 44 H 2.725999 1.089814 2.184532 2.816715 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181211 46 H 6.069623 4.220292 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254608 5.764203 10.295905 6.771166 27 C 4.878296 7.245452 6.566108 10.540947 7.384106 28 C 6.127901 8.532495 7.914709 11.877402 8.761554 29 C 6.575930 8.988853 8.556218 12.919435 9.553524 30 C 5.869399 8.216847 7.963503 12.729695 9.095427 31 C 4.530377 6.859202 6.612006 11.484810 7.766190 32 H 6.772558 7.962728 7.060491 8.854762 7.138065 33 H 5.741496 7.651112 7.229805 11.268208 8.081972 34 H 2.451169 4.201302 3.186769 7.100561 3.790042 35 H 2.120158 4.265888 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820894 2.742412 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673227 3.401334 40 H 3.782503 4.021679 2.686133 4.591149 2.147611 41 H 4.901216 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054217 9.631883 13.937844 10.623508 43 H 6.509482 8.771565 8.658745 13.616880 9.865588 44 H 3.391322 5.163545 5.013871 9.864996 6.126693 45 H 2.566226 3.952377 3.545708 8.111433 4.479855 46 H 2.769555 4.794067 4.199604 8.596594 5.102681 47 H 2.685484 4.465466 4.391188 9.443562 5.585750 48 H 3.436835 5.699223 5.407534 10.257530 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075602 9.032090 7.931287 6.723570 27 C 8.708506 9.616680 9.375172 8.161157 7.077482 28 C 10.088634 10.998334 10.734665 9.499876 8.439003 29 C 10.842947 11.851621 11.714367 10.535073 9.393694 30 C 10.318479 11.425881 11.450523 10.366112 9.137296 31 C 8.964461 10.094443 10.178187 9.144776 7.885510 32 H 7.904230 8.342047 8.066648 7.309987 6.814842 33 H 9.087718 10.044238 10.101177 9.207055 8.159266 34 H 5.113549 6.002994 5.845740 4.732415 3.546444 35 H 6.797441 8.066002 8.394745 7.543184 6.170651 36 H 2.929039 4.246078 5.260284 5.270603 4.274725 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271306 9.065234 8.692092 7.425244 6.442460 42 H 11.919794 12.917801 12.752300 11.552654 10.432627 43 H 11.041172 12.200675 12.309051 11.271454 10.010171 44 H 7.081486 8.234128 8.545212 7.775757 6.546542 45 H 5.411430 6.506042 6.802089 6.089255 4.906363 46 H 6.455914 7.444840 7.324671 6.170935 4.939800 47 H 6.780479 7.938253 8.093241 7.130945 5.817651 48 H 7.837404 8.942078 8.944603 7.837225 6.554293 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628048 6.451519 7.214100 7.222860 33 H 3.154583 3.663399 4.068297 4.068389 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761199 4.036019 4.987790 5.044228 4.092300 36 H 7.308903 8.320946 9.602677 10.028799 9.212821 37 H 8.334136 9.147355 10.513025 11.153259 10.504697 38 H 10.051039 10.637756 12.021091 12.844292 12.372097 39 H 8.156030 8.202200 9.488755 10.616702 10.588974 40 H 5.909352 6.146828 7.486494 8.491036 8.327071 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982125 4.913688 4.968193 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319652 3.649654 4.729932 5.436233 5.220041 47 H 4.008903 4.725183 5.635939 5.959916 5.408475 48 H 2.672601 3.194833 3.928990 4.239609 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996790 4.958487 0.000000 35 H 2.825996 7.126516 4.790437 3.490808 0.000000 36 H 7.857979 8.771453 8.579808 5.241507 5.210259 37 H 9.129051 8.364950 9.264314 5.641473 6.806734 38 H 11.025369 9.094116 10.880911 7.025241 8.932640 39 H 9.443110 7.357958 9.480460 5.016865 8.082113 40 H 7.133596 6.455958 7.577495 2.762985 5.631866 41 H 3.363282 5.287723 4.219916 3.180649 4.520110 42 H 3.383830 7.994887 4.832787 6.932983 6.050649 43 H 2.132291 8.009858 4.112021 6.554897 4.560615 44 H 2.795305 5.157569 2.687342 3.642211 2.566845 45 H 4.096929 4.596038 3.788581 2.556629 3.026863 46 H 4.243604 7.405492 6.247121 2.661319 3.059937 47 H 4.431358 8.590074 6.841757 3.892258 2.515895 48 H 3.072642 7.889575 5.747164 3.761497 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282195 4.950987 4.296781 0.000000 40 H 4.743701 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821464 10.108621 7.363607 5.465891 42 H 11.090129 12.235564 13.915623 11.593417 9.509787 43 H 9.718466 11.143424 13.114946 11.547301 9.242496 44 H 6.059234 7.091810 9.038693 8.290278 6.108925 45 H 4.860869 5.513459 7.322387 6.659459 4.598394 46 H 5.801909 6.886822 8.469254 6.397759 4.060317 47 H 5.352687 6.962110 8.866997 7.550247 5.159937 48 H 6.692471 8.111261 9.929701 8.104855 5.718846 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490946 6.390436 6.053679 4.763555 4.408176 47 H 4.893987 6.873572 5.987125 4.914534 4.827103 48 H 3.557203 5.135108 4.549717 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780673788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 -0.000003 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3491 3349. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1719 1452. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000243 -0.000000056 2 9 0.000000340 0.000000660 0.000000357 3 9 0.000000159 0.000000622 0.000000056 4 8 0.000000048 -0.000000019 0.000000068 5 7 0.000000214 0.000000250 0.000000245 6 7 0.000000516 -0.000000347 0.000000514 7 7 0.000000361 -0.000000115 0.000000668 8 7 -0.000000203 -0.000000075 -0.000000246 9 7 -0.000000496 -0.000001477 -0.000000726 10 6 0.000000396 -0.000000483 0.000000518 11 6 0.000000439 -0.000000012 0.000000590 12 6 0.000000178 -0.000000162 0.000000244 13 6 0.000000017 0.000000465 0.000000071 14 6 -0.000000006 0.000000283 0.000000050 15 6 -0.000000172 0.000000624 -0.000000162 16 6 -0.000000076 0.000000181 -0.000000134 17 6 -0.000000246 -0.000000052 -0.000000229 18 6 -0.000000145 -0.000000240 -0.000000213 19 6 -0.000000501 -0.000001196 -0.000000688 20 6 -0.000000237 -0.000000490 -0.000000243 21 6 -0.000000230 -0.000000650 -0.000000380 22 6 -0.000000102 -0.000000997 -0.000000509 23 6 -0.000000416 -0.000000985 -0.000000460 24 6 -0.000000435 -0.000000812 -0.000000447 25 6 -0.000000199 -0.000000641 -0.000000424 26 6 0.000000056 0.000000488 0.000000194 27 6 0.000000193 0.000000434 0.000000028 28 6 -0.000000028 0.000000673 0.000000394 29 6 0.000000236 0.000000896 0.000000224 30 6 0.000000328 0.000000861 0.000000357 31 6 0.000000119 0.000000723 0.000000431 32 1 0.000000418 -0.000000527 0.000000498 33 1 0.000000497 0.000000271 0.000000679 34 1 -0.000000036 -0.000000071 -0.000000103 35 1 0.000000010 0.000000542 0.000000064 36 1 -0.000000124 -0.000000195 -0.000000212 37 1 -0.000000181 -0.000000598 -0.000000261 38 1 -0.000000293 -0.000001052 -0.000000447 39 1 -0.000000435 -0.000000887 -0.000000592 40 1 -0.000000318 -0.000000418 -0.000000442 41 1 -0.000000014 0.000000325 0.000000000 42 1 0.000000229 0.000001020 0.000000394 43 1 0.000000310 0.000001043 0.000000492 44 1 0.000000285 0.000000276 0.000000373 45 1 0.000000201 -0.000000019 0.000000300 46 1 -0.000000253 0.000000384 -0.000000334 47 1 -0.000000255 0.000000586 -0.000000315 48 1 -0.000000138 0.000000671 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000064 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 120 DE= 4.73D-11 DEPred=-2.95D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00282 0.00311 0.00367 0.00611 0.00823 Eigenvalues --- 0.00892 0.01047 0.01240 0.01658 0.01702 Eigenvalues --- 0.01834 0.01944 0.02027 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02225 0.02231 Eigenvalues --- 0.02238 0.02248 0.02260 0.02264 0.02279 Eigenvalues --- 0.02289 0.02307 0.02346 0.02374 0.02444 Eigenvalues --- 0.02521 0.02729 0.03333 0.03400 0.04425 Eigenvalues --- 0.04917 0.05073 0.05162 0.05553 0.05569 Eigenvalues --- 0.05616 0.06071 0.06631 0.06988 0.07283 Eigenvalues --- 0.07410 0.08469 0.08654 0.09579 0.12537 Eigenvalues --- 0.14959 0.15690 0.15860 0.15908 0.15970 Eigenvalues --- 0.15990 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16048 0.16076 0.16193 0.17402 0.18115 Eigenvalues --- 0.19137 0.19212 0.20851 0.21954 0.22215 Eigenvalues --- 0.22819 0.22966 0.23217 0.23553 0.23801 Eigenvalues --- 0.24028 0.24171 0.24761 0.24855 0.25001 Eigenvalues --- 0.25053 0.25112 0.25763 0.26126 0.26698 Eigenvalues --- 0.28112 0.29303 0.29613 0.30103 0.30935 Eigenvalues --- 0.33089 0.33720 0.34341 0.34528 0.34708 Eigenvalues --- 0.34733 0.34967 0.35121 0.35461 0.35480 Eigenvalues --- 0.35533 0.35572 0.35593 0.35623 0.35646 Eigenvalues --- 0.35980 0.36064 0.36245 0.36507 0.37117 Eigenvalues --- 0.38606 0.40569 0.40664 0.42726 0.43007 Eigenvalues --- 0.43465 0.43982 0.45952 0.46146 0.46626 Eigenvalues --- 0.47253 0.47352 0.47726 0.47857 0.48159 Eigenvalues --- 0.48571 0.49430 0.50701 0.51790 0.52085 Eigenvalues --- 0.52514 0.53900 0.54255 0.56573 0.60553 Eigenvalues --- 0.65504 0.67280 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.11047969D-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= 2.82055096D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 -0.00000 0.00000 0.00001 0.00001 1.25575 D6 -0.85315 0.00000 0.00000 0.00001 0.00001 -0.85314 D7 -2.95111 -0.00000 0.00000 0.00001 0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11651 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 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3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.762992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927018 6.670891 2 9 0 -1.997756 10.815092 2.821748 3 9 0 2.359741 9.388040 -0.061915 4 8 0 1.085625 8.421240 4.461235 5 7 0 1.126771 11.192985 5.092109 6 7 0 2.133670 10.914653 5.950889 7 7 0 2.715833 12.606087 4.574906 8 7 0 -0.490484 7.381936 6.489619 9 7 0 3.766030 4.254075 11.994205 10 6 0 3.058703 11.785218 5.601516 11 6 0 1.495596 12.200620 4.282499 12 6 0 -0.102813 10.427998 5.112370 13 6 0 -0.055575 9.191729 4.175586 14 6 0 -1.349482 8.336414 4.371341 15 6 0 -1.363214 7.113828 3.443057 16 6 0 -1.475575 7.878474 5.801367 17 6 0 -2.192674 7.231313 8.033136 18 6 0 -0.873235 7.015048 7.765430 19 6 0 2.984003 4.723204 11.281809 20 6 0 0.122013 6.432875 8.683170 21 6 0 -0.114147 6.374121 10.060770 22 6 0 0.817842 5.812387 10.915237 23 6 0 2.013698 5.303866 10.399539 24 6 0 2.264836 5.364895 9.026418 25 6 0 1.323776 5.925800 8.179833 26 6 0 0.065313 9.651162 2.725980 27 6 0 1.174697 9.300937 1.960738 28 6 0 1.276527 9.742009 0.653130 29 6 0 0.310459 10.530604 0.055139 30 6 0 -0.801524 10.887483 0.807237 31 6 0 -0.900507 10.445492 2.113006 32 1 0 4.012333 11.835283 6.108005 33 1 0 0.851230 12.602840 3.514209 34 1 0 0.925571 7.985652 5.320494 35 1 0 -2.207848 8.969390 4.137412 36 1 0 -2.742831 7.006208 8.933923 37 1 0 -1.027326 6.785509 10.475283 38 1 0 0.628411 5.772808 11.981487 39 1 0 3.192716 4.971078 8.628295 40 1 0 1.513362 5.968219 7.114579 41 1 0 1.952442 8.686511 2.392890 42 1 0 0.429439 10.854611 -0.971499 43 1 0 -1.592428 11.502722 0.395399 44 1 0 -0.928569 11.082709 4.834565 45 1 0 -0.245215 10.104490 6.142786 46 1 0 -0.478087 6.499646 3.616353 47 1 0 -2.251510 6.506132 3.627331 48 1 0 -1.372642 7.422597 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797599 0.000000 5 N 5.476895 3.880723 5.598392 2.842932 0.000000 6 N 5.963117 5.183639 6.207694 3.087810 1.352338 7 N 7.660948 5.338460 5.655328 4.492598 2.188486 8 N 2.551573 5.245160 7.420972 2.771032 4.369513 9 N 9.342946 12.664997 13.178970 9.016400 10.136720 10 C 7.242487 5.851157 6.189463 4.063203 2.083890 11 C 6.630854 4.031996 5.247026 3.805750 1.344183 12 C 4.116100 2.997933 5.823994 2.421454 1.448272 13 C 4.044523 2.870584 4.881465 1.406267 2.498596 14 C 2.846560 2.994218 5.875203 2.438242 3.848549 15 C 3.699062 3.806314 5.596182 2.956827 5.055583 16 C 1.735330 4.215985 7.167043 2.941138 4.273317 17 C 1.718774 6.327719 9.534453 4.992159 5.946697 18 C 2.540405 6.335998 8.794916 4.090503 5.348068 19 C 8.188604 11.554291 12.281305 7.987461 9.144384 20 C 3.985330 7.619286 9.498259 4.765174 6.046810 21 C 4.700654 8.699060 10.847699 6.081525 7.031993 22 C 6.073185 9.922661 11.647343 6.966488 7.934425 23 C 6.759169 10.192561 11.235757 6.770731 7.977292 24 C 6.291674 9.293668 9.939441 5.618957 7.123245 25 C 4.977411 7.977896 8.999263 4.484630 6.108690 26 C 5.271428 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658910 28 C 7.589225 4.071283 1.345338 4.035162 4.672503 29 C 7.832707 3.614266 2.349193 4.946107 5.145501 30 C 6.919361 2.344028 3.605184 4.795351 4.708692 31 C 5.605980 1.357526 4.059273 3.681915 3.680170 32 H 8.027200 6.925420 6.840173 4.788858 3.125870 33 H 6.817616 3.433987 5.039762 4.293899 2.133865 34 H 4.129600 4.774443 5.744028 0.976566 3.221744 35 H 2.845341 2.276340 6.218720 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055108 6.874770 37 H 4.424470 8.703785 11.370045 6.580954 7.283169 38 H 6.770438 10.780640 12.692948 7.986078 8.780104 39 H 7.115400 9.737017 9.783821 5.805845 7.448817 40 H 4.918649 7.365360 7.994598 3.638751 5.615872 41 H 6.570626 4.507643 2.585363 2.258271 3.774908 42 H 8.864408 4.503506 2.589255 5.988863 6.112946 43 H 7.354133 2.554271 4.505625 5.761816 5.435905 44 H 4.186254 2.294823 6.136807 3.358537 2.074346 45 H 3.532775 3.821733 6.767378 2.726184 2.042325 46 H 4.196420 4.643691 5.470442 2.617547 5.175023 47 H 3.436258 4.390956 6.571115 3.936941 5.960281 48 H 4.593231 3.475725 4.882339 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421709 0.000000 9 N 9.140545 11.220740 7.629016 0.000000 10 C 1.317434 1.358423 5.724889 9.903782 0.000000 11 C 2.200994 1.318668 5.660001 11.303665 2.087024 12 C 2.437581 3.602458 3.365352 10.022221 3.475125 13 C 3.303477 4.415654 2.969721 10.005793 4.296299 14 C 4.612443 5.899011 2.477097 10.046990 5.730591 15 C 5.741400 6.934307 3.180421 10.373498 6.784849 16 C 4.718833 6.436026 1.300248 8.886052 5.988511 17 C 6.051446 8.058597 2.302734 7.749850 7.363952 18 C 5.247948 7.370249 1.381593 6.857718 6.549595 19 C 8.214366 10.353467 6.488913 1.157220 9.063297 20 C 5.621250 7.855843 2.467293 5.384141 6.838737 21 C 6.523820 8.771595 3.729671 4.825820 7.696226 22 C 7.239424 9.484541 4.874555 3.504900 8.302517 23 C 7.161411 9.367057 5.086922 2.591465 8.131481 24 C 6.346329 8.512004 4.253891 3.506460 7.319885 25 C 5.523837 7.717484 2.875533 4.827909 6.632532 26 C 4.034172 4.378969 4.429816 11.345653 4.667257 27 C 4.409649 4.486980 5.192894 11.526330 4.793369 28 C 5.493271 5.065064 6.538874 12.842703 5.642461 29 C 6.183159 5.524649 7.208200 13.923975 6.315789 30 C 5.922268 5.433299 6.683942 13.784517 6.220321 31 C 4.914843 4.879246 5.358007 12.559789 5.444255 32 H 2.098004 2.150684 6.344548 9.601184 1.080948 33 H 3.229866 2.145189 6.157199 12.251867 3.146155 34 H 3.230472 5.010924 1.933012 8.156671 4.366455 35 H 5.091318 6.136742 3.316961 10.938492 6.148906 36 H 6.924933 8.953026 3.344975 7.700964 8.222024 37 H 6.892885 9.094218 4.065642 5.629524 8.089891 38 H 8.066752 10.291184 5.831109 3.485881 9.097221 39 H 6.604253 8.657409 4.894092 3.488858 7.457335 40 H 5.119196 7.208131 2.530725 5.641237 6.206039 41 H 4.202001 4.550498 4.944996 10.729438 4.595767 42 H 7.129338 6.249630 8.280943 14.926802 7.140279 43 H 6.715140 6.103017 7.438729 14.689733 6.986879 44 H 3.263698 3.958506 4.077603 10.951253 4.120688 45 H 2.520373 4.181392 2.755495 9.195464 3.746157 46 H 5.635922 6.957627 3.005703 9.656269 6.662360 47 H 6.638055 7.923499 3.472886 10.549272 7.743676 48 H 6.092837 6.951966 4.187342 11.338530 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481719 17 C 7.236340 4.808034 4.826087 3.916754 4.665901 18 C 6.680743 4.390957 4.277089 3.673235 4.351177 19 C 10.349755 8.951820 8.927774 8.921263 9.276820 20 C 7.383733 5.363037 5.287828 4.937674 5.488932 21 C 8.362283 6.396930 6.525162 6.143798 6.775062 22 C 9.233746 7.471595 7.589842 7.341020 7.892035 23 C 9.233191 7.660973 7.624628 7.539661 7.941796 24 C 8.356053 6.823528 6.599965 6.600224 6.884434 25 C 7.388647 5.631542 5.348167 5.240418 5.573900 26 C 3.311827 2.515273 1.525467 2.537207 2.998824 27 C 3.728500 3.582608 2.535951 3.621159 3.663565 28 C 4.389200 4.717836 3.805916 4.764107 4.653951 29 C 4.697241 5.075126 4.347948 5.118542 5.094460 30 C 4.367899 4.385601 3.844190 4.417132 4.637188 31 C 3.678108 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222116 6.633788 7.634827 33 H 1.080397 2.862561 3.591015 4.876494 5.919296 34 H 4.378164 2.658184 1.930825 2.489938 3.085998 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159774 5.769108 5.885543 4.952577 5.662555 37 H 8.604599 6.548533 6.813250 6.306124 7.047894 38 H 10.066936 8.330081 8.549208 8.270336 8.869594 39 H 8.604210 7.280124 6.942039 7.076631 7.227349 40 H 6.845715 5.148834 4.635759 4.618396 4.802831 41 H 4.016005 3.827848 2.732285 3.865170 3.817035 42 H 5.527471 6.121990 5.430737 6.168616 6.057671 43 H 5.013233 5.061996 4.689608 5.088482 5.348191 44 H 2.726000 1.089814 2.184531 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069620 4.220290 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792678 24 C 5.541633 4.933510 3.763055 2.452703 2.418695 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764201 10.295907 6.771166 27 C 4.878296 7.245450 6.566107 10.540948 7.384105 28 C 6.127901 8.532493 7.914708 11.877402 8.761553 29 C 6.575929 8.988850 8.556217 12.919436 9.553523 30 C 5.869397 8.216842 7.963501 12.729698 9.095426 31 C 4.530375 6.859197 6.612004 11.484813 7.766190 32 H 6.772555 7.962712 7.060489 8.854794 7.138072 33 H 5.741493 7.651101 7.229805 11.268229 8.081979 34 H 2.451168 4.201298 3.186767 7.100561 3.790041 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631880 2.673226 3.401334 40 H 3.782505 4.021674 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296223 9.786970 6.927984 42 H 7.639253 10.054214 9.631882 13.937844 10.623507 43 H 6.509480 8.771560 8.658742 13.616883 9.865587 44 H 3.391319 5.163532 5.013870 9.865012 6.126699 45 H 2.566223 3.952362 3.545707 8.111451 4.479863 46 H 2.769555 4.794071 4.199598 8.596571 5.102667 47 H 2.685485 4.465475 4.391184 9.443540 5.585740 48 H 3.436835 5.699228 5.407530 10.257512 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075594 9.032092 7.931298 6.723582 27 C 8.708495 9.616671 9.375172 8.161168 7.077493 28 C 10.088624 10.998325 10.734664 9.499886 8.439013 29 C 10.842938 11.851613 11.714368 10.535083 9.393704 30 C 10.318469 11.425874 11.450525 10.366122 9.137307 31 C 8.964451 10.094437 10.178189 9.144787 7.885521 32 H 7.904206 8.342034 8.066673 7.310048 6.814896 33 H 9.087703 10.044230 10.101194 9.207093 8.159302 34 H 5.113537 6.002985 5.845741 4.732427 3.546459 35 H 6.797440 8.066001 8.394746 7.543187 6.170654 36 H 2.929045 4.246081 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271295 9.065224 8.692092 7.425255 6.442472 42 H 11.919784 12.917793 12.752300 11.552663 10.432636 43 H 11.041163 12.200668 12.309053 11.271464 10.010181 44 H 7.081476 8.234124 8.545226 7.775787 6.546570 45 H 5.411417 6.506038 6.802105 6.089290 4.906399 46 H 6.455907 7.444828 7.324650 6.170907 4.939773 47 H 6.780479 7.938247 8.093222 7.130915 5.817622 48 H 7.837399 8.942070 8.944587 7.837204 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628047 6.451518 7.214100 7.222859 33 H 3.154580 3.663395 4.068292 4.068386 3.605793 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308899 8.320944 9.602675 10.028796 9.212817 37 H 8.334117 9.147336 10.513007 11.153242 10.504680 38 H 10.051026 10.637741 12.021077 12.844279 12.372085 39 H 8.156050 8.202219 9.488773 10.616720 10.588992 40 H 5.909375 6.146851 7.486515 8.491056 8.327090 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968191 4.034059 45 H 3.460707 4.489028 5.708188 6.127788 5.421314 46 H 3.319653 3.649656 4.729934 5.436237 5.220044 47 H 4.008904 4.725183 5.635939 5.959917 5.408477 48 H 2.672602 3.194831 3.928989 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482865 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996793 4.958489 0.000000 35 H 2.825994 7.126516 4.790438 3.490808 0.000000 36 H 7.857973 8.771432 8.579793 5.241503 5.210260 37 H 9.129033 8.364897 9.264278 5.641453 6.806731 38 H 11.025357 9.094082 10.880891 7.025227 8.932638 39 H 9.443129 7.358053 9.480518 5.016886 8.082118 40 H 7.133616 6.456043 7.577551 2.763019 5.631870 41 H 3.363282 5.287721 4.219912 3.180650 4.520109 42 H 3.383830 7.994888 4.832783 6.932984 6.050646 43 H 2.132291 8.009857 4.112019 6.554897 4.560611 44 H 2.795303 5.157570 2.687345 3.642215 2.566845 45 H 4.096928 4.596039 3.788582 2.556635 3.026864 46 H 4.243606 7.405487 6.247119 2.661310 3.059937 47 H 4.431360 8.590071 6.841757 3.892252 2.515895 48 H 3.072646 7.889572 5.747164 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743692 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821445 10.108606 7.363626 5.465917 42 H 11.090126 12.235546 13.915609 11.593434 9.509805 43 H 9.718460 11.143407 13.114934 11.547319 9.242513 44 H 6.059219 7.091782 9.038680 8.290320 6.108969 45 H 4.860852 5.513426 7.322372 6.659508 4.598447 46 H 5.801915 6.886821 8.469245 6.397725 4.060280 47 H 5.352699 6.962121 8.866997 7.550207 5.159895 48 H 6.692478 8.111261 9.929694 8.104829 5.718821 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967127 4.508139 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490947 6.390440 6.053683 4.763554 4.408174 47 H 4.893986 6.873572 5.987127 4.914534 4.827102 48 H 3.557200 5.135109 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781565430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000000 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 0.000000190 -0.000000096 2 9 0.000000194 0.000000756 0.000000395 3 9 -0.000000020 0.000000662 0.000000204 4 8 -0.000000085 0.000000175 -0.000000128 5 7 0.000000576 -0.000000167 0.000000556 6 7 0.000000089 -0.000000372 0.000000202 7 7 0.000000451 -0.000000090 0.000000577 8 7 -0.000000118 -0.000000078 -0.000000025 9 7 -0.000000534 -0.000001408 -0.000000738 10 6 0.000000401 -0.000000318 0.000000554 11 6 0.000000382 0.000000122 0.000000560 12 6 0.000000260 0.000000369 0.000000383 13 6 0.000000129 0.000000023 0.000000135 14 6 -0.000000057 0.000000457 -0.000000113 15 6 -0.000000169 0.000000438 -0.000000269 16 6 0.000000030 0.000000129 -0.000000010 17 6 0.000000011 -0.000000184 -0.000000158 18 6 -0.000000127 -0.000000197 -0.000000338 19 6 -0.000000106 -0.000001463 -0.000000347 20 6 -0.000000237 -0.000000501 -0.000000415 21 6 -0.000000263 -0.000000731 -0.000000394 22 6 -0.000000682 -0.000000825 -0.000000333 23 6 -0.000000333 -0.000000984 -0.000000646 24 6 -0.000000255 -0.000000752 -0.000000747 25 6 -0.000000480 -0.000000403 -0.000000421 26 6 0.000000169 0.000000465 0.000000190 27 6 -0.000000027 0.000000473 0.000000212 28 6 0.000000284 0.000000638 -0.000000028 29 6 0.000000170 0.000000858 0.000000431 30 6 0.000000198 0.000000905 0.000000432 31 6 0.000000291 0.000000676 0.000000174 32 1 0.000000425 -0.000000573 0.000000527 33 1 0.000000500 0.000000220 0.000000695 34 1 -0.000000105 -0.000000041 -0.000000068 35 1 0.000000069 0.000000504 0.000000108 36 1 -0.000000209 -0.000000175 -0.000000247 37 1 -0.000000181 -0.000000724 -0.000000281 38 1 -0.000000303 -0.000001154 -0.000000408 39 1 -0.000000347 -0.000000804 -0.000000571 40 1 -0.000000262 -0.000000373 -0.000000366 41 1 0.000000023 0.000000259 0.000000032 42 1 0.000000264 0.000001024 0.000000357 43 1 0.000000366 0.000001049 0.000000488 44 1 0.000000323 0.000000230 0.000000460 45 1 0.000000188 -0.000000066 0.000000237 46 1 -0.000000266 0.000000407 -0.000000308 47 1 -0.000000264 0.000000623 -0.000000303 48 1 -0.000000164 0.000000729 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001463 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000109 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 121 DE= -3.23D-11 DEPred=-1.76D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00283 0.00364 0.00395 0.00692 0.00859 Eigenvalues --- 0.00870 0.01054 0.01257 0.01660 0.01736 Eigenvalues --- 0.01834 0.01959 0.02046 0.02112 0.02128 Eigenvalues --- 0.02177 0.02192 0.02210 0.02224 0.02231 Eigenvalues --- 0.02238 0.02248 0.02261 0.02264 0.02279 Eigenvalues --- 0.02290 0.02307 0.02348 0.02404 0.02484 Eigenvalues --- 0.02525 0.02726 0.03334 0.03404 0.04415 Eigenvalues --- 0.04917 0.05134 0.05160 0.05551 0.05581 Eigenvalues --- 0.05617 0.06088 0.06636 0.07002 0.07284 Eigenvalues --- 0.07462 0.08471 0.08651 0.09577 0.12544 Eigenvalues --- 0.14956 0.15673 0.15856 0.15888 0.15970 Eigenvalues --- 0.15989 0.15999 0.16002 0.16004 0.16016 Eigenvalues --- 0.16047 0.16053 0.16181 0.17403 0.18138 Eigenvalues --- 0.19120 0.19200 0.20794 0.21938 0.22163 Eigenvalues --- 0.22750 0.22967 0.23233 0.23578 0.23838 Eigenvalues --- 0.24052 0.24174 0.24760 0.24866 0.25003 Eigenvalues --- 0.25052 0.25115 0.25762 0.26123 0.26678 Eigenvalues --- 0.28128 0.29308 0.29610 0.30099 0.30952 Eigenvalues --- 0.33088 0.33720 0.34331 0.34528 0.34708 Eigenvalues --- 0.34732 0.34964 0.35120 0.35456 0.35479 Eigenvalues --- 0.35533 0.35572 0.35592 0.35622 0.35646 Eigenvalues --- 0.35982 0.36065 0.36240 0.36501 0.37095 Eigenvalues --- 0.38613 0.40629 0.40686 0.42729 0.43083 Eigenvalues --- 0.43474 0.43947 0.45947 0.46148 0.46593 Eigenvalues --- 0.47253 0.47345 0.47736 0.47852 0.48163 Eigenvalues --- 0.48567 0.49406 0.50698 0.51655 0.52053 Eigenvalues --- 0.52481 0.53859 0.54196 0.56417 0.60447 Eigenvalues --- 0.65329 0.67281 1.29780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.52365771D-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= 2.82750871D-03 Quartic linear search produced a step of -0.20316. Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64039 R40 2.61638 0.00000 0.00000 -0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.711230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927019 6.670889 2 9 0 -1.997753 10.815102 2.821757 3 9 0 2.359728 9.388034 -0.061923 4 8 0 1.085629 8.421243 4.461233 5 7 0 1.126775 11.192988 5.092106 6 7 0 2.133682 10.914651 5.950875 7 7 0 2.715832 12.606091 4.574894 8 7 0 -0.490482 7.381936 6.489620 9 7 0 3.766023 4.254077 11.994215 10 6 0 3.058712 11.785218 5.601496 11 6 0 1.495592 12.200626 4.282497 12 6 0 -0.102808 10.427998 5.112374 13 6 0 -0.055572 9.191731 4.175587 14 6 0 -1.349477 8.336414 4.371342 15 6 0 -1.363203 7.113826 3.443061 16 6 0 -1.475572 7.878475 5.801368 17 6 0 -2.192676 7.231308 8.033133 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.983997 4.723204 11.281817 20 6 0 0.122010 6.432871 8.683171 21 6 0 -0.114156 6.374112 10.060771 22 6 0 0.817831 5.812378 10.915239 23 6 0 2.013692 5.303865 10.399545 24 6 0 2.264837 5.364901 9.026425 25 6 0 1.323777 5.925804 8.179837 26 6 0 0.065313 9.651165 2.725981 27 6 0 1.174692 9.300936 1.960735 28 6 0 1.276519 9.742008 0.653126 29 6 0 0.310452 10.530606 0.055139 30 6 0 -0.801528 10.887489 0.807241 31 6 0 -0.900507 10.445499 2.113010 32 1 0 4.012347 11.835280 6.107976 33 1 0 0.851218 12.602850 3.514216 34 1 0 0.925575 7.985651 5.320491 35 1 0 -2.207845 8.969387 4.137408 36 1 0 -2.742835 7.006201 8.933918 37 1 0 -1.027338 6.785493 10.475281 38 1 0 0.628395 5.772792 11.981488 39 1 0 3.192721 4.971092 8.628305 40 1 0 1.513369 5.968229 7.114585 41 1 0 1.952436 8.686507 2.392884 42 1 0 0.429429 10.854613 -0.971500 43 1 0 -1.592431 11.502731 0.395406 44 1 0 -0.928566 11.082708 4.834575 45 1 0 -0.245204 10.104488 6.142789 46 1 0 -0.478076 6.499645 3.616361 47 1 0 -2.251499 6.506129 3.627332 48 1 0 -1.372627 7.422592 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714427 5.416620 0.000000 4 O 4.650609 4.233874 4.797599 0.000000 5 N 5.476898 3.880716 5.598397 2.842933 0.000000 6 N 5.963127 5.183632 6.207688 3.087804 1.352338 7 N 7.660951 5.338447 5.655331 4.492598 2.188486 8 N 2.551573 5.245161 7.420974 2.771036 4.369518 9 N 9.342946 12.664997 13.178985 9.016407 10.136727 10 C 7.242495 5.851147 6.189457 4.063199 2.083890 11 C 6.630854 4.031984 5.247036 3.805753 1.344183 12 C 4.116101 2.997931 5.823998 2.421453 1.448272 13 C 4.044523 2.870584 4.881465 1.406267 2.498596 14 C 2.846560 2.994222 5.875198 2.438241 3.848550 15 C 3.699062 3.806325 5.596173 2.956821 5.055581 16 C 1.735330 4.215985 7.167041 2.941140 4.273319 17 C 1.718774 6.327718 9.534453 4.992164 5.946705 18 C 2.540405 6.335998 8.794918 4.090509 5.348076 19 C 8.188604 11.554292 12.281318 7.987468 9.144391 20 C 3.985330 7.619286 9.498265 4.765180 6.046818 21 C 4.700653 8.699061 10.847707 6.081534 7.032006 22 C 6.073184 9.922662 11.647354 6.966497 7.934437 23 C 6.759169 10.192561 11.235768 6.770738 7.977299 24 C 6.291675 9.293668 9.939450 5.618962 7.123247 25 C 4.977412 7.977896 8.999270 4.484635 6.108693 26 C 5.271426 2.370688 3.620220 2.358994 3.017030 27 C 6.426978 3.619180 2.345856 2.652223 3.658913 28 C 7.589221 4.071283 1.345338 4.035162 4.672506 29 C 7.832702 3.614266 2.349193 4.946107 5.145500 30 C 6.919357 2.344028 3.605184 4.795351 4.708689 31 C 5.605977 1.357526 4.059273 3.681915 3.680166 32 H 8.027211 6.925410 6.840162 4.788851 3.125870 33 H 6.817611 3.433974 5.039782 4.293906 2.133865 34 H 4.129603 4.774443 5.744028 0.976566 3.221747 35 H 2.845342 2.276344 6.218712 3.354444 4.120139 36 H 2.454349 7.240262 10.612937 6.055113 6.874779 37 H 4.424468 8.703785 11.370053 6.580963 7.283185 38 H 6.770437 10.780641 12.692961 7.986088 8.780119 39 H 7.115401 9.737016 9.783830 5.805848 7.448814 40 H 4.918651 7.365360 7.994602 3.638752 5.615869 41 H 6.570624 4.507643 2.585363 2.258271 3.774913 42 H 8.864403 4.503506 2.589255 5.988863 6.112946 43 H 7.354129 2.554271 4.505625 5.761816 5.435900 44 H 4.186249 2.294822 6.136814 3.358537 2.074346 45 H 3.532780 3.821735 6.767380 2.726181 2.042325 46 H 4.196418 4.643703 5.470439 2.617540 5.175020 47 H 3.436259 4.390967 6.571103 3.936937 5.960281 48 H 4.593232 3.475742 4.882323 3.362085 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433572 6.421716 0.000000 9 N 9.140555 11.220756 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903798 0.000000 11 C 2.200994 1.318668 5.660005 11.303676 2.087024 12 C 2.437581 3.602458 3.365353 10.022220 3.475125 13 C 3.303473 4.415652 2.969724 10.005797 4.296296 14 C 4.612443 5.899010 2.477096 10.046991 5.730590 15 C 5.741394 6.934302 3.180417 10.373493 6.784842 16 C 4.718838 6.436028 1.300248 8.886053 5.988516 17 C 6.051462 8.058608 2.302734 7.749850 7.363968 18 C 5.247961 7.370260 1.381593 6.857718 6.549609 19 C 8.214377 10.353484 6.488914 1.157220 9.063314 20 C 5.621265 7.855858 2.467293 5.384142 6.838754 21 C 6.523842 8.771616 3.729671 4.825820 7.696252 22 C 7.239445 9.484562 4.874556 3.504900 8.302543 23 C 7.161423 9.367074 5.086922 2.591465 8.131499 24 C 6.346332 8.512012 4.253891 3.506461 7.319893 25 C 5.523841 7.717492 2.875533 4.827910 6.632539 26 C 4.034165 4.378963 4.429818 11.345659 4.667248 27 C 4.409643 4.486980 5.192897 11.526340 4.793363 28 C 5.493265 5.065062 6.538876 12.842714 5.642454 29 C 6.183151 5.524643 7.208202 13.923984 6.315779 30 C 5.922260 5.433289 6.683943 13.784523 6.220310 31 C 4.914836 4.879235 5.358009 12.559794 5.444244 32 H 2.098004 2.150684 6.344557 9.601204 1.080948 33 H 3.229866 2.145188 6.157202 12.251876 3.146155 34 H 3.230472 5.010928 1.933017 8.156677 4.366457 35 H 5.091323 6.136743 3.316962 10.938494 6.148909 36 H 6.924951 8.953039 3.344975 7.700964 8.222043 37 H 6.892913 9.094243 4.065642 5.629525 8.089922 38 H 8.066778 10.291210 5.831110 3.485881 9.097252 39 H 6.604248 8.657412 4.894091 3.488859 7.457335 40 H 5.119190 7.208132 2.530725 5.641237 6.206036 41 H 4.201996 4.550503 4.944998 10.729450 4.595764 42 H 7.129331 6.249624 8.280945 14.926812 7.140269 43 H 6.715131 6.103004 7.438730 14.689738 6.986867 44 H 3.263700 3.958506 4.077599 10.951248 4.120689 45 H 2.520376 4.181393 2.755493 9.195457 3.746160 46 H 5.635912 6.957623 3.005696 9.656262 6.662350 47 H 6.638052 7.923496 3.472882 10.549267 7.743671 48 H 6.092828 6.951959 4.187338 11.338524 6.995822 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799421 2.545199 1.563355 0.000000 15 C 5.895158 3.919048 2.562066 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481718 17 C 7.236346 4.808036 4.826089 3.916754 4.665897 18 C 6.680750 4.390959 4.277091 3.673235 4.351172 19 C 10.349766 8.951819 8.927778 8.921264 9.276816 20 C 7.383742 5.363038 5.287832 4.937674 5.488927 21 C 8.362296 6.396934 6.525167 6.143798 6.775056 22 C 9.233761 7.471598 7.589847 7.341020 7.892029 23 C 9.233202 7.660972 7.624632 7.539662 7.941791 24 C 8.356059 6.823525 6.599966 6.600224 6.884429 25 C 7.388652 5.631539 5.348169 5.240417 5.573896 26 C 3.311826 2.515274 1.525467 2.537205 2.998824 27 C 3.728506 3.582611 2.535951 3.621155 3.663558 28 C 4.389206 4.717840 3.805916 4.764103 4.653945 29 C 4.697242 5.075129 4.347948 5.118540 5.094460 30 C 4.367893 4.385603 3.844190 4.417131 4.637193 31 C 3.678102 3.103677 2.557356 3.122479 3.617066 32 H 3.130481 4.461633 5.222111 6.633787 7.634818 33 H 1.080397 2.862560 3.591018 4.876494 5.919299 34 H 4.378169 2.658184 1.930824 2.489936 3.085989 35 H 4.917052 2.740308 2.164065 1.091867 2.153751 36 H 8.159781 5.769111 5.885545 4.952577 5.662551 37 H 8.604615 6.548540 6.813256 6.306124 7.047888 38 H 10.066953 8.330086 8.549214 8.270337 8.869588 39 H 8.604212 7.280118 6.942039 7.076631 7.227345 40 H 6.845715 5.148827 4.635758 4.618395 4.802827 41 H 4.016015 3.827851 2.732285 3.865164 3.817023 42 H 5.527471 6.121993 5.430737 6.168613 6.057670 43 H 5.013225 5.061997 4.689608 5.088483 5.348199 44 H 2.725999 1.089814 2.184532 2.816715 4.228149 45 H 3.299220 1.089354 2.176918 2.735605 4.181210 46 H 6.069619 4.220288 2.781828 2.168653 1.091192 47 H 6.848155 4.712036 3.512142 2.171897 1.091935 48 H 5.883317 4.245126 2.833687 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717953 3.027598 2.501118 3.716853 1.398931 22 C 5.973285 4.402619 3.771925 2.452132 2.418947 23 C 6.320349 5.196969 4.266270 1.434246 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764204 10.295913 6.771170 27 C 4.878294 7.245451 6.566110 10.540957 7.384111 28 C 6.127899 8.532492 7.914710 11.877412 8.761558 29 C 6.575927 8.988849 8.556218 12.919445 9.553527 30 C 5.869396 8.216841 7.963502 12.729703 9.095429 31 C 4.530374 6.859197 6.612005 11.484817 7.766192 32 H 6.772560 7.962732 7.060506 8.854815 7.138093 33 H 5.741492 7.651102 7.229808 11.268237 8.081985 34 H 2.451170 4.201304 3.186773 7.100568 3.790048 35 H 2.120159 4.265890 4.331648 9.799380 5.703166 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742417 2.723919 4.581959 2.158009 38 H 6.859626 5.067073 4.644700 2.672084 3.401621 39 H 6.183641 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901216 7.149264 6.296226 9.786982 6.927990 42 H 7.639251 10.054213 9.631883 13.937854 10.623511 43 H 6.509479 8.771558 8.658742 13.616887 9.865589 44 H 3.391315 5.163529 5.013867 9.865007 6.126695 45 H 2.566225 3.952368 3.545708 8.111446 4.479861 46 H 2.769552 4.794065 4.199590 8.596563 5.102659 47 H 2.685485 4.465471 4.391179 9.443536 5.585734 48 H 3.436834 5.699225 5.407525 10.257507 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035572 9.075600 9.032097 7.931302 6.723585 27 C 8.708502 9.616680 9.375181 8.161174 7.077499 28 C 10.088631 10.998333 10.734673 9.499893 8.439018 29 C 10.842943 11.851619 11.714375 10.535089 9.393709 30 C 10.318472 11.425879 11.450529 10.366126 9.137310 31 C 8.964454 10.094440 10.178193 9.144790 7.885523 32 H 7.904238 8.342066 8.066695 7.310057 6.814905 33 H 9.087712 10.044240 10.101202 9.207098 8.159306 34 H 5.113546 6.002993 5.845748 4.732431 3.546463 35 H 6.797441 8.066003 8.394747 7.543188 6.170655 36 H 2.929043 4.246080 5.260282 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271304 9.065235 8.692102 7.425263 6.442478 42 H 11.919789 12.917800 12.752308 11.552669 10.432641 43 H 11.041165 12.200671 12.309056 11.271467 10.010183 44 H 7.081474 8.234122 8.545222 7.775780 6.546564 45 H 5.411419 6.506038 6.802100 6.089281 4.906391 46 H 6.455897 7.444819 7.324642 6.170900 4.939766 47 H 6.780472 7.938241 8.093217 7.130911 5.817618 48 H 7.837393 8.942064 8.944582 7.837199 6.554269 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638025 5.628036 6.451506 7.214086 7.222845 33 H 3.154584 3.663409 4.068308 4.068395 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761195 4.036012 4.987781 5.044219 4.092293 36 H 7.308899 8.320944 9.602674 10.028794 9.212815 37 H 8.334123 9.147343 10.513014 11.153247 10.504683 38 H 10.051032 10.637751 12.021087 12.844286 12.372090 39 H 8.156053 8.202225 9.488780 10.616725 10.588996 40 H 5.909376 6.146854 7.486518 8.491059 8.327092 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982131 4.913694 4.968198 4.034064 45 H 3.460708 4.489029 5.708190 6.127790 5.421316 46 H 3.319657 3.649654 4.729934 5.436242 5.220053 47 H 4.008903 4.725175 5.635931 5.959913 5.408479 48 H 2.672600 3.194819 3.928978 4.239609 3.854514 31 32 33 34 35 31 C 0.000000 32 H 6.482853 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996793 4.958496 0.000000 35 H 2.825992 7.126519 4.790438 3.490808 0.000000 36 H 7.857972 8.771456 8.579794 5.241508 5.210261 37 H 9.129036 8.364934 9.264288 5.641463 6.806733 38 H 11.025361 9.094121 10.880902 7.025237 8.932641 39 H 9.443131 7.358052 9.480521 5.016887 8.082118 40 H 7.133617 6.456039 7.577552 2.763018 5.631870 41 H 3.363282 5.287713 4.219930 3.180649 4.520103 42 H 3.383830 7.994873 4.832793 6.932983 6.050640 43 H 2.132291 8.009843 4.112014 6.554896 4.560609 44 H 2.795307 5.157571 2.687343 3.642213 2.566851 45 H 4.096930 4.596041 3.788582 2.556632 3.026875 46 H 4.243615 7.405474 6.247124 2.661298 3.059937 47 H 4.431364 8.590065 6.841758 3.892245 2.515894 48 H 3.072654 7.889558 5.747168 3.761480 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821454 10.108618 7.363633 5.465920 42 H 11.090123 12.235551 13.915617 11.593441 9.509808 43 H 9.718457 11.143408 13.114937 11.547321 9.242515 44 H 6.059216 7.091782 9.038679 8.290311 6.108960 45 H 4.860858 5.513433 7.322375 6.659495 4.598435 46 H 5.801908 6.886812 8.469235 6.397719 4.060274 47 H 5.352695 6.962113 8.866990 7.550205 5.159893 48 H 6.692475 8.111256 9.929689 8.104824 5.718816 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472562 5.967134 4.508143 0.000000 45 H 4.571880 7.185467 6.066508 1.770685 0.000000 46 H 3.490938 6.390445 6.053694 4.763555 4.408169 47 H 4.893974 6.873568 5.987132 4.914536 4.827104 48 H 3.557182 5.135107 4.549732 4.420187 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778984635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000015 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000021 -0.000000164 2 9 0.000000243 0.000000718 0.000000397 3 9 0.000000028 0.000000675 0.000000179 4 8 -0.000000057 0.000000047 -0.000000057 5 7 0.000000423 -0.000000333 0.000000297 6 7 0.000000264 -0.000000236 0.000000447 7 7 0.000000440 -0.000000319 0.000000711 8 7 -0.000000040 -0.000000068 -0.000000285 9 7 -0.000000437 -0.000001501 -0.000000676 10 6 0.000000452 -0.000000181 0.000000475 11 6 0.000000539 0.000000359 0.000000579 12 6 0.000000060 0.000000178 0.000000329 13 6 0.000000126 0.000000138 0.000000018 14 6 -0.000000064 0.000000320 -0.000000017 15 6 -0.000000229 0.000000458 -0.000000296 16 6 -0.000000244 0.000000224 -0.000000161 17 6 -0.000000054 0.000000067 -0.000000102 18 6 -0.000000284 -0.000000292 -0.000000122 19 6 -0.000000592 -0.000001146 -0.000000750 20 6 -0.000000165 -0.000000467 -0.000000407 21 6 -0.000000242 -0.000000860 -0.000000258 22 6 -0.000000185 -0.000000915 -0.000000475 23 6 -0.000000340 -0.000001012 -0.000000591 24 6 -0.000000349 -0.000000904 -0.000000311 25 6 -0.000000268 -0.000000377 -0.000000353 26 6 0.000000194 0.000000433 0.000000228 27 6 0.000000044 0.000000520 0.000000163 28 6 0.000000195 0.000000648 0.000000116 29 6 0.000000232 0.000000846 0.000000371 30 6 0.000000211 0.000000891 0.000000367 31 6 0.000000205 0.000000655 0.000000325 32 1 0.000000358 -0.000000562 0.000000518 33 1 0.000000452 0.000000183 0.000000651 34 1 0.000000005 -0.000000016 -0.000000017 35 1 0.000000133 0.000000609 0.000000186 36 1 -0.000000183 -0.000000144 -0.000000231 37 1 -0.000000205 -0.000000618 -0.000000274 38 1 -0.000000286 -0.000001059 -0.000000479 39 1 -0.000000458 -0.000000867 -0.000000603 40 1 -0.000000314 -0.000000461 -0.000000471 41 1 0.000000023 0.000000299 0.000000010 42 1 0.000000243 0.000001030 0.000000369 43 1 0.000000346 0.000001046 0.000000463 44 1 0.000000295 0.000000263 0.000000411 45 1 0.000000221 -0.000000044 0.000000276 46 1 -0.000000293 0.000000414 -0.000000330 47 1 -0.000000271 0.000000616 -0.000000301 48 1 -0.000000169 0.000000723 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000061 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 122 DE= 9.09D-13 DEPred=-8.71D-12 R=-1.04D-01 Trust test=-1.04D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00283 0.00297 0.00372 0.00522 0.00809 Eigenvalues --- 0.00866 0.01027 0.01248 0.01659 0.01702 Eigenvalues --- 0.01833 0.01946 0.02029 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02226 0.02231 Eigenvalues --- 0.02237 0.02248 0.02260 0.02264 0.02278 Eigenvalues --- 0.02289 0.02307 0.02347 0.02379 0.02443 Eigenvalues --- 0.02521 0.02726 0.03333 0.03406 0.04416 Eigenvalues --- 0.04919 0.05081 0.05169 0.05550 0.05585 Eigenvalues --- 0.05618 0.06085 0.06633 0.06990 0.07289 Eigenvalues --- 0.07397 0.08469 0.08654 0.09581 0.12544 Eigenvalues --- 0.14976 0.15680 0.15857 0.15896 0.15973 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16048 0.16072 0.16188 0.17398 0.18122 Eigenvalues --- 0.19137 0.19212 0.20871 0.21945 0.22183 Eigenvalues --- 0.22756 0.22965 0.23198 0.23574 0.23807 Eigenvalues --- 0.24039 0.24170 0.24768 0.24867 0.25003 Eigenvalues --- 0.25047 0.25113 0.25761 0.26127 0.26683 Eigenvalues --- 0.28143 0.29304 0.29609 0.30111 0.30963 Eigenvalues --- 0.33088 0.33729 0.34329 0.34530 0.34709 Eigenvalues --- 0.34734 0.34967 0.35121 0.35463 0.35486 Eigenvalues --- 0.35534 0.35572 0.35593 0.35626 0.35646 Eigenvalues --- 0.35982 0.36066 0.36246 0.36504 0.37169 Eigenvalues --- 0.38624 0.40633 0.40708 0.42737 0.43090 Eigenvalues --- 0.43473 0.43972 0.45954 0.46150 0.46602 Eigenvalues --- 0.47267 0.47355 0.47751 0.47848 0.48169 Eigenvalues --- 0.48569 0.49433 0.50703 0.51710 0.52088 Eigenvalues --- 0.52503 0.53883 0.54251 0.56549 0.60530 Eigenvalues --- 0.65522 0.67284 1.29857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.81093708D-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= 2.82603716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64039 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00765 D84 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 -0.00000 0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 0.00000 0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 -0.00000 -0.00000 -3.13159 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14081 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.765528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927019 6.670892 2 9 0 -1.997758 10.815092 2.821747 3 9 0 2.359741 9.388040 -0.061914 4 8 0 1.085624 8.421241 4.461234 5 7 0 1.126772 11.192983 5.092109 6 7 0 2.133667 10.914652 5.950894 7 7 0 2.715839 12.606081 4.574909 8 7 0 -0.490484 7.381936 6.489619 9 7 0 3.766033 4.254078 11.994204 10 6 0 3.058703 11.785215 5.601522 11 6 0 1.495602 12.200615 4.282498 12 6 0 -0.102814 10.427999 5.112369 13 6 0 -0.055576 9.191729 4.175585 14 6 0 -1.349483 8.336414 4.371341 15 6 0 -1.363216 7.113829 3.443057 16 6 0 -1.475575 7.878474 5.801367 17 6 0 -2.192674 7.231315 8.033137 18 6 0 -0.873235 7.015048 7.765430 19 6 0 2.984005 4.723206 11.281808 20 6 0 0.122014 6.432875 8.683170 21 6 0 -0.114148 6.374118 10.060770 22 6 0 0.817841 5.812384 10.915235 23 6 0 2.013699 5.303868 10.399538 24 6 0 2.264839 5.364902 9.026418 25 6 0 1.323778 5.925805 8.179833 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174696 9.300937 1.960738 28 6 0 1.276527 9.742009 0.653130 29 6 0 0.310459 10.530603 0.055139 30 6 0 -0.801525 10.887482 0.807235 31 6 0 -0.900508 10.445492 2.113004 32 1 0 4.012331 11.835280 6.108015 33 1 0 0.851239 12.602833 3.514205 34 1 0 0.925570 7.985651 5.320493 35 1 0 -2.207850 8.969390 4.137413 36 1 0 -2.742831 7.006211 8.933924 37 1 0 -1.027329 6.785501 10.475282 38 1 0 0.628409 5.772801 11.981486 39 1 0 3.192721 4.971088 8.628295 40 1 0 1.513366 5.968228 7.114579 41 1 0 1.952441 8.686511 2.392890 42 1 0 0.429439 10.854611 -0.971500 43 1 0 -1.592428 11.502722 0.395397 44 1 0 -0.928568 11.082711 4.834563 45 1 0 -0.245218 10.104492 6.142785 46 1 0 -0.478091 6.499644 3.616353 47 1 0 -2.251514 6.506134 3.627330 48 1 0 -1.372644 7.422598 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476894 3.880726 5.598391 2.842930 0.000000 6 N 5.963113 5.183642 6.207698 3.087812 1.352338 7 N 7.660947 5.338465 5.655326 4.492595 2.188486 8 N 2.551573 5.245162 7.420971 2.771031 4.369512 9 N 9.342946 12.664997 13.178968 9.016400 10.136716 10 C 7.242484 5.851161 6.189467 4.063203 2.083890 11 C 6.630854 4.032000 5.247021 3.805745 1.344183 12 C 4.116100 2.997933 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699062 3.806313 5.596184 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273316 17 C 1.718774 6.327720 9.534453 4.992159 5.946695 18 C 2.540405 6.335999 8.794915 4.090503 5.348066 19 C 8.188604 11.554292 12.281303 7.987461 9.144380 20 C 3.985330 7.619287 9.498258 4.765173 6.046807 21 C 4.700654 8.699063 10.847699 6.081526 7.031994 22 C 6.073185 9.922663 11.647342 6.966489 7.934424 23 C 6.759169 10.192561 11.235755 6.770730 7.977288 24 C 6.291674 9.293667 9.939438 5.618955 7.123238 25 C 4.977411 7.977895 8.999260 4.484628 6.108683 26 C 5.271428 2.370688 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658910 28 C 7.589226 4.071283 1.345338 4.035162 4.672503 29 C 7.832707 3.614266 2.349193 4.946107 5.145502 30 C 6.919362 2.344028 3.605184 4.795351 4.708695 31 C 5.605980 1.357526 4.059273 3.681915 3.680173 32 H 8.027195 6.925425 6.840180 4.788858 3.125870 33 H 6.817618 3.433991 5.039752 4.293893 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221742 35 H 2.845341 2.276342 6.218721 3.354445 4.120135 36 H 2.454349 7.240264 10.612938 6.055108 6.874768 37 H 4.424470 8.703789 11.370046 6.580956 7.283173 38 H 6.770438 10.780644 12.692949 7.986079 8.780106 39 H 7.115400 9.737014 9.783815 5.805842 7.448807 40 H 4.918649 7.365358 7.994593 3.638746 5.615862 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112947 43 H 7.354135 2.554271 4.505625 5.761816 5.435908 44 H 4.186257 2.294824 6.136804 3.358537 2.074346 45 H 3.532773 3.821733 6.767377 2.726185 2.042324 46 H 4.196419 4.643692 5.470445 2.617549 5.175024 47 H 3.436258 4.390954 6.571116 3.936943 5.960281 48 H 4.593231 3.475724 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421706 0.000000 9 N 9.140539 11.220730 7.629016 0.000000 10 C 1.317434 1.358423 5.724885 9.903773 0.000000 11 C 2.200994 1.318668 5.659999 11.303659 2.087024 12 C 2.437581 3.602458 3.365353 10.022221 3.475125 13 C 3.303479 4.415654 2.969722 10.005793 4.296301 14 C 4.612443 5.899011 2.477097 10.046990 5.730592 15 C 5.741402 6.934307 3.180421 10.373499 6.784850 16 C 4.718831 6.436025 1.300248 8.886052 5.988509 17 C 6.051441 8.058595 2.302734 7.749850 7.363947 18 C 5.247943 7.370245 1.381593 6.857718 6.549590 19 C 8.214360 10.353459 6.488913 1.157220 9.063288 20 C 5.621245 7.855838 2.467293 5.384142 6.838730 21 C 6.523818 8.771594 3.729671 4.825820 7.696223 22 C 7.239421 9.484537 4.874556 3.504900 8.302513 23 C 7.161405 9.367050 5.086922 2.591465 8.131473 24 C 6.346320 8.511992 4.253890 3.506461 7.319874 25 C 5.523828 7.717473 2.875532 4.827909 6.632521 26 C 4.034176 4.378970 4.429816 11.345652 4.667261 27 C 4.409654 4.486979 5.192894 11.526328 4.793373 28 C 5.493276 5.065064 6.538874 12.842701 5.642467 29 C 6.183164 5.524652 7.208200 13.923973 6.315795 30 C 5.922273 5.433304 6.683942 13.784517 6.220327 31 C 4.914847 4.879250 5.358008 12.559789 5.444260 32 H 2.098004 2.150684 6.344544 9.601172 1.080948 33 H 3.229866 2.145189 6.157197 12.251862 3.146155 34 H 3.230472 5.010921 1.933012 8.156671 4.366454 35 H 5.091319 6.136744 3.316961 10.938492 6.148908 36 H 6.924927 8.953023 3.344976 7.700965 8.222018 37 H 6.892885 9.094221 4.065643 5.629525 8.089891 38 H 8.066751 10.291184 5.831110 3.485881 9.097219 39 H 6.604243 8.657393 4.894090 3.488858 7.457321 40 H 5.119184 7.208117 2.530724 5.641237 6.206025 41 H 4.202005 4.550495 4.944995 10.729436 4.595770 42 H 7.129344 6.249634 8.280943 14.926800 7.140285 43 H 6.715144 6.103023 7.438730 14.689733 6.986886 44 H 3.263697 3.958506 4.077605 10.951254 4.120688 45 H 2.520372 4.181392 2.755496 9.195465 3.746157 46 H 5.635926 6.957627 3.005703 9.656270 6.662362 47 H 6.638056 7.923499 3.472888 10.549275 7.743677 48 H 6.092839 6.951966 4.187342 11.338530 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481719 17 C 7.236340 4.808034 4.826087 3.916754 4.665901 18 C 6.680741 4.390958 4.277089 3.673235 4.351178 19 C 10.349750 8.951820 8.927774 8.921263 9.276822 20 C 7.383730 5.363038 5.287828 4.937674 5.488933 21 C 8.362284 6.396933 6.525164 6.143798 6.775062 22 C 9.233746 7.471597 7.589843 7.341020 7.892035 23 C 9.233186 7.660973 7.624628 7.539661 7.941797 24 C 8.356044 6.823526 6.599963 6.600224 6.884435 25 C 7.388638 5.631540 5.348165 5.240417 5.573902 26 C 3.311827 2.515273 1.525466 2.537207 2.998824 27 C 3.728496 3.582607 2.535950 3.621159 3.663565 28 C 4.389197 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347947 5.118543 5.094461 30 C 4.367901 4.385601 3.844190 4.417132 4.637188 31 C 3.678111 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633789 7.634829 33 H 1.080397 2.862560 3.591012 4.876494 5.919294 34 H 4.378161 2.658185 1.930825 2.489938 3.085998 35 H 4.917054 2.740302 2.164064 1.091867 2.153751 36 H 8.159774 5.769108 5.885543 4.952577 5.662555 37 H 8.604604 6.548538 6.813253 6.306125 7.047894 38 H 10.066938 8.330085 8.549210 8.270337 8.869594 39 H 8.604198 7.280120 6.942036 7.076630 7.227350 40 H 6.845703 5.148829 4.635755 4.618395 4.802833 41 H 4.015999 3.827847 2.732284 3.865170 3.817036 42 H 5.527470 6.121989 5.430737 6.168617 6.057671 43 H 5.013237 5.061997 4.689608 5.088483 5.348192 44 H 2.726001 1.089814 2.184532 2.816716 4.228148 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069619 4.220292 2.781830 2.168653 1.091192 47 H 6.848155 4.712035 3.512143 2.171897 1.091935 48 H 5.883318 4.245124 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295907 6.771166 27 C 4.878296 7.245450 6.566107 10.540946 7.384105 28 C 6.127901 8.532493 7.914708 11.877401 8.761552 29 C 6.575930 8.988851 8.556217 12.919435 9.553523 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612004 11.484814 7.766190 32 H 6.772552 7.962705 7.060483 8.854782 7.138064 33 H 5.741493 7.651102 7.229804 11.268223 8.081976 34 H 2.451168 4.201298 3.186767 7.100561 3.790040 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183639 5.870717 4.631879 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786969 6.927983 42 H 7.639254 10.054215 9.631882 13.937843 10.623507 43 H 6.509481 8.771561 8.658744 13.616883 9.865588 44 H 3.391322 5.163535 5.013873 9.865014 6.126701 45 H 2.566223 3.952362 3.545708 8.111453 4.479864 46 H 2.769554 4.794071 4.199598 8.596571 5.102668 47 H 2.685486 4.465477 4.391186 9.443544 5.585742 48 H 3.436835 5.699228 5.407530 10.257513 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075595 9.032091 7.931296 6.723580 27 C 8.708496 9.616671 9.375171 8.161165 7.077491 28 C 10.088625 10.998325 10.734663 9.499883 8.439010 29 C 10.842939 11.851613 11.714367 10.535081 9.393702 30 C 10.318471 11.425876 11.450524 10.366120 9.137305 31 C 8.964453 10.094438 10.178189 9.144786 7.885520 32 H 7.904201 8.342027 8.066662 7.310034 6.814883 33 H 9.087705 10.044231 10.101189 9.207085 8.159294 34 H 5.113538 6.002986 5.845741 4.732425 3.546457 35 H 6.797440 8.066001 8.394745 7.543186 6.170653 36 H 2.929044 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271295 9.065224 8.692090 7.425252 6.442469 42 H 11.919785 12.917793 12.752299 11.552660 10.432634 43 H 11.041165 12.200670 12.309053 11.271463 10.010180 44 H 7.081481 8.234129 8.545228 7.775786 6.546569 45 H 5.411421 6.506041 6.802106 6.089289 4.906397 46 H 6.455906 7.444827 7.324650 6.170908 4.939775 47 H 6.780480 7.938249 8.093225 7.130919 5.817626 48 H 7.837399 8.942070 8.944588 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638041 5.628052 6.451526 7.214108 7.222866 33 H 3.154576 3.663386 4.068284 4.068380 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028796 9.212817 37 H 8.334120 9.147338 10.513009 11.153244 10.504683 38 H 10.051027 10.637742 12.021078 12.844280 12.372088 39 H 8.156046 8.202215 9.488769 10.616715 10.588989 40 H 5.909371 6.146847 7.486511 8.491052 8.327087 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982123 4.913685 4.968189 4.034058 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319655 3.649658 4.729936 5.436238 5.220045 47 H 4.008903 4.725184 5.635940 5.959917 5.408476 48 H 2.672601 3.194832 3.928989 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482870 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996792 4.958485 0.000000 35 H 2.825995 7.126517 4.790440 3.490808 0.000000 36 H 7.857974 8.771424 8.579794 5.241502 5.210259 37 H 9.129036 8.364894 9.264284 5.641456 6.806732 38 H 11.025360 9.094077 10.880894 7.025228 8.932639 39 H 9.443126 7.358036 9.480505 5.016883 8.082116 40 H 7.133613 6.456028 7.577539 2.763014 5.631869 41 H 3.363282 5.287726 4.219902 3.180649 4.520110 42 H 3.383830 7.994896 4.832778 6.932983 6.050648 43 H 2.132291 8.009865 4.112021 6.554897 4.560613 44 H 2.795303 5.157570 2.687346 3.642216 2.566847 45 H 4.096928 4.596037 3.788583 2.556637 3.026863 46 H 4.243607 7.405490 6.247116 2.661311 3.059937 47 H 4.431358 8.590073 6.841755 3.892253 2.515894 48 H 3.072644 7.889575 5.747160 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282190 4.950988 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821447 10.108607 7.363622 5.465912 42 H 11.090126 12.235549 13.915611 11.593430 9.509801 43 H 9.718461 11.143411 13.114937 11.547316 9.242510 44 H 6.059222 7.091790 9.038686 8.290317 6.108965 45 H 4.860851 5.513432 7.322377 6.659505 4.598443 46 H 5.801915 6.886820 8.469244 6.397727 4.060283 47 H 5.352701 6.962121 8.866998 7.550212 5.159900 48 H 6.692478 8.111261 9.929694 8.104830 5.718822 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967125 4.508139 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490950 6.390441 6.053684 4.763556 4.408176 47 H 4.893988 6.873572 5.987126 4.914535 4.827102 48 H 3.557201 5.135109 4.549720 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782046565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000013 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 499. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 499. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1365 734. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 0.000000226 -0.000000071 2 9 0.000000288 0.000000682 0.000000357 3 9 0.000000080 0.000000627 0.000000111 4 8 -0.000000045 0.000000035 -0.000000030 5 7 0.000000281 0.000000117 0.000000354 6 7 0.000000389 -0.000000491 0.000000353 7 7 0.000000344 0.000000010 0.000000600 8 7 -0.000000135 -0.000000092 -0.000000056 9 7 -0.000000421 -0.000001513 -0.000000619 10 6 0.000000361 -0.000000431 0.000000513 11 6 0.000000462 -0.000000009 0.000000603 12 6 0.000000220 0.000000169 0.000000377 13 6 0.000000132 0.000000170 0.000000233 14 6 -0.000000015 0.000000346 -0.000000102 15 6 -0.000000266 0.000000568 -0.000000216 16 6 -0.000000024 0.000000186 -0.000000041 17 6 -0.000000122 -0.000000119 -0.000000207 18 6 -0.000000110 -0.000000231 -0.000000337 19 6 -0.000000561 -0.000001150 -0.000000793 20 6 -0.000000288 -0.000000479 -0.000000281 21 6 -0.000000280 -0.000000680 -0.000000398 22 6 -0.000000302 -0.000000957 -0.000000421 23 6 -0.000000274 -0.000001066 -0.000000417 24 6 -0.000000378 -0.000000774 -0.000000559 25 6 -0.000000238 -0.000000552 -0.000000451 26 6 0.000000123 0.000000507 0.000000125 27 6 0.000000094 0.000000419 0.000000096 28 6 0.000000126 0.000000664 0.000000186 29 6 0.000000172 0.000000883 0.000000319 30 6 0.000000281 0.000000873 0.000000420 31 6 0.000000177 0.000000753 0.000000268 32 1 0.000000436 -0.000000563 0.000000508 33 1 0.000000522 0.000000261 0.000000698 34 1 -0.000000111 0.000000022 -0.000000128 35 1 0.000000069 0.000000575 0.000000079 36 1 -0.000000162 -0.000000201 -0.000000227 37 1 -0.000000155 -0.000000661 -0.000000280 38 1 -0.000000302 -0.000001086 -0.000000432 39 1 -0.000000406 -0.000000844 -0.000000582 40 1 -0.000000303 -0.000000406 -0.000000375 41 1 -0.000000014 0.000000291 0.000000033 42 1 0.000000254 0.000001016 0.000000373 43 1 0.000000333 0.000001045 0.000000511 44 1 0.000000323 0.000000228 0.000000450 45 1 0.000000178 -0.000000048 0.000000253 46 1 -0.000000206 0.000000383 -0.000000312 47 1 -0.000000225 0.000000612 -0.000000311 48 1 -0.000000144 0.000000685 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000055 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 123 DE= 1.36D-11 DEPred=-8.77D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00367 0.00399 0.00536 0.00806 Eigenvalues --- 0.00889 0.01038 0.01250 0.01660 0.01709 Eigenvalues --- 0.01834 0.01956 0.02038 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02226 0.02231 Eigenvalues --- 0.02237 0.02248 0.02259 0.02264 0.02278 Eigenvalues --- 0.02289 0.02307 0.02346 0.02388 0.02454 Eigenvalues --- 0.02524 0.02727 0.03334 0.03413 0.04417 Eigenvalues --- 0.04922 0.05098 0.05169 0.05549 0.05586 Eigenvalues --- 0.05619 0.06084 0.06633 0.07005 0.07299 Eigenvalues --- 0.07418 0.08480 0.08659 0.09584 0.12582 Eigenvalues --- 0.14971 0.15686 0.15860 0.15901 0.15974 Eigenvalues --- 0.15994 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16048 0.16078 0.16189 0.17415 0.18116 Eigenvalues --- 0.19139 0.19254 0.20892 0.21949 0.22197 Eigenvalues --- 0.22769 0.22968 0.23286 0.23581 0.23836 Eigenvalues --- 0.24058 0.24184 0.24768 0.24894 0.25007 Eigenvalues --- 0.25069 0.25118 0.25763 0.26136 0.26703 Eigenvalues --- 0.28167 0.29306 0.29613 0.30120 0.30978 Eigenvalues --- 0.33091 0.33724 0.34339 0.34532 0.34709 Eigenvalues --- 0.34734 0.34970 0.35122 0.35467 0.35485 Eigenvalues --- 0.35534 0.35573 0.35593 0.35627 0.35648 Eigenvalues --- 0.35984 0.36068 0.36243 0.36507 0.37179 Eigenvalues --- 0.38625 0.40644 0.40740 0.42742 0.43096 Eigenvalues --- 0.43479 0.44003 0.45954 0.46150 0.46624 Eigenvalues --- 0.47272 0.47363 0.47754 0.47840 0.48177 Eigenvalues --- 0.48568 0.49435 0.50704 0.51736 0.52122 Eigenvalues --- 0.52527 0.53890 0.54273 0.56620 0.60556 Eigenvalues --- 0.65697 0.67285 1.29937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.88648239D-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= 2.83063526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 -0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00001 -0.00001 1.25574 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 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-0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 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 0.000023 0.000004 NO Predicted change in Energy=-1.723675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927006 6.670886 2 9 0 -1.997747 10.815105 2.821761 3 9 0 2.359729 9.388031 -0.061923 4 8 0 1.085626 8.421227 4.461228 5 7 0 1.126784 11.192979 5.092101 6 7 0 2.133701 10.914636 5.950856 7 7 0 2.715831 12.606096 4.574891 8 7 0 -0.490484 7.381936 6.489621 9 7 0 3.766026 4.254094 11.994222 10 6 0 3.058725 11.785211 5.601479 11 6 0 1.495589 12.200629 4.282502 12 6 0 -0.102798 10.427989 5.112376 13 6 0 -0.055571 9.191724 4.175586 14 6 0 -1.349482 8.336416 4.371343 15 6 0 -1.363222 7.113832 3.443056 16 6 0 -1.475575 7.878472 5.801367 17 6 0 -2.192680 7.231300 8.033131 18 6 0 -0.873239 7.015042 7.765430 19 6 0 2.983999 4.723218 11.281822 20 6 0 0.122009 6.432873 8.683173 21 6 0 -0.114168 6.374091 10.060769 22 6 0 0.817820 5.812362 10.915238 23 6 0 2.013694 5.303874 10.399549 24 6 0 2.264850 5.364932 9.026432 25 6 0 1.323789 5.925831 8.179844 26 6 0 0.065314 9.651161 2.725982 27 6 0 1.174693 9.300931 1.960734 28 6 0 1.276521 9.742006 0.653127 29 6 0 0.310455 10.530608 0.055142 30 6 0 -0.801523 10.887493 0.807245 31 6 0 -0.900502 10.445500 2.113013 32 1 0 4.012365 11.835270 6.107950 33 1 0 0.851205 12.602860 3.514232 34 1 0 0.925573 7.985641 5.320489 35 1 0 -2.207845 8.969397 4.137416 36 1 0 -2.742840 7.006191 8.933915 37 1 0 -1.027361 6.785452 10.475277 38 1 0 0.628376 5.772760 11.981486 39 1 0 3.192743 4.971142 8.628315 40 1 0 1.513389 5.968271 7.114593 41 1 0 1.952435 8.686498 2.392882 42 1 0 0.429433 10.854618 -0.971496 43 1 0 -1.592424 11.502739 0.395412 44 1 0 -0.928558 11.082701 4.834585 45 1 0 -0.245187 10.104477 6.142792 46 1 0 -0.478099 6.499644 3.616348 47 1 0 -2.251522 6.506141 3.627329 48 1 0 -1.372650 7.422604 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650611 4.233874 4.797598 0.000000 5 N 5.476912 3.880712 5.598389 2.842939 0.000000 6 N 5.963148 5.183628 6.207667 3.087805 1.352338 7 N 7.660964 5.338438 5.655333 4.492617 2.188486 8 N 2.551573 5.245158 7.420975 2.771034 4.369516 9 N 9.342946 12.664990 13.178984 9.016404 10.136715 10 C 7.242515 5.851140 6.189442 4.063210 2.083890 11 C 6.630863 4.031976 5.247044 3.805771 1.344183 12 C 4.116111 2.997933 5.823995 2.421454 1.448273 13 C 4.044528 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994220 5.875201 2.438241 3.848551 15 C 3.699053 3.806317 5.596179 2.956825 5.055584 16 C 1.735330 4.215985 7.167043 2.941140 4.273323 17 C 1.718774 6.327719 9.534454 4.992164 5.946714 18 C 2.540405 6.335997 8.794919 4.090508 5.348078 19 C 8.188604 11.554285 12.281317 7.987465 9.144381 20 C 3.985330 7.619283 9.498266 4.765178 6.046816 21 C 4.700652 8.699064 10.847714 6.081540 7.032020 22 C 6.073184 9.922662 11.647359 6.966502 7.934446 23 C 6.759169 10.192555 11.235767 6.770735 7.977290 24 C 6.291676 9.293657 9.939443 5.618950 7.123222 25 C 4.977414 7.977885 8.999262 4.484621 6.108667 26 C 5.271430 2.370688 3.620220 2.358994 3.017025 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672498 29 C 7.832706 3.614266 2.349193 4.946107 5.145492 30 C 6.919361 2.344028 3.605184 4.795351 4.708682 31 C 5.605981 1.357526 4.059273 3.681915 3.680161 32 H 8.027234 6.925403 6.840140 4.788860 3.125870 33 H 6.817613 3.433964 5.039807 4.293926 2.133864 34 H 4.129606 4.774443 5.744028 0.976566 3.221749 35 H 2.845341 2.276341 6.218717 3.354444 4.120133 36 H 2.454348 7.240264 10.612939 6.055114 6.874789 37 H 4.424466 8.703795 11.370065 6.580977 7.283215 38 H 6.770436 10.780645 12.692969 7.986096 8.780137 39 H 7.115403 9.737000 9.783817 5.805829 7.448776 40 H 4.918653 7.365343 7.994588 3.638725 5.615827 41 H 6.570626 4.507643 2.585363 2.258270 3.774908 42 H 8.864406 4.503506 2.589255 5.988862 6.112937 43 H 7.354133 2.554271 4.505625 5.761816 5.435893 44 H 4.186254 2.294826 6.136817 3.358537 2.074345 45 H 3.532797 3.821741 6.767375 2.726178 2.042326 46 H 4.196411 4.643695 5.470441 2.617545 5.175026 47 H 3.436245 4.390958 6.571111 3.936940 5.960282 48 H 4.593223 3.475730 4.882334 3.362091 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421720 0.000000 9 N 9.140546 11.220754 7.629018 0.000000 10 C 1.317434 1.358423 5.724902 9.903795 0.000000 11 C 2.200994 1.318668 5.660006 11.303670 2.087024 12 C 2.437582 3.602458 3.365344 10.022205 3.475126 13 C 3.303471 4.415659 2.969720 10.005791 4.296298 14 C 4.612445 5.899014 2.477098 10.046993 5.730594 15 C 5.741398 6.934312 3.180427 10.373512 6.784850 16 C 4.718847 6.436035 1.300248 8.886053 5.988525 17 C 6.051480 8.058618 2.302734 7.749850 7.363986 18 C 5.247971 7.370267 1.381593 6.857718 6.549620 19 C 8.214369 10.353482 6.488914 1.157220 9.063312 20 C 5.621268 7.855862 2.467294 5.384142 6.838761 21 C 6.523868 8.771638 3.729673 4.825820 7.696280 22 C 7.239464 9.484581 4.874558 3.504900 8.302567 23 C 7.161418 9.367074 5.086923 2.591465 8.131499 24 C 6.346304 8.511995 4.253890 3.506461 7.319871 25 C 5.523814 7.717474 2.875532 4.827910 6.632518 26 C 4.034155 4.378966 4.429816 11.345654 4.667243 27 C 4.409627 4.486985 5.192896 11.526337 4.793354 28 C 5.493246 5.065062 6.538876 12.842712 5.642439 29 C 6.183134 5.524636 7.208201 13.923981 6.315763 30 C 5.922247 5.433279 6.683941 13.784518 6.220296 31 C 4.914827 4.879229 5.358006 12.559788 5.444235 32 H 2.098004 2.150684 6.344565 9.601204 1.080948 33 H 3.229866 2.145189 6.157200 12.251869 3.146155 34 H 3.230472 5.010942 1.933015 8.156674 4.366466 35 H 5.091321 6.136737 3.316960 10.938492 6.148906 36 H 6.924972 8.953050 3.344976 7.700964 8.222062 37 H 6.892957 9.094280 4.065646 5.629524 8.089968 38 H 8.066808 10.291239 5.831113 3.485880 9.097288 39 H 6.604202 8.657380 4.894089 3.488859 7.457294 40 H 5.119140 7.208097 2.530721 5.641237 6.205994 41 H 4.201980 4.550514 4.944999 10.729448 4.595758 42 H 7.129312 6.249615 8.280944 14.926809 7.140251 43 H 6.715120 6.102991 7.438728 14.689732 6.986852 44 H 3.263701 3.958502 4.077587 10.951228 4.120688 45 H 2.520378 4.181392 2.755483 9.195436 3.746160 46 H 5.635919 6.957639 3.005710 9.656286 6.662363 47 H 6.638056 7.923504 3.472893 10.549289 7.743679 48 H 6.092828 6.951967 4.187347 11.338544 6.995827 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895165 3.919048 2.562067 1.535127 0.000000 16 C 5.460386 2.976452 2.526699 1.506845 2.481719 17 C 7.236351 4.808039 4.826091 3.916754 4.665897 18 C 6.680752 4.390955 4.277090 3.673236 4.351179 19 C 10.349760 8.951804 8.927772 8.921266 9.276833 20 C 7.383742 5.363029 5.287828 4.937676 5.488938 21 C 8.362311 6.396938 6.525172 6.143801 6.775064 22 C 9.233771 7.471597 7.589849 7.341023 7.892040 23 C 9.233197 7.660959 7.624627 7.539664 7.941808 24 C 8.356040 6.823499 6.599954 6.600225 6.884450 25 C 7.388632 5.631513 5.348155 5.240417 5.573916 26 C 3.311832 2.515273 1.525467 2.537206 2.998824 27 C 3.728515 3.582609 2.535950 3.621157 3.663563 28 C 4.389212 4.717838 3.805916 4.764105 4.653949 29 C 4.697242 5.075128 4.347947 5.118541 5.094459 30 C 4.367889 4.385603 3.844190 4.417131 4.637189 31 C 3.678099 3.103678 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222113 6.633791 7.634826 33 H 1.080397 2.862560 3.591028 4.876495 5.919306 34 H 4.378180 2.658180 1.930824 2.489939 3.085999 35 H 4.917046 2.740303 2.164064 1.091867 2.153751 36 H 8.159786 5.769115 5.885547 4.952576 5.662550 37 H 8.604643 6.548557 6.813268 6.306129 7.047891 38 H 10.066972 8.330093 8.549220 8.270340 8.869596 39 H 8.604181 7.280083 6.942021 7.076630 7.227369 40 H 6.845681 5.148788 4.635736 4.618394 4.802853 41 H 4.016029 3.827849 2.732284 3.865168 3.817031 42 H 5.527470 6.121992 5.430737 6.168615 6.057669 43 H 5.013216 5.061998 4.689608 5.088482 5.348193 44 H 2.725995 1.089814 2.184532 2.816710 4.228144 45 H 3.299218 1.089354 2.176918 2.735606 4.181212 46 H 6.069633 4.220290 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295909 6.771168 27 C 4.878296 7.245452 6.566110 10.540954 7.384110 28 C 6.127900 8.532494 7.914710 11.877410 8.761557 29 C 6.575929 8.988850 8.556218 12.919441 9.553526 30 C 5.869396 8.216842 7.963501 12.729699 9.095427 31 C 4.530375 6.859198 6.612004 11.484812 7.766190 32 H 6.772572 7.962754 7.060521 8.854817 7.138105 33 H 5.741492 7.651101 7.229806 11.268230 8.081981 34 H 2.451171 4.201305 3.186773 7.100564 3.790046 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820894 2.742412 2.723919 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183640 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021679 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296227 9.786980 6.927990 42 H 7.639253 10.054214 9.631883 13.937851 10.623510 43 H 6.509479 8.771560 8.658742 13.616882 9.865587 44 H 3.391310 5.163525 5.013857 9.864988 6.126681 45 H 2.566227 3.952373 3.545703 8.111425 4.479848 46 H 2.769555 4.794067 4.199601 8.596587 5.102676 47 H 2.685485 4.465469 4.391187 9.443557 5.585748 48 H 3.436835 5.699224 5.407532 10.257525 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075603 9.032093 7.931292 6.723574 27 C 8.708508 9.616684 9.375178 8.161165 7.077489 28 C 10.088637 10.998338 10.734671 9.499885 8.439010 29 C 10.842948 11.851623 11.714372 10.535080 9.393700 30 C 10.318477 11.425881 11.450525 10.366116 9.137300 31 C 8.964458 10.094442 10.178189 9.144779 7.885513 32 H 7.904273 8.342096 8.066699 7.310036 6.814885 33 H 9.087720 10.044246 10.101195 9.207081 8.159288 34 H 5.113552 6.002997 5.845744 4.732420 3.546449 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929038 4.246077 5.260283 5.270602 4.274724 37 H 1.083954 2.131940 3.383611 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271310 9.065240 8.692101 7.425254 6.442469 42 H 11.919794 12.917804 12.752306 11.552661 10.432633 43 H 11.041169 12.200673 12.309052 11.271457 10.010174 44 H 7.081472 8.234116 8.545204 7.775752 6.546536 45 H 5.411422 6.506034 6.802081 6.089248 4.906357 46 H 6.455910 7.444835 7.324665 6.170928 4.939793 47 H 6.780477 7.938250 8.093236 7.130939 5.817645 48 H 7.837401 8.942075 8.944598 7.837220 6.554288 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638018 5.628024 6.451487 7.214066 7.222829 33 H 3.154598 3.663432 4.068329 4.068408 3.605797 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761196 4.036016 4.987785 5.044223 4.092295 36 H 7.308901 8.320946 9.602676 10.028796 9.212816 37 H 8.334134 9.147355 10.513025 11.153258 10.504693 38 H 10.051039 10.637759 12.021095 12.844293 12.372096 39 H 8.156037 8.202210 9.488766 10.616711 10.588981 40 H 5.909357 6.146836 7.486503 8.491044 8.327076 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735561 3.982133 4.913697 4.968202 4.034068 45 H 3.460708 4.489025 5.708187 6.127790 5.421318 46 H 3.319655 3.649656 4.729934 5.436238 5.220046 47 H 4.008903 4.725181 5.635936 5.959915 5.408476 48 H 2.672601 3.194828 3.928985 4.239609 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482842 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996801 4.958508 0.000000 35 H 2.825993 7.126517 4.790428 3.490809 0.000000 36 H 7.857974 8.771481 8.579792 5.241509 5.210259 37 H 9.129047 8.364990 9.264307 5.641475 6.806734 38 H 11.025367 9.094165 10.880914 7.025244 8.932640 39 H 9.443115 7.358008 9.480494 5.016870 8.082115 40 H 7.133600 6.455996 7.577523 2.762991 5.631867 41 H 3.363282 5.287703 4.219955 3.180649 4.520107 42 H 3.383830 7.994850 4.832805 6.932983 6.050643 43 H 2.132291 8.009826 4.112010 6.554897 4.560610 44 H 2.795311 5.157571 2.687335 3.642209 2.566841 45 H 4.096932 4.596043 3.788578 2.556624 3.026874 46 H 4.243609 7.405488 6.247137 2.661312 3.059937 47 H 4.431360 8.590074 6.841760 3.892254 2.515895 48 H 3.072647 7.889563 5.747174 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821467 10.108627 7.363618 5.465901 42 H 11.090125 12.235562 13.915624 11.593427 9.509794 43 H 9.718459 11.143418 13.114943 11.547307 9.242500 44 H 6.059213 7.091792 9.038679 8.290276 6.108923 45 H 4.860865 5.513451 7.322378 6.659453 4.598389 46 H 5.801910 6.886819 8.469249 6.397751 4.060308 47 H 5.352691 6.962110 8.866995 7.550239 5.159930 48 H 6.692473 8.111260 9.929698 8.104848 5.718840 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967138 4.508149 0.000000 45 H 4.571874 7.185466 6.066512 1.770685 0.000000 46 H 3.490945 6.390440 6.053686 4.763552 4.408173 47 H 4.893983 6.873570 5.987127 4.914530 4.827106 48 H 3.557195 5.135107 4.549723 4.420181 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778683877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000005 -0.000008 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 0.000000160 -0.000000074 2 9 0.000000194 0.000000723 0.000000394 3 9 0.000000097 0.000000660 0.000000126 4 8 -0.000000039 0.000000063 -0.000000040 5 7 0.000000259 -0.000000323 0.000000553 6 7 0.000000159 -0.000000045 0.000000425 7 7 0.000000742 -0.000000257 0.000000698 8 7 -0.000000086 -0.000000029 -0.000000445 9 7 -0.000000570 -0.000001410 -0.000000820 10 6 0.000000357 -0.000000227 0.000000467 11 6 0.000000461 -0.000000002 0.000000543 12 6 0.000000289 0.000000136 0.000000308 13 6 0.000000035 0.000000266 0.000000042 14 6 -0.000000035 0.000000369 0.000000067 15 6 -0.000000199 0.000000527 -0.000000214 16 6 -0.000000249 0.000000219 -0.000000250 17 6 -0.000000216 -0.000000040 -0.000000206 18 6 -0.000000347 -0.000000283 0.000000093 19 6 -0.000000166 -0.000001427 -0.000000358 20 6 -0.000000181 -0.000000490 -0.000000395 21 6 -0.000000195 -0.000000651 -0.000000227 22 6 -0.000000343 -0.000000860 -0.000000415 23 6 -0.000000500 -0.000000917 -0.000000617 24 6 -0.000000368 -0.000000856 -0.000000600 25 6 -0.000000273 -0.000000624 -0.000000440 26 6 0.000000159 0.000000464 0.000000177 27 6 -0.000000003 0.000000520 0.000000168 28 6 0.000000093 0.000000660 0.000000222 29 6 0.000000256 0.000000860 0.000000307 30 6 0.000000212 0.000000891 0.000000364 31 6 0.000000352 0.000000585 0.000000363 32 1 0.000000349 -0.000000525 0.000000528 33 1 0.000000448 0.000000241 0.000000529 34 1 -0.000000022 -0.000000043 -0.000000061 35 1 0.000000078 0.000000496 0.000000110 36 1 -0.000000144 -0.000000169 -0.000000232 37 1 -0.000000177 -0.000000588 -0.000000265 38 1 -0.000000265 -0.000001037 -0.000000451 39 1 -0.000000422 -0.000000917 -0.000000598 40 1 -0.000000314 -0.000000453 -0.000000461 41 1 0.000000013 0.000000318 0.000000011 42 1 0.000000242 0.000001026 0.000000368 43 1 0.000000309 0.000001046 0.000000471 44 1 0.000000319 0.000000256 0.000000397 45 1 0.000000185 -0.000000008 0.000000229 46 1 -0.000000262 0.000000397 -0.000000325 47 1 -0.000000248 0.000000606 -0.000000316 48 1 -0.000000153 0.000000693 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000125 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 124 DE= 3.41D-11 DEPred=-1.72D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00132 0.00285 0.00375 0.00650 0.00824 Eigenvalues --- 0.00841 0.01108 0.01248 0.01656 0.01720 Eigenvalues --- 0.01835 0.01956 0.02028 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02211 0.02227 0.02231 Eigenvalues --- 0.02238 0.02249 0.02258 0.02264 0.02279 Eigenvalues --- 0.02294 0.02307 0.02345 0.02381 0.02465 Eigenvalues --- 0.02522 0.02722 0.03339 0.03419 0.04445 Eigenvalues --- 0.04934 0.05054 0.05174 0.05552 0.05587 Eigenvalues --- 0.05619 0.06105 0.06634 0.06973 0.07282 Eigenvalues --- 0.07661 0.08488 0.08642 0.09625 0.12613 Eigenvalues --- 0.14974 0.15708 0.15863 0.15934 0.15975 Eigenvalues --- 0.15996 0.16002 0.16003 0.16009 0.16018 Eigenvalues --- 0.16048 0.16141 0.16281 0.17414 0.18115 Eigenvalues --- 0.19143 0.19468 0.21280 0.21959 0.22270 Eigenvalues --- 0.22822 0.22964 0.23549 0.23677 0.23808 Eigenvalues --- 0.24104 0.24401 0.24774 0.24966 0.25021 Eigenvalues --- 0.25107 0.25195 0.25761 0.26122 0.26796 Eigenvalues --- 0.28353 0.29312 0.29606 0.30190 0.31075 Eigenvalues --- 0.33089 0.33724 0.34343 0.34539 0.34709 Eigenvalues --- 0.34736 0.34984 0.35132 0.35479 0.35492 Eigenvalues --- 0.35534 0.35581 0.35592 0.35630 0.35657 Eigenvalues --- 0.35997 0.36085 0.36266 0.36513 0.37206 Eigenvalues --- 0.38643 0.40612 0.41020 0.42772 0.43179 Eigenvalues --- 0.43502 0.44356 0.45944 0.46149 0.46835 Eigenvalues --- 0.47283 0.47422 0.47778 0.47863 0.48352 Eigenvalues --- 0.48566 0.49492 0.50706 0.51874 0.52287 Eigenvalues --- 0.52745 0.53954 0.54519 0.57681 0.60966 Eigenvalues --- 0.67266 0.67518 1.30704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.65672132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27853 0.72147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 -0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.700792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927015 6.670890 2 9 0 -1.997754 10.815097 2.821752 3 9 0 2.359737 9.388038 -0.061917 4 8 0 1.085625 8.421237 4.461233 5 7 0 1.126775 11.192984 5.092106 6 7 0 2.133678 10.914649 5.950880 7 7 0 2.715833 12.606089 4.574901 8 7 0 -0.490484 7.381936 6.489619 9 7 0 3.766029 4.254080 11.994210 10 6 0 3.058709 11.785217 5.601506 11 6 0 1.495594 12.200622 4.282499 12 6 0 -0.102809 10.427996 5.112372 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349482 8.336415 4.371342 15 6 0 -1.363216 7.113830 3.443057 16 6 0 -1.475574 7.878473 5.801367 17 6 0 -2.192676 7.231309 8.033134 18 6 0 -0.873236 7.015046 7.765430 19 6 0 2.984002 4.723208 11.281813 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114152 6.374113 10.060770 22 6 0 0.817836 5.812381 10.915237 23 6 0 2.013697 5.303868 10.399542 24 6 0 2.264840 5.364905 9.026422 25 6 0 1.323779 5.925807 8.179836 26 6 0 0.065313 9.651162 2.725981 27 6 0 1.174696 9.300936 1.960737 28 6 0 1.276525 9.742008 0.653129 29 6 0 0.310458 10.530605 0.055140 30 6 0 -0.801524 10.887486 0.807239 31 6 0 -0.900506 10.445495 2.113008 32 1 0 4.012341 11.835281 6.107990 33 1 0 0.851224 12.602844 3.514214 34 1 0 0.925571 7.985649 5.320492 35 1 0 -2.207847 8.969392 4.137413 36 1 0 -2.742834 7.006203 8.933920 37 1 0 -1.027335 6.785494 10.475281 38 1 0 0.628402 5.772796 11.981487 39 1 0 3.192723 4.971094 8.628301 40 1 0 1.513369 5.968232 7.114583 41 1 0 1.952440 8.686507 2.392888 42 1 0 0.429437 10.854613 -0.971499 43 1 0 -1.592427 11.502727 0.395402 44 1 0 -0.928566 11.082707 4.834572 45 1 0 -0.245206 10.104486 6.142788 46 1 0 -0.478090 6.499645 3.616351 47 1 0 -2.251513 6.506135 3.627330 48 1 0 -1.372644 7.422599 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476900 3.880720 5.598391 2.842934 0.000000 6 N 5.963125 5.183636 6.207687 3.087809 1.352338 7 N 7.660952 5.338453 5.655329 4.492603 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369514 9 N 9.342946 12.664996 13.178975 9.016402 10.136719 10 C 7.242495 5.851152 6.189458 4.063206 2.083890 11 C 6.630856 4.031990 5.247030 3.805755 1.344183 12 C 4.116103 2.997933 5.823994 2.421454 1.448273 13 C 4.044524 2.870584 4.881465 1.406267 2.498596 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699060 3.806315 5.596181 2.956826 5.055583 16 C 1.735330 4.215986 7.167042 2.941139 4.273319 17 C 1.718774 6.327720 9.534453 4.992161 5.946702 18 C 2.540405 6.335998 8.794917 4.090505 5.348071 19 C 8.188604 11.554290 12.281309 7.987463 9.144384 20 C 3.985330 7.619286 9.498261 4.765175 6.046812 21 C 4.700654 8.699061 10.847703 6.081529 7.032001 22 C 6.073185 9.922662 11.647347 6.966492 7.934430 23 C 6.759169 10.192560 11.235760 6.770733 7.977292 24 C 6.291674 9.293666 9.939442 5.618956 7.123239 25 C 4.977412 7.977894 8.999263 4.484629 6.108685 26 C 5.271428 2.370688 3.620220 2.358994 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589225 4.071283 1.345338 4.035162 4.672502 29 C 7.832706 3.614266 2.349193 4.946107 5.145498 30 C 6.919361 2.344028 3.605184 4.795351 4.708689 31 C 5.605980 1.357526 4.059273 3.681915 3.680168 32 H 8.027209 6.925416 6.840165 4.788859 3.125870 33 H 6.817615 3.433980 5.039772 4.293905 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221745 35 H 2.845341 2.276341 6.218719 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055110 6.874775 37 H 4.424469 8.703787 11.370050 6.580960 7.283181 38 H 6.770437 10.780642 12.692954 7.986083 8.780113 39 H 7.115401 9.737013 9.783820 5.805842 7.448807 40 H 4.918650 7.365357 7.994596 3.638745 5.615862 41 H 6.570626 4.507643 2.585363 2.258271 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112944 43 H 7.354133 2.554271 4.505625 5.761816 5.435902 44 H 4.186254 2.294825 6.136810 3.358537 2.074346 45 H 3.532781 3.821736 6.767377 2.726182 2.042325 46 H 4.196417 4.643693 5.470442 2.617546 5.175024 47 H 3.436254 4.390957 6.571113 3.936941 5.960281 48 H 4.593229 3.475727 4.882337 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421712 0.000000 9 N 9.140546 11.220745 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903787 0.000000 11 C 2.200994 1.318668 5.660002 11.303667 2.087024 12 C 2.437581 3.602458 3.365351 10.022217 3.475125 13 C 3.303476 4.415655 2.969721 10.005793 4.296300 14 C 4.612444 5.899012 2.477097 10.046991 5.730592 15 C 5.741400 6.934308 3.180422 10.373502 6.784849 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051456 8.058604 2.302734 7.749850 7.363962 18 C 5.247955 7.370255 1.381593 6.857718 6.549603 19 C 8.214368 10.353472 6.488914 1.157220 9.063302 20 C 5.621256 7.855849 2.467293 5.384142 6.838744 21 C 6.523834 8.771607 3.729671 4.825820 7.696242 22 C 7.239435 9.484552 4.874556 3.504900 8.302531 23 C 7.161414 9.367063 5.086922 2.591465 8.131487 24 C 6.346324 8.512003 4.253891 3.506461 7.319883 25 C 5.523832 7.717482 2.875533 4.827909 6.632530 26 C 4.034168 4.378968 4.429816 11.345654 4.667253 27 C 4.409644 4.486981 5.192895 11.526332 4.793366 28 C 5.493265 5.065063 6.538874 12.842706 5.642456 29 C 6.183153 5.524645 7.208200 13.923977 6.315782 30 C 5.922263 5.433293 6.683942 13.784518 6.220315 31 C 4.914839 4.879241 5.358007 12.559790 5.444250 32 H 2.098004 2.150684 6.344554 9.601191 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230473 5.010929 1.933013 8.156673 4.366459 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924944 8.953034 3.344975 7.700964 8.222035 37 H 6.892904 9.094235 4.065643 5.629524 8.089912 38 H 8.066767 10.291199 5.831110 3.485881 9.097240 39 H 6.604241 8.657403 4.894091 3.488859 7.457326 40 H 5.119183 7.208124 2.530724 5.641237 6.206029 41 H 4.201996 4.550502 4.944997 10.729441 4.595765 42 H 7.129332 6.249626 8.280944 14.926804 7.140272 43 H 6.715135 6.103009 7.438729 14.689734 6.986872 44 H 3.263699 3.958505 4.077598 10.951246 4.120688 45 H 2.520374 4.181392 2.755492 9.195456 3.746158 46 H 5.635922 6.957630 3.005705 9.656274 6.662361 47 H 6.638056 7.923500 3.472888 10.549277 7.743677 48 H 6.092835 6.951966 4.187343 11.338534 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481719 17 C 7.236344 4.808035 4.826088 3.916754 4.665900 18 C 6.680746 4.390957 4.277089 3.673236 4.351177 19 C 10.349757 8.951815 8.927774 8.921264 9.276824 20 C 7.383736 5.363035 5.287829 4.937675 5.488934 21 C 8.362291 6.396932 6.525165 6.143799 6.775062 22 C 9.233753 7.471595 7.589844 7.341021 7.892036 23 C 9.233193 7.660969 7.624628 7.539662 7.941800 24 C 8.356050 6.823521 6.599963 6.600225 6.884439 25 C 7.388644 5.631535 5.348165 5.240418 5.573905 26 C 3.311827 2.515273 1.525467 2.537206 2.998824 27 C 3.728503 3.582608 2.535950 3.621158 3.663564 28 C 4.389202 4.717837 3.805916 4.764106 4.653950 29 C 4.697241 5.075127 4.347948 5.118542 5.094460 30 C 4.367895 4.385602 3.844190 4.417132 4.637188 31 C 3.678105 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222116 6.633790 7.634827 33 H 1.080397 2.862560 3.591017 4.876494 5.919297 34 H 4.378168 2.658183 1.930824 2.489938 3.085997 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159778 5.769110 5.885544 4.952577 5.662553 37 H 8.604611 6.548539 6.813255 6.306125 7.047893 38 H 10.066946 8.330084 8.549211 8.270337 8.869594 39 H 8.604203 7.280114 6.942035 7.076631 7.227354 40 H 6.845707 5.148823 4.635754 4.618396 4.802837 41 H 4.016010 3.827848 2.732284 3.865169 3.817033 42 H 5.527470 6.121991 5.430737 6.168616 6.057670 43 H 5.013228 5.061997 4.689608 5.088482 5.348192 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069623 4.220290 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245450 6.566108 10.540950 7.384107 28 C 6.127901 8.532493 7.914709 11.877405 8.761554 29 C 6.575929 8.988850 8.556217 12.919438 9.553524 30 C 5.869397 8.216842 7.963501 12.729699 9.095427 31 C 4.530375 6.859198 6.612004 11.484814 7.766190 32 H 6.772560 7.962724 7.060499 8.854801 7.138082 33 H 5.741492 7.651101 7.229805 11.268229 8.081979 34 H 2.451169 4.201300 3.186769 7.100563 3.790043 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786973 6.927986 42 H 7.639253 10.054214 9.631882 13.937847 10.623508 43 H 6.509480 8.771560 8.658743 13.616883 9.865588 44 H 3.391316 5.163530 5.013867 9.865005 6.126694 45 H 2.566225 3.952366 3.545706 8.111444 4.479859 46 H 2.769555 4.794070 4.199599 8.596576 5.102670 47 H 2.685485 4.465473 4.391185 9.443545 5.585742 48 H 3.436835 5.699227 5.407530 10.257516 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035570 9.075596 9.032093 7.931297 6.723581 27 C 8.708499 9.616675 9.375174 8.161168 7.077493 28 C 10.088627 10.998328 10.734666 9.499886 8.439012 29 C 10.842940 11.851615 11.714370 10.535083 9.393704 30 C 10.318471 11.425876 11.450525 10.366121 9.137306 31 C 8.964453 10.094438 10.178190 9.144786 7.885520 32 H 7.904225 8.342051 8.066682 7.310047 6.814895 33 H 9.087708 10.044234 10.101194 9.207090 8.159298 34 H 5.113541 6.002988 5.845743 4.732426 3.546458 35 H 6.797440 8.066001 8.394746 7.543187 6.170654 36 H 2.929043 4.246080 5.260282 5.270598 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271299 9.065228 8.692095 7.425255 6.442472 42 H 11.919787 12.917796 12.752302 11.552663 10.432636 43 H 11.041165 12.200670 12.309053 11.271463 10.010180 44 H 7.081474 8.234121 8.545220 7.775777 6.546561 45 H 5.411418 6.506036 6.802098 6.089279 4.906388 46 H 6.455908 7.444830 7.324654 6.170913 4.939779 47 H 6.780479 7.938249 8.093226 7.130922 5.817628 48 H 7.837399 8.942071 8.944591 7.837209 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628041 6.451511 7.214092 7.222851 33 H 3.154583 3.663403 4.068300 4.068390 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036017 4.987787 5.044225 4.092296 36 H 7.308899 8.320944 9.602675 10.028796 9.212817 37 H 8.334122 9.147341 10.513012 11.153246 10.504683 38 H 10.051029 10.637746 12.021081 12.844283 12.372088 39 H 8.156047 8.202217 9.488772 10.616718 10.588990 40 H 5.909371 6.146848 7.486512 8.491053 8.327087 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968195 4.034063 45 H 3.460707 4.489027 5.708188 6.127789 5.421315 46 H 3.319654 3.649656 4.729934 5.436237 5.220045 47 H 4.008904 4.725182 5.635938 5.959916 5.408477 48 H 2.672601 3.194830 3.928987 4.239610 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996796 4.958494 0.000000 35 H 2.825993 7.126517 4.790435 3.490808 0.000000 36 H 7.857974 8.771446 8.579793 5.241505 5.210259 37 H 9.129036 8.364922 9.264286 5.641459 6.806731 38 H 11.025360 9.094105 10.880897 7.025232 8.932639 39 H 9.443126 7.358043 9.480512 5.016883 8.082117 40 H 7.133613 6.456033 7.577544 2.763013 5.631870 41 H 3.363282 5.287717 4.219922 3.180649 4.520108 42 H 3.383830 7.994878 4.832787 6.932983 6.050645 43 H 2.132291 8.009849 4.112016 6.554897 4.560611 44 H 2.795306 5.157570 2.687343 3.642213 2.566845 45 H 4.096930 4.596039 3.788581 2.556631 3.026867 46 H 4.243607 7.405488 6.247122 2.661310 3.059937 47 H 4.431360 8.590073 6.841756 3.892252 2.515895 48 H 3.072646 7.889570 5.747165 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821451 10.108612 7.363625 5.465913 42 H 11.090126 12.235550 13.915613 11.593433 9.509803 43 H 9.718460 11.143410 13.114937 11.547316 9.242511 44 H 6.059217 7.091784 9.038678 8.290309 6.108957 45 H 4.860856 5.513432 7.322373 6.659493 4.598432 46 H 5.801914 6.886821 8.469246 6.397732 4.060288 47 H 5.352697 6.962118 8.866997 7.550216 5.159904 48 H 6.692476 8.111261 9.929695 8.104834 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967131 4.508143 0.000000 45 H 4.571877 7.185465 6.066508 1.770685 0.000000 46 H 3.490946 6.390440 6.053684 4.763554 4.408174 47 H 4.893985 6.873571 5.987127 4.914533 4.827104 48 H 3.557198 5.135108 4.549722 4.420181 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780341055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000005 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 0.000000199 -0.000000070 2 9 0.000000257 0.000000716 0.000000384 3 9 0.000000052 0.000000651 0.000000152 4 8 -0.000000012 0.000000088 -0.000000072 5 7 0.000000393 -0.000000026 0.000000345 6 7 0.000000341 -0.000000344 0.000000405 7 7 0.000000372 -0.000000173 0.000000608 8 7 -0.000000137 -0.000000075 -0.000000115 9 7 -0.000000487 -0.000001454 -0.000000716 10 6 0.000000405 -0.000000348 0.000000547 11 6 0.000000453 0.000000151 0.000000585 12 6 0.000000210 0.000000139 0.000000310 13 6 0.000000080 0.000000153 0.000000128 14 6 -0.000000043 0.000000407 -0.000000067 15 6 -0.000000195 0.000000511 -0.000000221 16 6 -0.000000009 0.000000115 -0.000000056 17 6 -0.000000096 -0.000000107 -0.000000187 18 6 -0.000000136 -0.000000217 -0.000000287 19 6 -0.000000372 -0.000001299 -0.000000564 20 6 -0.000000242 -0.000000488 -0.000000351 21 6 -0.000000237 -0.000000686 -0.000000378 22 6 -0.000000392 -0.000000903 -0.000000424 23 6 -0.000000331 -0.000001001 -0.000000559 24 6 -0.000000342 -0.000000794 -0.000000562 25 6 -0.000000362 -0.000000515 -0.000000414 26 6 0.000000120 0.000000480 0.000000194 27 6 0.000000090 0.000000457 0.000000121 28 6 0.000000147 0.000000657 0.000000138 29 6 0.000000205 0.000000871 0.000000354 30 6 0.000000259 0.000000884 0.000000382 31 6 0.000000179 0.000000706 0.000000278 32 1 0.000000407 -0.000000559 0.000000515 33 1 0.000000498 0.000000229 0.000000690 34 1 -0.000000068 -0.000000055 -0.000000050 35 1 0.000000047 0.000000532 0.000000096 36 1 -0.000000179 -0.000000175 -0.000000231 37 1 -0.000000181 -0.000000669 -0.000000268 38 1 -0.000000301 -0.000001103 -0.000000430 39 1 -0.000000396 -0.000000843 -0.000000585 40 1 -0.000000284 -0.000000400 -0.000000406 41 1 0.000000008 0.000000287 0.000000024 42 1 0.000000250 0.000001022 0.000000375 43 1 0.000000342 0.000001045 0.000000492 44 1 0.000000295 0.000000260 0.000000407 45 1 0.000000189 -0.000000045 0.000000271 46 1 -0.000000254 0.000000398 -0.000000314 47 1 -0.000000258 0.000000610 -0.000000308 48 1 -0.000000156 0.000000710 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001454 RMS 0.000000446 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 0.000000026 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 125 DE= 1.82D-12 DEPred=-5.70D-11 R=-3.19D-02 Trust test=-3.19D-02 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00368 0.00391 0.00560 0.00811 Eigenvalues --- 0.00882 0.01033 0.01249 0.01659 0.01706 Eigenvalues --- 0.01834 0.01952 0.02030 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02226 0.02231 Eigenvalues --- 0.02237 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02289 0.02307 0.02348 0.02385 0.02448 Eigenvalues --- 0.02522 0.02727 0.03335 0.03412 0.04416 Eigenvalues --- 0.04920 0.05088 0.05168 0.05550 0.05586 Eigenvalues --- 0.05618 0.06087 0.06633 0.06992 0.07293 Eigenvalues --- 0.07400 0.08476 0.08659 0.09584 0.12567 Eigenvalues --- 0.14977 0.15683 0.15860 0.15897 0.15973 Eigenvalues --- 0.15993 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16048 0.16073 0.16187 0.17410 0.18108 Eigenvalues --- 0.19139 0.19227 0.20897 0.21946 0.22185 Eigenvalues --- 0.22756 0.22969 0.23246 0.23582 0.23816 Eigenvalues --- 0.24047 0.24174 0.24770 0.24882 0.25006 Eigenvalues --- 0.25064 0.25114 0.25763 0.26133 0.26693 Eigenvalues --- 0.28157 0.29305 0.29613 0.30121 0.30971 Eigenvalues --- 0.33090 0.33733 0.34338 0.34531 0.34709 Eigenvalues --- 0.34734 0.34969 0.35122 0.35466 0.35485 Eigenvalues --- 0.35534 0.35573 0.35593 0.35626 0.35648 Eigenvalues --- 0.35986 0.36068 0.36245 0.36505 0.37190 Eigenvalues --- 0.38631 0.40645 0.40740 0.42739 0.43108 Eigenvalues --- 0.43482 0.43987 0.45959 0.46150 0.46614 Eigenvalues --- 0.47271 0.47358 0.47759 0.47865 0.48178 Eigenvalues --- 0.48571 0.49435 0.50711 0.51707 0.52111 Eigenvalues --- 0.52519 0.53883 0.54286 0.56596 0.60540 Eigenvalues --- 0.65621 0.67289 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.59005851D-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= 2.83244422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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-1.07660 D48 -0.01202 0.00000 0.00000 -0.00000 -0.00000 -0.01202 D49 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D50 2.06599 -0.00000 0.00000 -0.00000 -0.00000 2.06599 D51 -1.05902 -0.00000 0.00000 -0.00000 -0.00000 -1.05902 D52 -2.10801 0.00000 0.00000 -0.00000 -0.00000 -2.10801 D53 1.05017 0.00000 0.00000 -0.00000 -0.00000 1.05017 D54 1.00190 0.00000 0.00000 0.00000 0.00000 1.00190 D55 3.09649 0.00000 0.00000 0.00000 0.00000 3.09649 D56 -1.09533 0.00000 0.00000 0.00000 0.00000 -1.09533 D57 -1.14217 -0.00000 0.00000 -0.00000 -0.00000 -1.14217 D58 0.95242 -0.00000 0.00000 -0.00000 -0.00000 0.95242 D59 3.04379 -0.00000 0.00000 -0.00000 -0.00000 3.04379 D60 3.07845 0.00000 0.00000 0.00000 0.00000 3.07845 D61 -1.11015 0.00000 0.00000 0.00000 0.00000 -1.11015 D62 0.98122 0.00000 0.00000 0.00000 0.00000 0.98122 D63 2.38424 0.00000 0.00000 0.00001 0.00001 2.38425 D64 -0.78819 0.00000 0.00000 0.00001 0.00001 -0.78818 D65 -1.74657 0.00000 0.00000 0.00001 0.00001 -1.74656 D66 1.36419 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0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.101953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927008 6.670888 2 9 0 -1.997749 10.815102 2.821757 3 9 0 2.359732 9.388032 -0.061921 4 8 0 1.085624 8.421229 4.461229 5 7 0 1.126783 11.192978 5.092102 6 7 0 2.133694 10.914638 5.950866 7 7 0 2.715834 12.606091 4.574897 8 7 0 -0.490485 7.381937 6.489621 9 7 0 3.766030 4.254092 11.994217 10 6 0 3.058721 11.785210 5.601491 11 6 0 1.495594 12.200625 4.282501 12 6 0 -0.102801 10.427991 5.112373 13 6 0 -0.055573 9.191724 4.175585 14 6 0 -1.349484 8.336416 4.371343 15 6 0 -1.363225 7.113833 3.443056 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192679 7.231303 8.033133 18 6 0 -0.873238 7.015044 7.765430 19 6 0 2.984002 4.723217 11.281819 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114165 6.374093 10.060769 22 6 0 0.817824 5.812363 10.915237 23 6 0 2.013697 5.303874 10.399546 24 6 0 2.264851 5.364932 9.026429 25 6 0 1.323789 5.925831 8.179842 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174693 9.300931 1.960735 28 6 0 1.276522 9.742005 0.653128 29 6 0 0.310457 10.530606 0.055141 30 6 0 -0.801523 10.887490 0.807242 31 6 0 -0.900504 10.445497 2.113010 32 1 0 4.012357 11.835271 6.107968 33 1 0 0.851216 12.602852 3.514226 34 1 0 0.925571 7.985643 5.320490 35 1 0 -2.207847 8.969397 4.137417 36 1 0 -2.742838 7.006195 8.933917 37 1 0 -1.027358 6.785454 10.475277 38 1 0 0.628380 5.772761 11.981485 39 1 0 3.192744 4.971141 8.628311 40 1 0 1.513388 5.968272 7.114591 41 1 0 1.952436 8.686500 2.392884 42 1 0 0.429436 10.854615 -0.971497 43 1 0 -1.592424 11.502734 0.395407 44 1 0 -0.928559 11.082704 4.834578 45 1 0 -0.245194 10.104480 6.142789 46 1 0 -0.478102 6.499644 3.616347 47 1 0 -2.251525 6.506141 3.627330 48 1 0 -1.372654 7.422604 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476909 3.880717 5.598388 2.842937 0.000000 6 N 5.963140 5.183633 6.207674 3.087808 1.352338 7 N 7.660961 5.338447 5.655333 4.492614 2.188486 8 N 2.551573 5.245159 7.420974 2.771032 4.369513 9 N 9.342946 12.664992 13.178979 9.016403 10.136713 10 C 7.242508 5.851147 6.189449 4.063210 2.083890 11 C 6.630863 4.031984 5.247039 3.805766 1.344183 12 C 4.116110 2.997934 5.823994 2.421454 1.448273 13 C 4.044527 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699054 3.806314 5.596182 2.956827 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273321 17 C 1.718774 6.327721 9.534454 4.992163 5.946710 18 C 2.540405 6.335998 8.794918 4.090506 5.348075 19 C 8.188604 11.554287 12.281312 7.987464 9.144378 20 C 3.985330 7.619284 9.498263 4.765177 6.046812 21 C 4.700653 8.699066 10.847712 6.081539 7.032017 22 C 6.073184 9.922665 11.647356 6.966500 7.934442 23 C 6.759169 10.192557 11.235763 6.770733 7.977288 24 C 6.291676 9.293658 9.939439 5.618949 7.123219 25 C 4.977413 7.977886 8.999259 4.484620 6.108665 26 C 5.271430 2.370688 3.620220 2.358994 3.017027 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832707 3.614266 2.349193 4.946106 5.145494 30 C 6.919362 2.344028 3.605184 4.795351 4.708685 31 C 5.605982 1.357526 4.059273 3.681915 3.680165 32 H 8.027225 6.925411 6.840152 4.788862 3.125869 33 H 6.817616 3.433973 5.039793 4.293919 2.133864 34 H 4.129604 4.774443 5.744028 0.976566 3.221746 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240265 10.612939 6.055112 6.874785 37 H 4.424467 8.703798 11.370063 6.580975 7.283211 38 H 6.770436 10.780648 12.692966 7.986094 8.780134 39 H 7.115402 9.737000 9.783812 5.805828 7.448774 40 H 4.918653 7.365343 7.994585 3.638724 5.615824 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864408 4.503506 2.589255 5.988862 6.112939 43 H 7.354135 2.554271 4.505625 5.761816 5.435898 44 H 4.186258 2.294826 6.136812 3.358537 2.074346 45 H 3.532793 3.821739 6.767375 2.726180 2.042325 46 H 4.196412 4.643693 5.470443 2.617547 5.175026 47 H 3.436245 4.390956 6.571115 3.936941 5.960282 48 H 4.593223 3.475725 4.882339 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421716 0.000000 9 N 9.140541 11.220744 7.629018 0.000000 10 C 1.317434 1.358423 5.724897 9.903786 0.000000 11 C 2.200994 1.318668 5.660003 11.303664 2.087024 12 C 2.437582 3.602458 3.365346 10.022208 3.475126 13 C 3.303474 4.415659 2.969720 10.005791 4.296301 14 C 4.612445 5.899014 2.477098 10.046993 5.730594 15 C 5.741400 6.934313 3.180427 10.373511 6.784852 16 C 4.718842 6.436033 1.300248 8.886053 5.988521 17 C 6.051470 8.058613 2.302734 7.749851 7.363976 18 C 5.247963 7.370261 1.381593 6.857718 6.549612 19 C 8.214364 10.353473 6.488914 1.157220 9.063302 20 C 5.621261 7.855855 2.467293 5.384142 6.838751 21 C 6.523858 8.771630 3.729673 4.825820 7.696269 22 C 7.239455 9.484572 4.874558 3.504900 8.302555 23 C 7.161412 9.367065 5.086923 2.591465 8.131489 24 C 6.346300 8.511986 4.253890 3.506461 7.319864 25 C 5.523809 7.717466 2.875531 4.827910 6.632511 26 C 4.034161 4.378969 4.429816 11.345654 4.667250 27 C 4.409634 4.486986 5.192896 11.526334 4.793361 28 C 5.493254 5.065065 6.538875 12.842708 5.642448 29 C 6.183142 5.524643 7.208201 13.923978 6.315773 30 C 5.922255 5.433288 6.683942 13.784517 6.220306 31 C 4.914833 4.879237 5.358007 12.559788 5.444244 32 H 2.098004 2.150684 6.344558 9.601191 1.080948 33 H 3.229866 2.145189 6.157199 12.251865 3.146155 34 H 3.230471 5.010937 1.933014 8.156673 4.366463 35 H 5.091320 6.136739 3.316960 10.938492 6.148906 36 H 6.924961 8.953044 3.344976 7.700965 8.222051 37 H 6.892946 9.094272 4.065646 5.629524 8.089956 38 H 8.066798 10.291230 5.831113 3.485881 9.097275 39 H 6.604200 8.657371 4.894089 3.488859 7.457288 40 H 5.119138 7.208090 2.530720 5.641237 6.205989 41 H 4.201986 4.550512 4.944998 10.729444 4.595763 42 H 7.129320 6.249622 8.280944 14.926806 7.140261 43 H 6.715127 6.103001 7.438729 14.689733 6.986863 44 H 3.263700 3.958503 4.077592 10.951235 4.120688 45 H 2.520377 4.181391 2.755486 9.195443 3.746159 46 H 5.635922 6.957639 3.005711 9.656286 6.662366 47 H 6.638057 7.923504 3.472894 10.549289 7.743680 48 H 6.092832 6.951970 4.187347 11.338543 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895165 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976452 2.526699 1.506845 2.481720 17 C 7.236350 4.808039 4.826090 3.916754 4.665897 18 C 6.680749 4.390956 4.277090 3.673236 4.351180 19 C 10.349755 8.951807 8.927772 8.921266 9.276833 20 C 7.383738 5.363031 5.287828 4.937676 5.488939 21 C 8.362307 6.396940 6.525172 6.143801 6.775064 22 C 9.233767 7.471600 7.589849 7.341023 7.892040 23 C 9.233192 7.660962 7.624627 7.539664 7.941807 24 C 8.356034 6.823502 6.599954 6.600225 6.884450 25 C 7.388627 5.631515 5.348155 5.240417 5.573915 26 C 3.311832 2.515273 1.525467 2.537207 2.998825 27 C 3.728512 3.582608 2.535950 3.621158 3.663565 28 C 4.389209 4.717837 3.805916 4.764107 4.653951 29 C 4.697243 5.075127 4.347947 5.118542 5.094460 30 C 4.367894 4.385602 3.844191 4.417132 4.637188 31 C 3.678104 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222116 6.633792 7.634830 33 H 1.080397 2.862559 3.591025 4.876496 5.919304 34 H 4.378175 2.658181 1.930824 2.489939 3.086001 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159784 5.769115 5.885546 4.952576 5.662550 37 H 8.604640 6.548559 6.813268 6.306129 7.047892 38 H 10.066968 8.330095 8.549220 8.270341 8.869596 39 H 8.604175 7.280086 6.942021 7.076630 7.227368 40 H 6.845676 5.148790 4.635735 4.618393 4.802852 41 H 4.016022 3.827847 2.732284 3.865169 3.817034 42 H 5.527471 6.121990 5.430737 6.168616 6.057670 43 H 5.013223 5.061998 4.689609 5.088483 5.348192 44 H 2.725996 1.089814 2.184532 2.816711 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069631 4.220291 2.781829 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883324 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245452 6.566109 10.540952 7.384108 28 C 6.127901 8.532494 7.914710 11.877407 8.761556 29 C 6.575929 8.988851 8.556218 12.919439 9.553525 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612004 11.484813 7.766190 32 H 6.772567 7.962741 7.060510 8.854803 7.138092 33 H 5.741493 7.651102 7.229805 11.268226 8.081979 34 H 2.451170 4.201303 3.186771 7.100563 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742412 2.723919 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021679 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296225 9.786976 6.927988 42 H 7.639254 10.054215 9.631883 13.937848 10.623509 43 H 6.509481 8.771561 8.658743 13.616882 9.865588 44 H 3.391314 5.163530 5.013862 9.864994 6.126687 45 H 2.566226 3.952372 3.545704 8.111432 4.479852 46 H 2.769555 4.794068 4.199602 8.596587 5.102676 47 H 2.685485 4.465470 4.391187 9.443556 5.585748 48 H 3.436835 5.699225 5.407532 10.257525 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075602 9.032093 7.931291 6.723573 27 C 8.708507 9.616682 9.375176 8.161162 7.077487 28 C 10.088635 10.998336 10.734668 9.499882 8.439007 29 C 10.842947 11.851622 11.714370 10.535078 9.393698 30 C 10.318478 11.425881 11.450525 10.366115 9.137299 31 C 8.964459 10.094443 10.178189 9.144779 7.885512 32 H 7.904257 8.342080 8.066686 7.310026 6.814876 33 H 9.087719 10.044244 10.101192 9.207076 8.159284 34 H 5.113550 6.002995 5.845743 4.732418 3.546448 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929039 4.246078 5.260284 5.270602 4.274725 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271308 9.065237 8.692097 7.425251 6.442466 42 H 11.919794 12.917802 12.752303 11.552658 10.432631 43 H 11.041170 12.200674 12.309052 11.271457 10.010173 44 H 7.081478 8.234122 8.545210 7.775757 6.546541 45 H 5.411426 6.506039 6.802087 6.089255 4.906363 46 H 6.455911 7.444835 7.324664 6.170928 4.939793 47 H 6.780478 7.938250 8.093236 7.130938 5.817645 48 H 7.837402 8.942075 8.944598 7.837219 6.554288 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638026 5.628033 6.451499 7.214079 7.222841 33 H 3.154594 3.663421 4.068318 4.068402 3.605798 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308901 8.320946 9.602676 10.028796 9.212818 37 H 8.334135 9.147354 10.513025 11.153258 10.504695 38 H 10.051039 10.637757 12.021093 12.844293 12.372097 39 H 8.156035 8.202206 9.488762 10.616708 10.588979 40 H 5.909356 6.146834 7.486500 8.491041 8.327075 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913693 4.968198 4.034065 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729935 5.436237 5.220045 47 H 4.008904 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194831 3.928989 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482852 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996799 4.958502 0.000000 35 H 2.825994 7.126517 4.790431 3.490808 0.000000 36 H 7.857975 8.771466 8.579794 5.241508 5.210258 37 H 9.129048 8.364972 9.264308 5.641473 6.806734 38 H 11.025368 9.094148 10.880914 7.025242 8.932640 39 H 9.443114 7.358001 9.480488 5.016869 8.082114 40 H 7.133599 6.455990 7.577517 2.762991 5.631866 41 H 3.363282 5.287711 4.219942 3.180649 4.520109 42 H 3.383830 7.994864 4.832799 6.932983 6.050646 43 H 2.132291 8.009838 4.112015 6.554897 4.560612 44 H 2.795309 5.157570 2.687337 3.642210 2.566842 45 H 4.096931 4.596041 3.788578 2.556627 3.026869 46 H 4.243607 7.405492 6.247133 2.661314 3.059937 47 H 4.431359 8.590076 6.841760 3.892256 2.515895 48 H 3.072645 7.889569 5.747172 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282195 4.950987 4.296781 0.000000 40 H 4.743701 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821465 10.108624 7.363614 5.465899 42 H 11.090126 12.235562 13.915623 11.593424 9.509792 43 H 9.718461 11.143420 13.114944 11.547305 9.242499 44 H 6.059218 7.091799 9.038685 8.290281 6.108927 45 H 4.860863 5.513453 7.322383 6.659461 4.598395 46 H 5.801911 6.886820 8.469249 6.397751 4.060308 47 H 5.352692 6.962111 8.866995 7.550238 5.159929 48 H 6.692473 8.111260 9.929698 8.104848 5.718840 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967134 4.508146 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490948 6.390440 6.053684 4.763553 4.408174 47 H 4.893986 6.873572 5.987126 4.914531 4.827105 48 H 3.557200 5.135109 4.549721 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778756442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000004 -0.000006 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 386. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000000199 -0.000000076 2 9 0.000000262 0.000000691 0.000000374 3 9 0.000000121 0.000000637 0.000000091 4 8 -0.000000018 0.000000031 0.000000016 5 7 0.000000221 -0.000000091 0.000000443 6 7 0.000000251 -0.000000160 0.000000425 7 7 0.000000625 -0.000000131 0.000000635 8 7 -0.000000144 -0.000000038 -0.000000313 9 7 -0.000000434 -0.000001500 -0.000000674 10 6 0.000000365 -0.000000369 0.000000495 11 6 0.000000439 -0.000000083 0.000000614 12 6 0.000000265 0.000000059 0.000000301 13 6 0.000000039 0.000000348 0.000000083 14 6 -0.000000011 0.000000365 0.000000040 15 6 -0.000000199 0.000000558 -0.000000200 16 6 -0.000000152 0.000000193 -0.000000178 17 6 -0.000000229 -0.000000073 -0.000000207 18 6 -0.000000233 -0.000000247 -0.000000110 19 6 -0.000000628 -0.000001131 -0.000000803 20 6 -0.000000225 -0.000000486 -0.000000323 21 6 -0.000000209 -0.000000664 -0.000000262 22 6 -0.000000076 -0.000000977 -0.000000486 23 6 -0.000000366 -0.000001009 -0.000000453 24 6 -0.000000424 -0.000000861 -0.000000380 25 6 -0.000000187 -0.000000652 -0.000000431 26 6 0.000000124 0.000000474 0.000000164 27 6 0.000000065 0.000000478 0.000000120 28 6 0.000000058 0.000000667 0.000000286 29 6 0.000000235 0.000000873 0.000000271 30 6 0.000000259 0.000000880 0.000000381 31 6 0.000000260 0.000000649 0.000000382 32 1 0.000000390 -0.000000523 0.000000514 33 1 0.000000477 0.000000258 0.000000585 34 1 -0.000000042 -0.000000042 -0.000000109 35 1 0.000000056 0.000000514 0.000000088 36 1 -0.000000141 -0.000000190 -0.000000217 37 1 -0.000000177 -0.000000576 -0.000000266 38 1 -0.000000283 -0.000001023 -0.000000475 39 1 -0.000000461 -0.000000896 -0.000000601 40 1 -0.000000330 -0.000000448 -0.000000451 41 1 -0.000000003 0.000000319 0.000000010 42 1 0.000000240 0.000001023 0.000000374 43 1 0.000000310 0.000001046 0.000000485 44 1 0.000000311 0.000000252 0.000000407 45 1 0.000000189 -0.000000016 0.000000245 46 1 -0.000000249 0.000000390 -0.000000327 47 1 -0.000000243 0.000000601 -0.000000316 48 1 -0.000000145 0.000000682 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000089 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 126 DE= -2.00D-11 DEPred=-6.10D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00191 0.00285 0.00372 0.00639 0.00822 Eigenvalues --- 0.00903 0.01089 0.01247 0.01657 0.01715 Eigenvalues --- 0.01835 0.01948 0.02021 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02211 0.02227 0.02231 Eigenvalues --- 0.02239 0.02249 0.02259 0.02264 0.02279 Eigenvalues --- 0.02292 0.02307 0.02346 0.02377 0.02452 Eigenvalues --- 0.02521 0.02734 0.03337 0.03412 0.04440 Eigenvalues --- 0.04928 0.05052 0.05176 0.05554 0.05582 Eigenvalues --- 0.05618 0.06107 0.06634 0.06974 0.07283 Eigenvalues --- 0.07562 0.08477 0.08650 0.09605 0.12576 Eigenvalues --- 0.14979 0.15704 0.15863 0.15930 0.15974 Eigenvalues --- 0.15993 0.16002 0.16003 0.16006 0.16018 Eigenvalues --- 0.16049 0.16122 0.16242 0.17408 0.18107 Eigenvalues --- 0.19148 0.19358 0.21220 0.21954 0.22251 Eigenvalues --- 0.22835 0.22964 0.23444 0.23589 0.23792 Eigenvalues --- 0.24076 0.24226 0.24773 0.24910 0.25023 Eigenvalues --- 0.25049 0.25113 0.25763 0.26129 0.26742 Eigenvalues --- 0.28216 0.29308 0.29611 0.30144 0.30988 Eigenvalues --- 0.33090 0.33731 0.34353 0.34533 0.34709 Eigenvalues --- 0.34734 0.34975 0.35127 0.35473 0.35485 Eigenvalues --- 0.35533 0.35576 0.35593 0.35627 0.35652 Eigenvalues --- 0.35992 0.36072 0.36258 0.36511 0.37194 Eigenvalues --- 0.38614 0.40607 0.40763 0.42744 0.43070 Eigenvalues --- 0.43508 0.44141 0.45958 0.46149 0.46743 Eigenvalues --- 0.47281 0.47402 0.47775 0.47865 0.48199 Eigenvalues --- 0.48574 0.49460 0.50713 0.51838 0.52223 Eigenvalues --- 0.52615 0.53925 0.54442 0.57183 0.60769 Eigenvalues --- 0.66368 0.67290 1.30049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.04082380D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22046 0.77954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 -0.00000 0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 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0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.878671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927014 6.670890 2 9 0 -1.997753 10.815096 2.821752 3 9 0 2.359738 9.388037 -0.061917 4 8 0 1.085625 8.421235 4.461232 5 7 0 1.126777 11.192982 5.092106 6 7 0 2.133680 10.914646 5.950879 7 7 0 2.715834 12.606089 4.574902 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766031 4.254083 11.994210 10 6 0 3.058711 11.785215 5.601506 11 6 0 1.495595 12.200622 4.282500 12 6 0 -0.102808 10.427995 5.112371 13 6 0 -0.055574 9.191727 4.175586 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363220 7.113830 3.443057 16 6 0 -1.475575 7.878473 5.801367 17 6 0 -2.192676 7.231309 8.033135 18 6 0 -0.873236 7.015046 7.765430 19 6 0 2.984003 4.723210 11.281813 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114155 6.374109 10.060770 22 6 0 0.817834 5.812376 10.915237 23 6 0 2.013698 5.303869 10.399542 24 6 0 2.264843 5.364911 9.026423 25 6 0 1.323782 5.925813 8.179837 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174695 9.300934 1.960737 28 6 0 1.276525 9.742008 0.653129 29 6 0 0.310459 10.530605 0.055140 30 6 0 -0.801523 10.887486 0.807239 31 6 0 -0.900505 10.445494 2.113007 32 1 0 4.012343 11.835279 6.107990 33 1 0 0.851224 12.602844 3.514216 34 1 0 0.925571 7.985647 5.320492 35 1 0 -2.207848 8.969394 4.137415 36 1 0 -2.742834 7.006203 8.933921 37 1 0 -1.027340 6.785485 10.475281 38 1 0 0.628398 5.772787 11.981486 39 1 0 3.192728 4.971106 8.628302 40 1 0 1.513374 5.968242 7.114584 41 1 0 1.952439 8.686506 2.392888 42 1 0 0.429438 10.854613 -0.971498 43 1 0 -1.592426 11.502728 0.395402 44 1 0 -0.928564 11.082707 4.834571 45 1 0 -0.245206 10.104486 6.142787 46 1 0 -0.478095 6.499645 3.616350 47 1 0 -2.251517 6.506137 3.627330 48 1 0 -1.372649 7.422601 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476901 3.880721 5.598389 2.842934 0.000000 6 N 5.963127 5.183637 6.207685 3.087810 1.352338 7 N 7.660953 5.338454 5.655330 4.492606 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369514 9 N 9.342946 12.664995 13.178974 9.016402 10.136717 10 C 7.242496 5.851153 6.189457 4.063208 2.083890 11 C 6.630857 4.031991 5.247031 3.805757 1.344183 12 C 4.116104 2.997934 5.823993 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699058 3.806314 5.596183 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273319 17 C 1.718774 6.327720 9.534454 4.992161 5.946702 18 C 2.540405 6.335999 8.794917 4.090505 5.348071 19 C 8.188604 11.554290 12.281308 7.987462 9.144382 20 C 3.985330 7.619286 9.498261 4.765175 6.046811 21 C 4.700654 8.699063 10.847704 6.081531 7.032004 22 C 6.073185 9.922663 11.647348 6.966494 7.934432 23 C 6.759169 10.192559 11.235759 6.770732 7.977290 24 C 6.291675 9.293664 9.939440 5.618953 7.123233 25 C 4.977412 7.977892 8.999261 4.484626 6.108679 26 C 5.271429 2.370688 3.620220 2.358994 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145497 30 C 6.919362 2.344028 3.605184 4.795351 4.708689 31 C 5.605981 1.357526 4.059273 3.681915 3.680168 32 H 8.027210 6.925417 6.840164 4.788861 3.125870 33 H 6.817616 3.433981 5.039774 4.293907 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221745 35 H 2.845341 2.276341 6.218720 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055110 6.874776 37 H 4.424469 8.703791 11.370053 6.580963 7.283188 38 H 6.770437 10.780644 12.692956 7.986085 8.780117 39 H 7.115401 9.737010 9.783816 5.805838 7.448798 40 H 4.918651 7.365353 7.994592 3.638739 5.615851 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112943 43 H 7.354135 2.554271 4.505625 5.761816 5.435902 44 H 4.186255 2.294825 6.136809 3.358537 2.074346 45 H 3.532782 3.821737 6.767376 2.726182 2.042325 46 H 4.196416 4.643692 5.470443 2.617547 5.175025 47 H 3.436252 4.390955 6.571116 3.936942 5.960281 48 H 4.593227 3.475724 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140543 11.220742 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903784 0.000000 11 C 2.200994 1.318668 5.660002 11.303665 2.087024 12 C 2.437581 3.602458 3.365350 10.022216 3.475125 13 C 3.303476 4.415657 2.969721 10.005792 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934310 3.180424 10.373504 6.784851 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051456 8.058604 2.302734 7.749850 7.363962 18 C 5.247955 7.370254 1.381593 6.857718 6.549602 19 C 8.214365 10.353470 6.488914 1.157220 9.063299 20 C 5.621255 7.855848 2.467293 5.384142 6.838743 21 C 6.523837 8.771611 3.729672 4.825820 7.696245 22 C 7.239438 9.484554 4.874556 3.504900 8.302534 23 C 7.161412 9.367061 5.086922 2.591465 8.131485 24 C 6.346316 8.511996 4.253891 3.506461 7.319876 25 C 5.523825 7.717476 2.875532 4.827910 6.632523 26 C 4.034168 4.378969 4.429816 11.345653 4.667254 27 C 4.409643 4.486983 5.192895 11.526331 4.793366 28 C 5.493264 5.065064 6.538875 12.842705 5.642456 29 C 6.183151 5.524646 7.208201 13.923976 6.315782 30 C 5.922262 5.433294 6.683942 13.784517 6.220315 31 C 4.914839 4.879242 5.358007 12.559789 5.444250 32 H 2.098004 2.150684 6.344553 9.601187 1.080948 33 H 3.229866 2.145189 6.157199 12.251866 3.146155 34 H 3.230472 5.010930 1.933013 8.156672 4.366459 35 H 5.091319 6.136741 3.316961 10.938492 6.148907 36 H 6.924945 8.953034 3.344976 7.700965 8.222035 37 H 6.892912 9.094242 4.065644 5.629524 8.089919 38 H 8.066772 10.291204 5.831111 3.485881 9.097245 39 H 6.604230 8.657392 4.894090 3.488859 7.457315 40 H 5.119170 7.208114 2.530723 5.641237 6.206017 41 H 4.201995 4.550504 4.944997 10.729440 4.595766 42 H 7.129330 6.249627 8.280944 14.926803 7.140271 43 H 6.715134 6.103010 7.438729 14.689733 6.986872 44 H 3.263699 3.958504 4.077598 10.951245 4.120688 45 H 2.520374 4.181391 2.755491 9.195454 3.746158 46 H 5.635924 6.957633 3.005706 9.656277 6.662364 47 H 6.638057 7.923502 3.472890 10.549280 7.743679 48 H 6.092836 6.951968 4.187345 11.338537 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481720 17 C 7.236344 4.808036 4.826088 3.916754 4.665899 18 C 6.680746 4.390957 4.277089 3.673236 4.351178 19 C 10.349755 8.951814 8.927773 8.921264 9.276827 20 C 7.383735 5.363035 5.287828 4.937675 5.488935 21 C 8.362294 6.396934 6.525166 6.143799 6.775063 22 C 9.233755 7.471597 7.589845 7.341021 7.892037 23 C 9.233192 7.660968 7.624628 7.539662 7.941802 24 C 8.356045 6.823517 6.599960 6.600224 6.884441 25 C 7.388638 5.631530 5.348162 5.240417 5.573908 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728505 3.582608 2.535950 3.621159 3.663565 28 C 4.389203 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347948 5.118542 5.094461 30 C 4.367897 4.385602 3.844191 4.417132 4.637188 31 C 3.678107 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633790 7.634830 33 H 1.080397 2.862560 3.591019 4.876494 5.919299 34 H 4.378169 2.658183 1.930824 2.489939 3.085999 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159778 5.769110 5.885544 4.952577 5.662553 37 H 8.604618 6.548544 6.813258 6.306126 7.047893 38 H 10.066950 8.330087 8.549213 8.270338 8.869595 39 H 8.604194 7.280107 6.942031 7.076631 7.227358 40 H 6.845698 5.148815 4.635748 4.618395 4.802841 41 H 4.016012 3.827847 2.732284 3.865170 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057671 43 H 5.013229 5.061997 4.689608 5.088483 5.348192 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069625 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612004 11.484813 7.766190 32 H 6.772560 7.962725 7.060499 8.854798 7.138081 33 H 5.741493 7.651101 7.229805 11.268227 8.081978 34 H 2.451169 4.201300 3.186769 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786973 6.927985 42 H 7.639254 10.054215 9.631882 13.937846 10.623508 43 H 6.509481 8.771561 8.658743 13.616883 9.865588 44 H 3.391317 5.163531 5.013867 9.865004 6.126694 45 H 2.566225 3.952366 3.545706 8.111442 4.479858 46 H 2.769555 4.794070 4.199600 8.596579 5.102672 47 H 2.685485 4.465473 4.391186 9.443548 5.585744 48 H 3.436835 5.699227 5.407531 10.257518 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075598 9.032092 7.931295 6.723578 27 C 8.708500 9.616676 9.375174 8.161165 7.077490 28 C 10.088629 10.998329 10.734666 9.499884 8.439010 29 C 10.842942 11.851617 11.714369 10.535081 9.393701 30 C 10.318473 11.425878 11.450525 10.366119 9.137303 31 C 8.964455 10.094440 10.178189 9.144784 7.885517 32 H 7.904229 8.342054 8.066679 7.310039 6.814887 33 H 9.087710 10.044236 10.101193 9.207085 8.159293 34 H 5.113543 6.002990 5.845742 4.732423 3.546454 35 H 6.797440 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271300 9.065229 8.692094 7.425253 6.442469 42 H 11.919789 12.917797 12.752301 11.552661 10.432634 43 H 11.041166 12.200671 12.309053 11.271461 10.010178 44 H 7.081477 8.234123 8.545219 7.775774 6.546557 45 H 5.411421 6.506038 6.802097 6.089274 4.906383 46 H 6.455909 7.444832 7.324657 6.170917 4.939783 47 H 6.780479 7.938249 8.093229 7.130926 5.817633 48 H 7.837400 8.942072 8.944593 7.837212 6.554281 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628042 6.451510 7.214091 7.222852 33 H 3.154585 3.663405 4.068302 4.068392 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092297 36 H 7.308899 8.320945 9.602676 10.028796 9.212817 37 H 8.334125 9.147344 10.513015 11.153249 10.504687 38 H 10.051031 10.637748 12.021084 12.844285 12.372091 39 H 8.156043 8.202213 9.488768 10.616714 10.588986 40 H 5.909367 6.146843 7.486508 8.491049 8.327083 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913690 4.968194 4.034062 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672602 3.194832 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482860 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996797 4.958495 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857974 8.771446 8.579793 5.241505 5.210259 37 H 9.129040 8.364930 9.264292 5.641462 6.806732 38 H 11.025362 9.094111 10.880901 7.025234 8.932639 39 H 9.443122 7.358031 9.480504 5.016879 8.082116 40 H 7.133609 6.456020 7.577535 2.763006 5.631868 41 H 3.363282 5.287718 4.219924 3.180649 4.520109 42 H 3.383830 7.994877 4.832789 6.932983 6.050647 43 H 2.132291 8.009849 4.112017 6.554897 4.560612 44 H 2.795306 5.157570 2.687341 3.642213 2.566844 45 H 4.096930 4.596039 3.788580 2.556631 3.026866 46 H 4.243607 7.405491 6.247125 2.661312 3.059937 47 H 4.431359 8.590074 6.841758 3.892254 2.515895 48 H 3.072645 7.889572 5.747167 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821453 10.108613 7.363621 5.465909 42 H 11.090126 12.235553 13.915615 11.593429 9.509799 43 H 9.718460 11.143413 13.114939 11.547313 9.242507 44 H 6.059218 7.091790 9.038682 8.290303 6.108950 45 H 4.860857 5.513438 7.322377 6.659487 4.598424 46 H 5.801914 6.886821 8.469247 6.397737 4.060293 47 H 5.352696 6.962117 8.866997 7.550222 5.159911 48 H 6.692476 8.111261 9.929696 8.104838 5.718830 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763554 4.408175 47 H 4.893987 6.873573 5.987127 4.914532 4.827103 48 H 3.557201 5.135109 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780013216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 0.000004 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2319 2118. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000203 -0.000000073 2 9 0.000000252 0.000000706 0.000000384 3 9 0.000000069 0.000000642 0.000000131 4 8 -0.000000026 0.000000069 -0.000000027 5 7 0.000000261 -0.000000089 0.000000434 6 7 0.000000317 -0.000000301 0.000000369 7 7 0.000000518 -0.000000139 0.000000677 8 7 -0.000000143 -0.000000059 -0.000000174 9 7 -0.000000460 -0.000001478 -0.000000686 10 6 0.000000381 -0.000000325 0.000000473 11 6 0.000000475 0.000000056 0.000000593 12 6 0.000000230 0.000000127 0.000000317 13 6 0.000000078 0.000000237 0.000000130 14 6 -0.000000022 0.000000391 -0.000000031 15 6 -0.000000193 0.000000526 -0.000000220 16 6 -0.000000061 0.000000160 -0.000000096 17 6 -0.000000143 -0.000000110 -0.000000188 18 6 -0.000000176 -0.000000221 -0.000000249 19 6 -0.000000485 -0.000001216 -0.000000684 20 6 -0.000000242 -0.000000488 -0.000000340 21 6 -0.000000234 -0.000000701 -0.000000320 22 6 -0.000000267 -0.000000952 -0.000000441 23 6 -0.000000351 -0.000001007 -0.000000500 24 6 -0.000000365 -0.000000806 -0.000000491 25 6 -0.000000274 -0.000000554 -0.000000428 26 6 0.000000127 0.000000471 0.000000178 27 6 0.000000073 0.000000460 0.000000116 28 6 0.000000119 0.000000668 0.000000177 29 6 0.000000215 0.000000864 0.000000329 30 6 0.000000268 0.000000886 0.000000377 31 6 0.000000220 0.000000686 0.000000309 32 1 0.000000391 -0.000000552 0.000000507 33 1 0.000000471 0.000000256 0.000000636 34 1 -0.000000070 -0.000000042 -0.000000094 35 1 0.000000052 0.000000522 0.000000088 36 1 -0.000000161 -0.000000187 -0.000000227 37 1 -0.000000187 -0.000000644 -0.000000273 38 1 -0.000000300 -0.000001087 -0.000000455 39 1 -0.000000413 -0.000000846 -0.000000587 40 1 -0.000000300 -0.000000404 -0.000000415 41 1 0.000000001 0.000000295 0.000000023 42 1 0.000000248 0.000001022 0.000000376 43 1 0.000000328 0.000001048 0.000000493 44 1 0.000000309 0.000000250 0.000000423 45 1 0.000000191 -0.000000037 0.000000254 46 1 -0.000000249 0.000000393 -0.000000320 47 1 -0.000000250 0.000000609 -0.000000311 48 1 -0.000000150 0.000000697 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000445 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 0.000000011 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 127 DE= -5.00D-12 DEPred=-2.88D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00354 0.00380 0.00540 0.00809 Eigenvalues --- 0.00881 0.01029 0.01251 0.01659 0.01703 Eigenvalues --- 0.01834 0.01949 0.02027 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02225 0.02231 Eigenvalues --- 0.02237 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02289 0.02307 0.02347 0.02379 0.02445 Eigenvalues --- 0.02522 0.02727 0.03334 0.03415 0.04415 Eigenvalues --- 0.04920 0.05079 0.05168 0.05550 0.05587 Eigenvalues --- 0.05619 0.06086 0.06632 0.06995 0.07292 Eigenvalues --- 0.07389 0.08475 0.08660 0.09583 0.12564 Eigenvalues --- 0.14977 0.15684 0.15861 0.15898 0.15974 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16048 0.16080 0.16190 0.17412 0.18104 Eigenvalues --- 0.19138 0.19219 0.20885 0.21949 0.22194 Eigenvalues --- 0.22760 0.22968 0.23228 0.23578 0.23825 Eigenvalues --- 0.24043 0.24171 0.24770 0.24878 0.25005 Eigenvalues --- 0.25058 0.25113 0.25763 0.26131 0.26694 Eigenvalues --- 0.28158 0.29304 0.29613 0.30120 0.30971 Eigenvalues --- 0.33090 0.33733 0.34337 0.34531 0.34709 Eigenvalues --- 0.34734 0.34969 0.35122 0.35467 0.35491 Eigenvalues --- 0.35534 0.35573 0.35594 0.35628 0.35648 Eigenvalues --- 0.35985 0.36069 0.36245 0.36506 0.37235 Eigenvalues --- 0.38624 0.40645 0.40741 0.42741 0.43105 Eigenvalues --- 0.43478 0.43984 0.45961 0.46150 0.46613 Eigenvalues --- 0.47272 0.47358 0.47760 0.47868 0.48176 Eigenvalues --- 0.48572 0.49450 0.50711 0.51732 0.52116 Eigenvalues --- 0.52540 0.53898 0.54320 0.56642 0.60586 Eigenvalues --- 0.65695 0.67288 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.40181290D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83145273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 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-0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.704439D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927012 6.670889 2 9 0 -1.997752 10.815099 2.821753 3 9 0 2.359735 9.388035 -0.061918 4 8 0 1.085624 8.421232 4.461231 5 7 0 1.126780 11.192980 5.092104 6 7 0 2.133686 10.914642 5.950874 7 7 0 2.715835 12.606089 4.574901 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766031 4.254087 11.994213 10 6 0 3.058715 11.785212 5.601500 11 6 0 1.495596 12.200622 4.282500 12 6 0 -0.102805 10.427993 5.112372 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363223 7.113832 3.443056 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192677 7.231306 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984003 4.723214 11.281815 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114160 6.374100 10.060769 22 6 0 0.817829 5.812369 10.915237 23 6 0 2.013697 5.303872 10.399544 24 6 0 2.264847 5.364922 9.026426 25 6 0 1.323786 5.925823 8.179839 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174694 9.300933 1.960736 28 6 0 1.276524 9.742006 0.653128 29 6 0 0.310458 10.530605 0.055140 30 6 0 -0.801523 10.887487 0.807240 31 6 0 -0.900505 10.445495 2.113008 32 1 0 4.012349 11.835274 6.107982 33 1 0 0.851223 12.602847 3.514219 34 1 0 0.925571 7.985646 5.320491 35 1 0 -2.207848 8.969396 4.137416 36 1 0 -2.742836 7.006199 8.933919 37 1 0 -1.027349 6.785469 10.475279 38 1 0 0.628389 5.772774 11.981485 39 1 0 3.192736 4.971124 8.628306 40 1 0 1.513381 5.968258 7.114588 41 1 0 1.952438 8.686503 2.392886 42 1 0 0.429437 10.854614 -0.971498 43 1 0 -1.592425 11.502730 0.395404 44 1 0 -0.928561 11.082706 4.834573 45 1 0 -0.245201 10.104484 6.142788 46 1 0 -0.478099 6.499645 3.616349 47 1 0 -2.251521 6.506139 3.627331 48 1 0 -1.372652 7.422603 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476905 3.880720 5.598389 2.842935 0.000000 6 N 5.963132 5.183636 6.207681 3.087809 1.352338 7 N 7.660957 5.338453 5.655331 4.492609 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369513 9 N 9.342946 12.664994 13.178975 9.016402 10.136715 10 C 7.242501 5.851152 6.189454 4.063209 2.083890 11 C 6.630860 4.031989 5.247033 3.805760 1.344183 12 C 4.116108 2.997934 5.823993 2.421454 1.448273 13 C 4.044526 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699056 3.806313 5.596183 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273320 17 C 1.718774 6.327721 9.534454 4.992162 5.946706 18 C 2.540405 6.335999 8.794918 4.090505 5.348072 19 C 8.188604 11.554289 12.281309 7.987463 9.144379 20 C 3.985330 7.619285 9.498262 4.765176 6.046811 21 C 4.700653 8.699065 10.847708 6.081535 7.032010 22 C 6.073184 9.922665 11.647351 6.966497 7.934437 23 C 6.759169 10.192559 11.235761 6.770732 7.977288 24 C 6.291675 9.293661 9.939439 5.618951 7.123226 25 C 4.977413 7.977889 8.999259 4.484622 6.108671 26 C 5.271430 2.370688 3.620220 2.358994 3.017029 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832708 3.614266 2.349193 4.946107 5.145496 30 C 6.919363 2.344028 3.605184 4.795351 4.708688 31 C 5.605982 1.357526 4.059273 3.681915 3.680167 32 H 8.027216 6.925415 6.840160 4.788862 3.125869 33 H 6.817617 3.433979 5.039781 4.293911 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221744 35 H 2.845341 2.276341 6.218721 3.354444 4.120133 36 H 2.454348 7.240265 10.612939 6.055111 6.874780 37 H 4.424468 8.703795 11.370058 6.580969 7.283199 38 H 6.770437 10.780647 12.692960 7.986090 8.780125 39 H 7.115402 9.737005 9.783813 5.805833 7.448785 40 H 4.918652 7.365348 7.994588 3.638731 5.615837 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112941 43 H 7.354135 2.554271 4.505625 5.761816 5.435901 44 H 4.186258 2.294826 6.136810 3.358537 2.074346 45 H 3.532787 3.821738 6.767376 2.726182 2.042325 46 H 4.196414 4.643691 5.470443 2.617547 5.175025 47 H 3.436249 4.390955 6.571116 3.936942 5.960282 48 H 4.593225 3.475724 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421713 0.000000 9 N 9.140541 11.220741 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903783 0.000000 11 C 2.200994 1.318668 5.660002 11.303663 2.087024 12 C 2.437581 3.602458 3.365348 10.022213 3.475126 13 C 3.303475 4.415658 2.969721 10.005792 4.296301 14 C 4.612444 5.899014 2.477097 10.046992 5.730594 15 C 5.741401 6.934311 3.180426 10.373508 6.784852 16 C 4.718839 6.436031 1.300248 8.886053 5.988518 17 C 6.051462 8.058608 2.302734 7.749850 7.363968 18 C 5.247957 7.370257 1.381593 6.857718 6.549606 19 C 8.214363 10.353470 6.488914 1.157220 9.063299 20 C 5.621257 7.855850 2.467293 5.384142 6.838746 21 C 6.523846 8.771619 3.729673 4.825820 7.696255 22 C 7.239445 9.484562 4.874557 3.504900 8.302543 23 C 7.161411 9.367061 5.086922 2.591465 8.131485 24 C 6.346307 8.511989 4.253890 3.506461 7.319868 25 C 5.523816 7.717469 2.875532 4.827910 6.632515 26 C 4.034166 4.378970 4.429816 11.345653 4.667253 27 C 4.409640 4.486984 5.192895 11.526332 4.793364 28 C 5.493260 5.065065 6.538875 12.842706 5.642453 29 C 6.183148 5.524646 7.208201 13.923977 6.315779 30 C 5.922260 5.433293 6.683942 13.784517 6.220312 31 C 4.914837 4.879241 5.358007 12.559789 5.444249 32 H 2.098004 2.150684 6.344554 9.601187 1.080948 33 H 3.229866 2.145189 6.157198 12.251865 3.146155 34 H 3.230471 5.010932 1.933013 8.156672 4.366460 35 H 5.091319 6.136740 3.316961 10.938492 6.148906 36 H 6.924951 8.953038 3.344976 7.700965 8.222042 37 H 6.892928 9.094257 4.065645 5.629524 8.089936 38 H 8.066784 10.291216 5.831112 3.485881 9.097258 39 H 6.604214 8.657380 4.894090 3.488859 7.457300 40 H 5.119153 7.208100 2.530722 5.641237 6.206001 41 H 4.201991 4.550507 4.944997 10.729441 4.595765 42 H 7.129327 6.249626 8.280944 14.926804 7.140268 43 H 6.715132 6.103008 7.438729 14.689733 6.986870 44 H 3.263699 3.958504 4.077596 10.951241 4.120688 45 H 2.520375 4.181391 2.755489 9.195450 3.746158 46 H 5.635923 6.957636 3.005709 9.656282 6.662365 47 H 6.638057 7.923503 3.472892 10.549284 7.743679 48 H 6.092835 6.951969 4.187346 11.338540 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236347 4.808038 4.826089 3.916754 4.665898 18 C 6.680747 4.390957 4.277090 3.673236 4.351179 19 C 10.349754 8.951811 8.927773 8.921265 9.276830 20 C 7.383736 5.363033 5.287828 4.937675 5.488937 21 C 8.362300 6.396938 6.525169 6.143801 6.775064 22 C 9.233761 7.471599 7.589847 7.341022 7.892039 23 C 9.233191 7.660965 7.624628 7.539663 7.941805 24 C 8.356038 6.823510 6.599957 6.600225 6.884446 25 C 7.388632 5.631523 5.348159 5.240417 5.573911 26 C 3.311831 2.515273 1.525467 2.537207 2.998824 27 C 3.728507 3.582608 2.535950 3.621159 3.663565 28 C 4.389205 4.717836 3.805916 4.764107 4.653952 29 C 4.697242 5.075127 4.347948 5.118542 5.094460 30 C 4.367896 4.385602 3.844191 4.417132 4.637188 31 C 3.678106 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633791 7.634830 33 H 1.080397 2.862560 3.591021 4.876495 5.919301 34 H 4.378171 2.658182 1.930824 2.489939 3.086000 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159782 5.769113 5.885545 4.952577 5.662552 37 H 8.604629 6.548552 6.813263 6.306128 7.047893 38 H 10.066959 8.330092 8.549217 8.270340 8.869596 39 H 8.604183 7.280097 6.942026 7.076630 7.227363 40 H 6.845685 5.148803 4.635742 4.618394 4.802846 41 H 4.016015 3.827847 2.732284 3.865170 3.817035 42 H 5.527471 6.121990 5.430737 6.168616 6.057671 43 H 5.013227 5.061997 4.689609 5.088483 5.348191 44 H 2.725997 1.089814 2.184532 2.816712 4.228146 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069627 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540950 7.384107 28 C 6.127901 8.532494 7.914709 11.877405 8.761555 29 C 6.575930 8.988851 8.556218 12.919438 9.553525 30 C 5.869398 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612005 11.484813 7.766190 32 H 6.772562 7.962731 7.060502 8.854798 7.138084 33 H 5.741493 7.651102 7.229805 11.268226 8.081978 34 H 2.451169 4.201301 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786974 6.927986 42 H 7.639254 10.054215 9.631883 13.937846 10.623509 43 H 6.509481 8.771562 8.658743 13.616883 9.865588 44 H 3.391316 5.163532 5.013866 9.865001 6.126691 45 H 2.566225 3.952369 3.545706 8.111438 4.479856 46 H 2.769555 4.794070 4.199601 8.596583 5.102674 47 H 2.685485 4.465471 4.391187 9.443552 5.585745 48 H 3.436835 5.699226 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075600 9.032092 7.931293 6.723575 27 C 8.708503 9.616679 9.375174 8.161163 7.077488 28 C 10.088632 10.998332 10.734667 9.499882 8.439008 29 C 10.842945 11.851619 11.714369 10.535079 9.393699 30 C 10.318476 11.425880 11.450525 10.366117 9.137301 31 C 8.964458 10.094442 10.178189 9.144781 7.885515 32 H 7.904241 8.342064 8.066680 7.310030 6.814879 33 H 9.087715 10.044240 10.101192 9.207079 8.159288 34 H 5.113546 6.002992 5.845742 4.732421 3.546451 35 H 6.797441 8.066002 8.394745 7.543185 6.170653 36 H 2.929040 4.246079 5.260283 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271304 9.065233 8.692095 7.425251 6.442467 42 H 11.919791 12.917800 12.752302 11.552659 10.432632 43 H 11.041169 12.200673 12.309053 11.271459 10.010176 44 H 7.081479 8.234124 8.545216 7.775766 6.546550 45 H 5.411424 6.506040 6.802093 6.089266 4.906374 46 H 6.455910 7.444833 7.324661 6.170922 4.939788 47 H 6.780478 7.938250 8.093232 7.130932 5.817639 48 H 7.837401 8.942074 8.944596 7.837216 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628039 6.451507 7.214088 7.222848 33 H 3.154589 3.663411 4.068308 4.068395 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044226 4.092298 36 H 7.308900 8.320945 9.602676 10.028797 9.212818 37 H 8.334130 9.147349 10.513020 11.153254 10.504691 38 H 10.051035 10.637752 12.021088 12.844289 12.372094 39 H 8.156039 8.202209 9.488764 10.616711 10.588982 40 H 5.909361 6.146838 7.486504 8.491045 8.327079 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968195 4.034063 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672601 3.194832 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996797 4.958497 0.000000 35 H 2.825994 7.126517 4.790434 3.490808 0.000000 36 H 7.857975 8.771454 8.579794 5.241506 5.210259 37 H 9.129045 8.364949 9.264301 5.641468 6.806734 38 H 11.025366 9.094126 10.880908 7.025238 8.932640 39 H 9.443118 7.358014 9.480494 5.016874 8.082115 40 H 7.133604 6.456003 7.577525 2.762998 5.631867 41 H 3.363282 5.287716 4.219930 3.180649 4.520109 42 H 3.383830 7.994873 4.832792 6.932983 6.050647 43 H 2.132291 8.009846 4.112017 6.554897 4.560613 44 H 2.795307 5.157570 2.687340 3.642212 2.566843 45 H 4.096930 4.596040 3.788580 2.556629 3.026867 46 H 4.243606 7.405491 6.247128 2.661314 3.059937 47 H 4.431359 8.590075 6.841759 3.892255 2.515895 48 H 3.072645 7.889571 5.747169 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708944 2.456762 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821459 10.108618 7.363617 5.465903 42 H 11.090127 12.235558 13.915619 11.593426 9.509795 43 H 9.718461 11.143418 13.114942 11.547309 9.242503 44 H 6.059219 7.091796 9.038685 8.290292 6.108939 45 H 4.860860 5.513447 7.322381 6.659475 4.598410 46 H 5.801913 6.886821 8.469248 6.397744 4.060301 47 H 5.352694 6.962113 8.866996 7.550230 5.159920 48 H 6.692475 8.111261 9.929697 8.104843 5.718835 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967131 4.508144 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763553 4.408175 47 H 4.893987 6.873573 5.987126 4.914532 4.827104 48 H 3.557201 5.135109 4.549720 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779396952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 -0.000002 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 0.000000238 -0.000000058 2 9 0.000000273 0.000000693 0.000000378 3 9 0.000000077 0.000000647 0.000000131 4 8 0.000000014 0.000000058 -0.000000010 5 7 0.000000304 0.000000012 0.000000348 6 7 0.000000330 -0.000000247 0.000000498 7 7 0.000000457 -0.000000203 0.000000613 8 7 -0.000000190 -0.000000102 -0.000000106 9 7 -0.000000463 -0.000001479 -0.000000698 10 6 0.000000382 -0.000000367 0.000000512 11 6 0.000000462 0.000000054 0.000000571 12 6 0.000000228 0.000000054 0.000000298 13 6 0.000000059 0.000000268 0.000000127 14 6 -0.000000029 0.000000372 -0.000000050 15 6 -0.000000182 0.000000545 -0.000000204 16 6 0.000000039 0.000000109 -0.000000028 17 6 -0.000000142 -0.000000104 -0.000000179 18 6 -0.000000102 -0.000000180 -0.000000396 19 6 -0.000000494 -0.000001215 -0.000000678 20 6 -0.000000256 -0.000000491 -0.000000294 21 6 -0.000000232 -0.000000644 -0.000000372 22 6 -0.000000226 -0.000000928 -0.000000454 23 6 -0.000000340 -0.000001014 -0.000000483 24 6 -0.000000395 -0.000000838 -0.000000497 25 6 -0.000000302 -0.000000592 -0.000000436 26 6 0.000000093 0.000000476 0.000000207 27 6 0.000000140 0.000000447 0.000000081 28 6 0.000000101 0.000000669 0.000000196 29 6 0.000000207 0.000000876 0.000000320 30 6 0.000000290 0.000000870 0.000000366 31 6 0.000000158 0.000000725 0.000000309 32 1 0.000000400 -0.000000539 0.000000519 33 1 0.000000492 0.000000237 0.000000642 34 1 -0.000000074 -0.000000058 -0.000000084 35 1 0.000000027 0.000000536 0.000000077 36 1 -0.000000163 -0.000000182 -0.000000221 37 1 -0.000000163 -0.000000607 -0.000000266 38 1 -0.000000287 -0.000001048 -0.000000436 39 1 -0.000000431 -0.000000889 -0.000000594 40 1 -0.000000318 -0.000000436 -0.000000413 41 1 0.000000004 0.000000303 0.000000024 42 1 0.000000242 0.000001019 0.000000385 43 1 0.000000328 0.000001037 0.000000495 44 1 0.000000289 0.000000266 0.000000399 45 1 0.000000193 -0.000000039 0.000000272 46 1 -0.000000250 0.000000393 -0.000000319 47 1 -0.000000256 0.000000603 -0.000000309 48 1 -0.000000148 0.000000696 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000059 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 128 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00231 0.00285 0.00372 0.00599 0.00817 Eigenvalues --- 0.00894 0.01056 0.01247 0.01658 0.01706 Eigenvalues --- 0.01835 0.01946 0.02021 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02211 0.02226 0.02231 Eigenvalues --- 0.02238 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02290 0.02307 0.02346 0.02372 0.02446 Eigenvalues --- 0.02521 0.02733 0.03335 0.03417 0.04431 Eigenvalues --- 0.04924 0.05053 0.05173 0.05552 0.05585 Eigenvalues --- 0.05619 0.06099 0.06633 0.06982 0.07286 Eigenvalues --- 0.07482 0.08476 0.08655 0.09594 0.12568 Eigenvalues --- 0.14980 0.15697 0.15862 0.15918 0.15975 Eigenvalues --- 0.15995 0.16002 0.16002 0.16007 0.16017 Eigenvalues --- 0.16049 0.16107 0.16214 0.17412 0.18102 Eigenvalues --- 0.19144 0.19304 0.21099 0.21960 0.22248 Eigenvalues --- 0.22852 0.22968 0.23300 0.23575 0.23802 Eigenvalues --- 0.24054 0.24183 0.24773 0.24882 0.25005 Eigenvalues --- 0.25070 0.25107 0.25765 0.26140 0.26712 Eigenvalues --- 0.28177 0.29306 0.29611 0.30118 0.30965 Eigenvalues --- 0.33090 0.33739 0.34351 0.34535 0.34709 Eigenvalues --- 0.34735 0.34976 0.35123 0.35469 0.35494 Eigenvalues --- 0.35535 0.35573 0.35594 0.35634 0.35648 Eigenvalues --- 0.35986 0.36069 0.36250 0.36515 0.37244 Eigenvalues --- 0.38644 0.40630 0.40755 0.42751 0.43106 Eigenvalues --- 0.43478 0.44083 0.45969 0.46151 0.46648 Eigenvalues --- 0.47282 0.47417 0.47756 0.47868 0.48211 Eigenvalues --- 0.48574 0.49453 0.50725 0.51875 0.52170 Eigenvalues --- 0.52613 0.53932 0.54410 0.56901 0.60719 Eigenvalues --- 0.66095 0.67291 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-9.42710323D-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= 2.30571022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 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2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09016 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07446 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 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-3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.109739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927030 6.670898 2 9 0 -1.997774 10.815073 2.821725 3 9 0 2.359760 9.388056 -0.061900 4 8 0 1.085623 8.421263 4.461244 5 7 0 1.126751 11.192993 5.092121 6 7 0 2.133614 10.914683 5.950951 7 7 0 2.715842 12.606068 4.574936 8 7 0 -0.490482 7.381934 6.489614 9 7 0 3.766039 4.254052 11.994180 10 6 0 3.058666 11.785232 5.601587 11 6 0 1.495614 12.200598 4.282493 12 6 0 -0.102837 10.428012 5.112361 13 6 0 -0.055583 9.191737 4.175585 14 6 0 -1.349484 8.336412 4.371338 15 6 0 -1.363203 7.113824 3.443057 16 6 0 -1.475574 7.878474 5.801365 17 6 0 -2.192665 7.231327 8.033141 18 6 0 -0.873229 7.015053 7.765428 19 6 0 2.984011 4.723187 11.281788 20 6 0 0.122021 6.432876 8.683164 21 6 0 -0.114107 6.374179 10.060772 22 6 0 0.817882 5.812439 10.915234 23 6 0 2.013706 5.303855 10.399523 24 6 0 2.264812 5.364828 9.026394 25 6 0 1.323752 5.925740 8.179813 26 6 0 0.065309 9.651164 2.725977 27 6 0 1.174702 9.300948 1.960744 28 6 0 1.276537 9.742016 0.653135 29 6 0 0.310465 10.530598 0.055134 30 6 0 -0.801528 10.887468 0.807222 31 6 0 -0.900515 10.445482 2.112992 32 1 0 4.012275 11.835309 6.108114 33 1 0 0.851282 12.602795 3.514163 34 1 0 0.925565 7.985669 5.320501 35 1 0 -2.207854 8.969381 4.137406 36 1 0 -2.742818 7.006226 8.933932 37 1 0 -1.027260 6.785617 10.475293 38 1 0 0.628477 5.772904 11.981491 39 1 0 3.192667 4.970962 8.628261 40 1 0 1.513313 5.968117 7.114553 41 1 0 1.952450 8.686531 2.392905 42 1 0 0.429449 10.854603 -0.971504 43 1 0 -1.592435 11.502698 0.395376 44 1 0 -0.928586 11.082724 4.834537 45 1 0 -0.245260 10.104511 6.142776 46 1 0 -0.478071 6.499650 3.616354 47 1 0 -2.251494 6.506120 3.627331 48 1 0 -1.372634 7.422591 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714434 5.416620 0.000000 4 O 4.650600 4.233874 4.797598 0.000000 5 N 5.476872 3.880745 5.598396 2.842918 0.000000 6 N 5.963066 5.183661 6.207746 3.087823 1.352337 7 N 7.660925 5.338501 5.655319 4.492564 2.188486 8 N 2.551573 5.245167 7.420966 2.771028 4.369508 9 N 9.342944 12.665009 13.178949 9.016396 10.136723 10 C 7.242443 5.851190 6.189508 4.063197 2.083890 11 C 6.630845 4.032032 5.246988 3.805709 1.344183 12 C 4.116087 2.997935 5.823991 2.421453 1.448272 13 C 4.044517 2.870585 4.881465 1.406266 2.498595 14 C 2.846561 2.994218 5.875206 2.438243 3.848548 15 C 3.699073 3.806307 5.596187 2.956831 5.055581 16 C 1.735330 4.215988 7.167043 2.941135 4.273308 17 C 1.718775 6.327722 9.534450 4.992151 5.946673 18 C 2.540405 6.336004 8.794909 4.090496 5.348052 19 C 8.188602 11.554303 12.281285 7.987456 9.144385 20 C 3.985330 7.619294 9.498247 4.765167 6.046799 21 C 4.700657 8.699054 10.847671 6.081498 7.031941 22 C 6.073187 9.922658 11.647313 6.966465 7.934381 23 C 6.759167 10.192571 11.235739 6.770725 7.977289 24 C 6.291670 9.293692 9.939440 5.618974 7.123285 25 C 4.977407 7.977921 8.999266 4.484651 6.108732 26 C 5.271426 2.370688 3.620220 2.358994 3.017041 27 C 6.426981 3.619180 2.345856 2.652222 3.658914 28 C 7.589228 4.071283 1.345338 4.035162 4.672512 29 C 7.832710 3.614266 2.349193 4.946107 5.145515 30 C 6.919364 2.344028 3.605184 4.795351 4.708712 31 C 5.605981 1.357526 4.059273 3.681915 3.680189 32 H 8.027144 6.925455 6.840243 4.788860 3.125869 33 H 6.817627 3.434027 5.039670 4.293843 2.133864 34 H 4.129590 4.774444 5.744026 0.976566 3.221733 35 H 2.845341 2.276341 6.218726 3.354445 4.120136 36 H 2.454350 7.240267 10.612935 6.055099 6.874742 37 H 4.424475 8.703764 11.370005 6.580911 7.283080 38 H 6.770442 10.780629 12.692909 7.986044 8.780037 39 H 7.115395 9.737051 9.783831 5.805879 7.448889 40 H 4.918642 7.365398 7.994619 3.638804 5.615958 41 H 6.570624 4.507643 2.585363 2.258270 3.774903 42 H 8.864413 4.503506 2.589255 5.988862 6.112961 43 H 7.354138 2.554271 4.505625 5.761816 5.435928 44 H 4.186261 2.294823 6.136791 3.358536 2.074348 45 H 3.532744 3.821725 6.767381 2.726193 2.042323 46 H 4.196432 4.643684 5.470441 2.617551 5.175017 47 H 3.436275 4.390950 6.571121 3.936944 5.960279 48 H 4.593240 3.475713 4.882348 3.362101 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433549 6.421689 0.000000 9 N 9.140538 11.220707 7.629015 0.000000 10 C 1.317434 1.358423 5.724865 9.903751 0.000000 11 C 2.200994 1.318668 5.659990 11.303652 2.087024 12 C 2.437579 3.602458 3.365366 10.022246 3.475125 13 C 3.303490 4.415646 2.969724 10.005797 4.296306 14 C 4.612442 5.899007 2.477096 10.046987 5.730589 15 C 5.741410 6.934299 3.180414 10.373482 6.784853 16 C 4.718811 6.436011 1.300248 8.886051 5.988489 17 C 6.051389 8.058565 2.302734 7.749848 7.363897 18 C 5.247908 7.370218 1.381592 6.857717 6.549550 19 C 8.214355 10.353434 6.488911 1.157220 9.063263 20 C 5.621217 7.855809 2.467292 5.384141 6.838692 21 C 6.523730 8.771514 3.729665 4.825820 7.696124 22 C 7.239347 9.484462 4.874551 3.504900 8.302422 23 C 7.161394 9.367023 5.086920 2.591465 8.131444 24 C 6.346373 8.512018 4.253894 3.506460 7.319911 25 C 5.523881 7.717502 2.875538 4.827909 6.632558 26 C 4.034206 4.378976 4.429816 11.345651 4.667287 27 C 4.409694 4.486973 5.192891 11.526319 4.793404 28 C 5.493321 5.065068 6.538871 12.842689 5.642507 29 C 6.183207 5.524674 7.208199 13.923966 6.315841 30 C 5.922309 5.433336 6.683943 13.784517 6.220371 31 C 4.914877 4.879277 5.358010 12.559793 5.444294 32 H 2.098004 2.150684 6.344518 9.601138 1.080948 33 H 3.229865 2.145189 6.157193 12.251857 3.146155 34 H 3.230476 5.010893 1.933006 8.156669 4.366441 35 H 5.091315 6.136751 3.316962 10.938493 6.148909 36 H 6.924867 8.952990 3.344975 7.700961 8.221960 37 H 6.892748 9.094101 4.065632 5.629526 8.089744 38 H 8.066644 10.291078 5.831103 3.485881 9.097092 39 H 6.604347 8.657462 4.894097 3.488858 7.457411 40 H 5.119303 7.208199 2.530735 5.641237 6.206127 41 H 4.202044 4.550472 4.944989 10.729421 4.595792 42 H 7.129388 6.249657 8.280942 14.926791 7.140335 43 H 6.715178 6.103065 7.438732 14.689737 6.986931 44 H 3.263692 3.958513 4.077630 10.951290 4.120687 45 H 2.520360 4.181392 2.755514 9.195506 3.746149 46 H 5.635934 6.957607 3.005694 9.656249 6.662359 47 H 6.638057 7.923493 3.472877 10.549250 7.743675 48 H 6.092857 6.951966 4.187337 11.338515 6.995850 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386870 1.551824 0.000000 14 C 4.799418 2.545198 1.563355 0.000000 15 C 5.895147 3.919048 2.562067 1.535127 0.000000 16 C 5.460375 2.976454 2.526697 1.506845 2.481720 17 C 7.236327 4.808028 4.826082 3.916755 4.665907 18 C 6.680728 4.390963 4.277087 3.673235 4.351175 19 C 10.349741 8.951843 8.927777 8.921260 9.276806 20 C 7.383717 5.363050 5.287828 4.937673 5.488925 21 C 8.362229 6.396911 6.525143 6.143791 6.775062 22 C 9.233697 7.471584 7.589827 7.341014 7.892032 23 C 9.233176 7.660994 7.624631 7.539659 7.941784 24 C 8.356076 6.823580 6.599986 6.600226 6.884413 25 C 7.388673 5.631596 5.348191 5.240421 5.573880 26 C 3.311817 2.515272 1.525467 2.537207 2.998823 27 C 3.728468 3.582606 2.535951 3.621161 3.663567 28 C 4.389175 4.717834 3.805916 4.764110 4.653953 29 C 4.697237 5.075124 4.347948 5.118544 5.094460 30 C 4.367915 4.385600 3.844191 4.417133 4.637186 31 C 3.678125 3.103677 2.557357 3.122479 3.617056 32 H 3.130481 4.461632 5.222127 6.633787 7.634835 33 H 1.080397 2.862562 3.590988 4.876488 5.919273 34 H 4.378133 2.658190 1.930825 2.489935 3.085996 35 H 4.917061 2.740299 2.164064 1.091867 2.153752 36 H 8.159760 5.769100 5.885538 4.952578 5.662563 37 H 8.604516 6.548484 6.813215 6.306112 7.047902 38 H 10.066864 8.330054 8.549183 8.270328 8.869595 39 H 8.604262 7.280199 6.942074 7.076636 7.227320 40 H 6.845780 5.148921 4.635806 4.618404 4.802799 41 H 4.015956 3.827846 2.732284 3.865171 3.817039 42 H 5.527467 6.121987 5.430737 6.168619 6.057671 43 H 5.013262 5.061996 4.689609 5.088484 5.348188 44 H 2.726012 1.089814 2.184533 2.816725 4.228153 45 H 3.299224 1.089354 2.176919 2.735594 4.181207 46 H 6.069595 4.220292 2.781828 2.168653 1.091192 47 H 6.848148 4.712035 3.512142 2.171897 1.091935 48 H 5.883309 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228420 1.363582 0.000000 19 C 7.738137 6.606243 5.700503 0.000000 20 C 3.598170 2.533342 1.473666 4.226922 0.000000 21 C 4.717949 3.027605 2.501118 3.716852 1.398931 22 C 5.973282 4.402624 3.771925 2.452131 2.418946 23 C 6.320348 5.196967 4.266269 1.434245 2.792678 24 C 5.541635 4.933505 3.763054 2.452703 2.418695 25 C 4.160098 3.753832 2.486975 3.718177 1.398108 26 C 3.869723 6.254602 5.764199 10.295906 6.771164 27 C 4.878295 7.245446 6.566101 10.540937 7.384098 28 C 6.127901 8.532491 7.914703 11.877389 8.761545 29 C 6.575931 8.988851 8.556215 12.919428 9.553519 30 C 5.869399 8.216845 7.963502 12.729698 9.095427 31 C 4.530377 6.859199 6.612005 11.484817 7.766192 32 H 6.772527 7.962641 7.060432 8.854745 7.138014 33 H 5.741494 7.651107 7.229802 11.268219 8.081973 34 H 2.451161 4.201287 3.186758 7.100559 3.790033 35 H 2.120159 4.265890 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597065 2.932391 37 H 4.820884 2.742431 2.723919 4.581959 2.158008 38 H 6.859622 5.067081 4.644701 2.672083 3.401621 39 H 6.183643 5.870708 4.631878 2.673225 3.401334 40 H 3.782509 4.021663 2.686130 4.591149 2.147611 41 H 4.901215 7.149256 6.296214 9.786954 6.927972 42 H 7.639255 10.054216 9.631879 13.937834 10.623502 43 H 6.509483 8.771565 8.658746 13.616886 9.865591 44 H 3.391338 5.163548 5.013894 9.865048 6.126728 45 H 2.566218 3.952348 3.545715 8.111491 4.479885 46 H 2.769556 4.794079 4.199595 8.596552 5.102659 47 H 2.685485 4.465485 4.391182 9.443520 5.585730 48 H 3.436835 5.699233 5.407528 10.257498 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035548 9.075577 9.032090 7.931314 6.723600 27 C 8.708470 9.616647 9.375162 8.161175 7.077504 28 C 10.088600 10.998300 10.734653 9.499891 8.439021 29 C 10.842918 11.851593 11.714361 10.535091 9.393715 30 C 10.318455 11.425862 11.450525 10.366136 9.137323 31 C 8.964438 10.094426 10.178193 9.144805 7.885540 32 H 7.904080 8.341913 8.066620 7.310069 6.814918 33 H 9.087669 10.044197 10.101185 9.207112 8.159325 34 H 5.113511 6.002963 5.845737 4.732445 3.546481 35 H 6.797435 8.065998 8.394746 7.543192 6.170660 36 H 2.929056 4.246089 5.260280 5.270587 4.274708 37 H 1.083954 2.131941 3.383613 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271265 9.065194 8.692076 7.425258 6.442480 42 H 11.919764 12.917773 12.752292 11.552669 10.432645 43 H 11.041152 12.200659 12.309056 11.271480 10.010198 44 H 7.081477 8.234132 8.545261 7.775847 6.546632 45 H 5.411402 6.506037 6.802141 6.089360 4.906470 46 H 6.455907 7.444824 7.324634 6.170880 4.939747 47 H 6.780487 7.938249 8.093204 7.130880 5.817587 48 H 7.837398 8.942065 8.944575 7.837186 6.554257 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638074 5.628097 6.451583 7.214168 7.222919 33 H 3.154539 3.663319 4.068216 4.068336 3.605781 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761200 4.036023 4.987794 5.044232 4.092302 36 H 7.308896 8.320940 9.602674 10.028797 9.212820 37 H 8.334084 9.147298 10.512971 11.153210 10.504653 38 H 10.051000 10.637707 12.021043 12.844250 12.372064 39 H 8.156078 8.202240 9.488790 10.616739 10.589017 40 H 5.909412 6.146883 7.486541 8.491082 8.327120 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735547 3.982114 4.913673 4.968177 4.034047 45 H 3.460707 4.489031 5.708189 6.127786 5.421309 46 H 3.319649 3.649653 4.729931 5.436232 5.220038 47 H 4.008904 4.725186 5.635944 5.959920 5.408477 48 H 2.672601 3.194837 3.928995 4.239612 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482910 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996783 4.958450 0.000000 35 H 2.825997 7.126517 4.790453 3.490805 0.000000 36 H 7.857975 8.771349 8.579803 5.241491 5.210261 37 H 9.129006 8.364721 9.264222 5.641412 6.806720 38 H 11.025338 9.093921 10.880841 7.025196 8.932632 39 H 9.443158 7.358135 9.480556 5.016920 8.082126 40 H 7.133651 6.456135 7.577602 2.763076 5.631880 41 H 3.363282 5.287765 4.219824 3.180648 4.520113 42 H 3.383830 7.994962 4.832735 6.932982 6.050653 43 H 2.132291 8.009918 4.112031 6.554897 4.560617 44 H 2.795295 5.157566 2.687365 3.642223 2.566854 45 H 4.096923 4.596028 3.788592 2.556651 3.026848 46 H 4.243600 7.405493 6.247079 2.661308 3.059937 47 H 4.431358 8.590072 6.841744 3.892248 2.515896 48 H 3.072639 7.889596 5.747136 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.708963 2.456764 0.000000 39 H 6.282174 4.950988 4.296781 0.000000 40 H 4.743675 4.291548 4.950568 2.471004 0.000000 41 H 8.225205 8.821403 10.108567 7.363645 5.465948 42 H 11.090128 12.235515 13.915580 11.593451 9.509829 43 H 9.718465 11.143384 13.114917 11.547345 9.242543 44 H 6.059233 7.091755 9.038672 8.290398 6.109055 45 H 4.860834 5.513373 7.322352 6.659602 4.598553 46 H 5.801924 6.886829 8.469246 6.397688 4.060238 47 H 5.352711 6.962144 8.867008 7.550159 5.159839 48 H 6.692485 8.111265 9.929694 8.104804 5.718796 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472547 5.967111 4.508129 0.000000 45 H 4.571885 7.185462 6.066499 1.770685 0.000000 46 H 3.490947 6.390435 6.053676 4.763559 4.408178 47 H 4.893990 6.873576 5.987126 4.914543 4.827096 48 H 3.557209 5.135111 4.549714 4.420180 4.743267 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302368 0.0724397 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783572316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000027 0.000020 -0.000026 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1520. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000000226 -0.000000057 2 9 0.000000336 0.000000684 0.000000335 3 9 0.000000193 0.000000600 0.000000027 4 8 0.000000025 0.000000021 0.000000022 5 7 0.000000120 0.000000072 0.000000278 6 7 0.000000464 -0.000000314 0.000000443 7 7 0.000000537 -0.000000033 0.000000804 8 7 -0.000000238 0.000000018 -0.000000363 9 7 -0.000000630 -0.000001380 -0.000000835 10 6 0.000000425 -0.000000466 0.000000342 11 6 0.000000422 -0.000000039 0.000000714 12 6 0.000000170 -0.000000131 0.000000220 13 6 -0.000000009 0.000000509 0.000000030 14 6 0.000000013 0.000000296 0.000000082 15 6 -0.000000178 0.000000588 -0.000000165 16 6 -0.000000069 0.000000176 -0.000000208 17 6 -0.000000196 -0.000000058 -0.000000280 18 6 -0.000000208 -0.000000304 0.000000033 19 6 -0.000000092 -0.000001446 -0.000000319 20 6 -0.000000199 -0.000000481 -0.000000345 21 6 -0.000000237 -0.000000740 -0.000000381 22 6 -0.000000355 -0.000000940 -0.000000478 23 6 -0.000000524 -0.000000911 -0.000000578 24 6 -0.000000397 -0.000000723 -0.000000627 25 6 -0.000000240 -0.000000530 -0.000000391 26 6 0.000000097 0.000000469 0.000000188 27 6 0.000000125 0.000000443 0.000000095 28 6 -0.000000079 0.000000681 0.000000424 29 6 0.000000271 0.000000882 0.000000213 30 6 0.000000310 0.000000872 0.000000380 31 6 0.000000182 0.000000679 0.000000451 32 1 0.000000414 -0.000000541 0.000000481 33 1 0.000000446 0.000000295 0.000000641 34 1 0.000000003 -0.000000110 -0.000000076 35 1 0.000000018 0.000000525 0.000000097 36 1 -0.000000141 -0.000000182 -0.000000222 37 1 -0.000000218 -0.000000662 -0.000000251 38 1 -0.000000314 -0.000001112 -0.000000428 39 1 -0.000000377 -0.000000840 -0.000000581 40 1 -0.000000279 -0.000000377 -0.000000431 41 1 -0.000000013 0.000000310 -0.000000009 42 1 0.000000229 0.000001022 0.000000386 43 1 0.000000312 0.000001055 0.000000480 44 1 0.000000312 0.000000260 0.000000404 45 1 0.000000232 -0.000000001 0.000000279 46 1 -0.000000274 0.000000389 -0.000000336 47 1 -0.000000264 0.000000578 -0.000000316 48 1 -0.000000144 0.000000670 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000071 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 129 DE= 1.82D-11 DEPred=-5.11D-11 R=-3.56D-01 Trust test=-3.56D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00335 0.00376 0.00525 0.00807 Eigenvalues --- 0.00879 0.01026 0.01247 0.01659 0.01698 Eigenvalues --- 0.01834 0.01947 0.02024 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02226 0.02231 Eigenvalues --- 0.02237 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02289 0.02307 0.02347 0.02372 0.02441 Eigenvalues --- 0.02522 0.02728 0.03335 0.03413 0.04416 Eigenvalues --- 0.04921 0.05070 0.05169 0.05549 0.05586 Eigenvalues --- 0.05619 0.06086 0.06631 0.06997 0.07287 Eigenvalues --- 0.07382 0.08475 0.08656 0.09584 0.12570 Eigenvalues --- 0.14980 0.15681 0.15859 0.15894 0.15974 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16016 Eigenvalues --- 0.16049 0.16073 0.16185 0.17410 0.18105 Eigenvalues --- 0.19140 0.19229 0.20906 0.21946 0.22183 Eigenvalues --- 0.22754 0.22968 0.23216 0.23575 0.23817 Eigenvalues --- 0.24039 0.24168 0.24771 0.24878 0.25004 Eigenvalues --- 0.25061 0.25112 0.25764 0.26136 0.26681 Eigenvalues --- 0.28154 0.29302 0.29613 0.30120 0.30962 Eigenvalues --- 0.33090 0.33738 0.34339 0.34530 0.34709 Eigenvalues --- 0.34734 0.34969 0.35122 0.35465 0.35492 Eigenvalues --- 0.35534 0.35572 0.35594 0.35628 0.35647 Eigenvalues --- 0.35985 0.36068 0.36244 0.36506 0.37240 Eigenvalues --- 0.38625 0.40640 0.40730 0.42736 0.43101 Eigenvalues --- 0.43476 0.43986 0.45966 0.46150 0.46592 Eigenvalues --- 0.47275 0.47366 0.47762 0.47877 0.48177 Eigenvalues --- 0.48572 0.49442 0.50720 0.51711 0.52104 Eigenvalues --- 0.52545 0.53896 0.54316 0.56594 0.60570 Eigenvalues --- 0.65627 0.67290 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.22081254D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44439 0.55561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 -0.00000 0.00000 -0.00000 2.26184 A6 1.79095 0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 -0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14053 A41 2.15915 0.00000 0.00000 -0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 0.00000 -0.00000 0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07763 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.737201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927028 6.670895 2 9 0 -1.997762 10.815084 2.821741 3 9 0 2.359749 9.388047 -0.061908 4 8 0 1.085626 8.421247 4.461238 5 7 0 1.126764 11.192989 5.092111 6 7 0 2.133654 10.914664 5.950903 7 7 0 2.715830 12.606087 4.574912 8 7 0 -0.490483 7.381934 6.489618 9 7 0 3.766031 4.254062 11.994197 10 6 0 3.058691 11.785227 5.601532 11 6 0 1.495596 12.200617 4.282496 12 6 0 -0.102820 10.428002 5.112367 13 6 0 -0.055577 9.191731 4.175586 14 6 0 -1.349482 8.336413 4.371341 15 6 0 -1.363209 7.113826 3.443058 16 6 0 -1.475574 7.878474 5.801367 17 6 0 -2.192670 7.231323 8.033140 18 6 0 -0.873233 7.015051 7.765430 19 6 0 2.984003 4.723194 11.281802 20 6 0 0.122016 6.432875 8.683169 21 6 0 -0.114134 6.374139 10.060772 22 6 0 0.817854 5.812401 10.915236 23 6 0 2.013699 5.303859 10.399534 24 6 0 2.264827 5.364871 9.026411 25 6 0 1.323767 5.925779 8.179827 26 6 0 0.065312 9.651162 2.725980 27 6 0 1.174700 9.300941 1.960741 28 6 0 1.276532 9.742012 0.653133 29 6 0 0.310463 10.530602 0.055138 30 6 0 -0.801525 10.887478 0.807232 31 6 0 -0.900509 10.445488 2.113001 32 1 0 4.012316 11.835297 6.108030 33 1 0 0.851237 12.602830 3.514197 34 1 0 0.925570 7.985656 5.320496 35 1 0 -2.207849 8.969386 4.137410 36 1 0 -2.742825 7.006222 8.933929 37 1 0 -1.027305 6.785543 10.475287 38 1 0 0.628431 5.772835 11.981489 39 1 0 3.192699 4.971038 8.628284 40 1 0 1.513346 5.968185 7.114571 41 1 0 1.952446 8.686518 2.392896 42 1 0 0.429444 10.854609 -0.971500 43 1 0 -1.592429 11.502713 0.395391 44 1 0 -0.928575 11.082712 4.834558 45 1 0 -0.245227 10.104496 6.142783 46 1 0 -0.478081 6.499645 3.616355 47 1 0 -2.251504 6.506127 3.627332 48 1 0 -1.372637 7.422593 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476884 3.880728 5.598391 2.842930 0.000000 6 N 5.963100 5.183644 6.207703 3.087814 1.352338 7 N 7.660937 5.338469 5.655323 4.492591 2.188486 8 N 2.551573 5.245163 7.420971 2.771031 4.369515 9 N 9.342945 12.665002 13.178964 9.016400 10.136727 10 C 7.242471 5.851165 6.189471 4.063203 2.083890 11 C 6.630846 4.032004 5.247015 3.805741 1.344183 12 C 4.116092 2.997934 5.823992 2.421454 1.448273 13 C 4.044519 2.870585 4.881465 1.406267 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848549 15 C 3.699068 3.806312 5.596186 2.956828 5.055582 16 C 1.735330 4.215986 7.167044 2.941137 4.273314 17 C 1.718774 6.327718 9.534453 4.992156 5.946688 18 C 2.540405 6.336000 8.794914 4.090501 5.348065 19 C 8.188603 11.554296 12.281300 7.987461 9.144390 20 C 3.985330 7.619289 9.498256 4.765172 6.046810 21 C 4.700655 8.699059 10.847691 6.081517 7.031980 22 C 6.073186 9.922661 11.647334 6.966482 7.934415 23 C 6.759169 10.192565 11.235752 6.770730 7.977296 24 C 6.291673 9.293676 9.939442 5.618963 7.123262 25 C 4.977410 7.977904 8.999265 4.484638 6.108707 26 C 5.271426 2.370688 3.620220 2.358994 3.017033 27 C 6.426981 3.619180 2.345856 2.652222 3.658910 28 C 7.589226 4.071283 1.345338 4.035162 4.672503 29 C 7.832707 3.614266 2.349193 4.946107 5.145502 30 C 6.919361 2.344028 3.605184 4.795351 4.708696 31 C 5.605978 1.357526 4.059273 3.681915 3.680174 32 H 8.027182 6.925428 6.840186 4.788860 3.125870 33 H 6.817612 3.433995 5.039739 4.293887 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221743 35 H 2.845341 2.276340 6.218722 3.354445 4.120135 36 H 2.454349 7.240262 10.612938 6.055105 6.874758 37 H 4.424471 8.703779 11.370033 6.580941 7.283144 38 H 6.770439 10.780638 12.692937 7.986068 8.780087 39 H 7.115398 9.737028 9.783825 5.805857 7.448845 40 H 4.918647 7.365372 7.994606 3.638768 5.615903 41 H 6.570626 4.507643 2.585363 2.258271 3.774905 42 H 8.864409 4.503506 2.589255 5.988863 6.112948 43 H 7.354133 2.554271 4.505625 5.761816 5.435910 44 H 4.186249 2.294824 6.136803 3.358537 2.074347 45 H 3.532762 3.821733 6.767378 2.726186 2.042324 46 H 4.196426 4.643690 5.470445 2.617548 5.175022 47 H 3.436267 4.390954 6.571119 3.936942 5.960280 48 H 4.593236 3.475722 4.882344 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421707 0.000000 9 N 9.140551 11.220741 7.629016 0.000000 10 C 1.317434 1.358423 5.724887 9.903785 0.000000 11 C 2.200994 1.318668 5.660001 11.303669 2.087024 12 C 2.437581 3.602458 3.365357 10.022231 3.475125 13 C 3.303480 4.415652 2.969723 10.005795 4.296302 14 C 4.612443 5.899010 2.477096 10.046989 5.730591 15 C 5.741403 6.934305 3.180418 10.373491 6.784851 16 C 4.718828 6.436022 1.300248 8.886052 5.988506 17 C 6.051429 8.058586 2.302734 7.749850 7.363936 18 C 5.247939 7.370242 1.381593 6.857718 6.549585 19 C 8.214371 10.353468 6.488913 1.157220 9.063298 20 C 5.621246 7.855839 2.467293 5.384141 6.838730 21 C 6.523799 8.771576 3.729669 4.825820 7.696202 22 C 7.239408 9.484524 4.874554 3.504900 8.302497 23 C 7.161414 9.367056 5.086921 2.591465 8.131480 24 C 6.346350 8.512018 4.253892 3.506460 7.319904 25 C 5.523857 7.717498 2.875534 4.827909 6.632549 26 C 4.034180 4.378970 4.429817 11.345653 4.667264 27 C 4.409659 4.486977 5.192894 11.526327 4.793376 28 C 5.493281 5.065062 6.538874 12.842700 5.642470 29 C 6.183168 5.524653 7.208200 13.923973 6.315799 30 C 5.922277 5.433306 6.683943 13.784518 6.220332 31 C 4.914851 4.879252 5.358009 12.559792 5.444264 32 H 2.098004 2.150684 6.344545 9.601185 1.080948 33 H 3.229866 2.145189 6.157199 12.251871 3.146155 34 H 3.230476 5.010920 1.933011 8.156672 4.366455 35 H 5.091318 6.136744 3.316961 10.938493 6.148907 36 H 6.924913 8.953013 3.344975 7.700963 8.222004 37 H 6.892848 9.094186 4.065639 5.629525 8.089851 38 H 8.066726 10.291158 5.831108 3.485881 9.097190 39 H 6.604290 8.657437 4.894093 3.488858 7.457370 40 H 5.119235 7.208161 2.530728 5.641237 6.206074 41 H 4.202010 4.550491 4.944995 10.729433 4.595772 42 H 7.129348 6.249634 8.280943 14.926799 7.140290 43 H 6.715148 6.103026 7.438730 14.689736 6.986890 44 H 3.263697 3.958508 4.077610 10.951266 4.120688 45 H 2.520370 4.181392 2.755502 9.195478 3.746155 46 H 5.635926 6.957624 3.005698 9.656260 6.662361 47 H 6.638056 7.923498 3.472882 10.549263 7.743677 48 H 6.092842 6.951967 4.187339 11.338523 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799421 2.545197 1.563355 0.000000 15 C 5.895157 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976451 2.526697 1.506845 2.481720 17 C 7.236333 4.808028 4.826085 3.916754 4.665904 18 C 6.680740 4.390958 4.277088 3.673235 4.351176 19 C 10.349759 8.951829 8.927776 8.921262 9.276814 20 C 7.383732 5.363041 5.287829 4.937674 5.488929 21 C 8.362270 6.396924 6.525157 6.143796 6.775061 22 C 9.233736 7.471592 7.589838 7.341018 7.892033 23 C 9.233193 7.660981 7.624630 7.539661 7.941791 24 C 8.356068 6.823546 6.599972 6.600225 6.884425 25 C 7.388661 5.631560 5.348175 5.240418 5.573892 26 C 3.311824 2.515272 1.525467 2.537207 2.998825 27 C 3.728491 3.582607 2.535950 3.621160 3.663567 28 C 4.389192 4.717835 3.805916 4.764108 4.653953 29 C 4.697238 5.075125 4.347948 5.118543 5.094462 30 C 4.367901 4.385601 3.844191 4.417132 4.637189 31 C 3.678112 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222119 6.633789 7.634830 33 H 1.080397 2.862561 3.591009 4.876492 5.919291 34 H 4.378159 2.658187 1.930825 2.489937 3.085996 35 H 4.917053 2.740301 2.164064 1.091867 2.153751 36 H 8.159766 5.769101 5.885540 4.952577 5.662559 37 H 8.604575 6.548518 6.813240 6.306121 7.047896 38 H 10.066918 8.330074 8.549201 8.270334 8.869593 39 H 8.604235 7.280149 6.942051 7.076632 7.227337 40 H 6.845741 5.148862 4.635774 4.618398 4.802819 41 H 4.015992 3.827847 2.732285 3.865171 3.817037 42 H 5.527468 6.121989 5.430737 6.168617 6.057673 43 H 5.013238 5.061996 4.689608 5.088483 5.348192 44 H 2.726003 1.089814 2.184532 2.816716 4.228148 45 H 3.299220 1.089354 2.176919 2.735600 4.181209 46 H 6.069615 4.220291 2.781829 2.168653 1.091192 47 H 6.848154 4.712035 3.512143 2.171897 1.091935 48 H 5.883317 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295908 6.771166 27 C 4.878296 7.245449 6.566106 10.540945 7.384103 28 C 6.127901 8.532492 7.914707 11.877399 8.761551 29 C 6.575930 8.988850 8.556217 12.919435 9.553523 30 C 5.869398 8.216842 7.963501 12.729699 9.095427 31 C 4.530375 6.859197 6.612004 11.484816 7.766191 32 H 6.772549 7.962692 7.060477 8.854793 7.138063 33 H 5.741492 7.651098 7.229804 11.268232 8.081979 34 H 2.451166 4.201294 3.186765 7.100562 3.790039 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820889 2.742422 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644700 2.672084 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782505 4.021671 2.686131 4.591149 2.147611 41 H 4.901217 7.149261 6.296221 9.786966 6.927981 42 H 7.639254 10.054215 9.631881 13.937842 10.623506 43 H 6.509481 8.771560 8.658743 13.616885 9.865589 44 H 3.391322 5.163532 5.013875 9.865024 6.126707 45 H 2.566221 3.952355 3.545708 8.111465 4.479869 46 H 2.769555 4.794075 4.199597 8.596562 5.102663 47 H 2.685486 4.465480 4.391184 9.443532 5.585736 48 H 3.436835 5.699231 5.407529 10.257506 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035562 9.075589 9.032092 7.931304 6.723588 27 C 8.708488 9.616664 9.375170 8.161171 7.077498 28 C 10.088617 10.998318 10.734661 9.499888 8.439016 29 C 10.842932 11.851607 11.714367 10.535087 9.393708 30 C 10.318465 11.425871 11.450526 10.366127 9.137312 31 C 8.964448 10.094434 10.178191 9.144793 7.885528 32 H 7.904177 8.342008 8.066670 7.310067 6.814913 33 H 9.087694 10.044223 10.101196 9.207105 8.159314 34 H 5.113530 6.002979 5.845741 4.732433 3.546467 35 H 6.797438 8.066000 8.394746 7.543188 6.170656 36 H 2.929048 4.246083 5.260282 5.270595 4.274716 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271286 9.065216 8.692088 7.425257 6.442476 42 H 11.919779 12.917787 12.752299 11.552666 10.432640 43 H 11.041160 12.200666 12.309055 11.271470 10.010187 44 H 7.081475 8.234126 8.545237 7.775806 6.546589 45 H 5.411413 6.506038 6.802117 6.089312 4.906421 46 H 6.455905 7.444825 7.324643 6.170896 4.939763 47 H 6.780481 7.938247 8.093215 7.130902 5.817609 48 H 7.837398 8.942067 8.944582 7.837197 6.554267 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638045 5.628057 6.451531 7.214114 7.222872 33 H 3.154570 3.663376 4.068273 4.068372 3.605789 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044228 4.092299 36 H 7.308897 8.320943 9.602675 10.028796 9.212817 37 H 8.334108 9.147325 10.512996 11.153233 10.504672 38 H 10.051018 10.637731 12.021067 12.844271 12.372080 39 H 8.156060 8.202226 9.488779 10.616726 10.589001 40 H 5.909387 6.146862 7.486524 8.491064 8.327100 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034056 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319653 3.649658 4.729936 5.436238 5.220044 47 H 4.008904 4.725186 5.635942 5.959919 5.408478 48 H 2.672602 3.194835 3.928993 4.239613 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482875 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996794 4.958482 0.000000 35 H 2.825995 7.126517 4.790440 3.490807 0.000000 36 H 7.857972 8.771408 8.579790 5.241499 5.210260 37 H 9.129025 8.364851 9.264261 5.641442 6.806728 38 H 11.025352 9.094044 10.880878 7.025218 8.932637 39 H 9.443138 7.358092 9.480537 5.016897 8.082120 40 H 7.133627 6.456081 7.577572 2.763037 5.631873 41 H 3.363282 5.287730 4.219891 3.180649 4.520111 42 H 3.383830 7.994902 4.832770 6.932983 6.050648 43 H 2.132291 8.009870 4.112021 6.554897 4.560613 44 H 2.795302 5.157569 2.687349 3.642217 2.566847 45 H 4.096927 4.596036 3.788584 2.556640 3.026861 46 H 4.243606 7.405490 6.247110 2.661308 3.059937 47 H 4.431360 8.590073 6.841753 3.892250 2.515895 48 H 3.072645 7.889578 5.747157 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708953 2.456762 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821433 10.108594 7.363633 5.465928 42 H 11.090126 12.235537 13.915601 11.593440 9.509813 43 H 9.718460 11.143400 13.114930 11.547327 9.242523 44 H 6.059217 7.091772 9.038677 8.290345 6.108995 45 H 4.860843 5.513410 7.322366 6.659538 4.598480 46 H 5.801920 6.886823 8.469243 6.397711 4.060264 47 H 5.352706 6.962128 8.867000 7.550190 5.159875 48 H 6.692482 8.111263 9.929693 8.104819 5.718811 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967123 4.508137 0.000000 45 H 4.571880 7.185463 6.066505 1.770685 0.000000 46 H 3.490949 6.390441 6.053682 4.763555 4.408175 47 H 4.893989 6.873575 5.987127 4.914535 4.827101 48 H 3.557204 5.135112 4.549720 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781590542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000018 -0.000009 0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 0.000000167 -0.000000114 2 9 0.000000206 0.000000729 0.000000382 3 9 0.000000085 0.000000642 0.000000120 4 8 -0.000000098 0.000000113 -0.000000029 5 7 0.000000427 -0.000000298 0.000000680 6 7 -0.000000040 -0.000000116 0.000000138 7 7 0.000000858 -0.000000042 0.000000666 8 7 -0.000000021 -0.000000027 -0.000000410 9 7 -0.000000380 -0.000001533 -0.000000610 10 6 0.000000416 -0.000000340 0.000000546 11 6 0.000000177 -0.000000166 0.000000594 12 6 0.000000334 0.000000327 0.000000339 13 6 0.000000091 0.000000237 0.000000046 14 6 -0.000000042 0.000000367 0.000000052 15 6 -0.000000184 0.000000502 -0.000000241 16 6 -0.000000355 0.000000283 -0.000000256 17 6 -0.000000173 -0.000000079 -0.000000223 18 6 -0.000000356 -0.000000290 0.000000127 19 6 -0.000000730 -0.000001062 -0.000000908 20 6 -0.000000181 -0.000000483 -0.000000427 21 6 -0.000000199 -0.000000709 -0.000000173 22 6 -0.000000112 -0.000000991 -0.000000475 23 6 -0.000000318 -0.000001028 -0.000000478 24 6 -0.000000382 -0.000000855 -0.000000312 25 6 -0.000000198 -0.000000614 -0.000000399 26 6 0.000000175 0.000000459 0.000000120 27 6 -0.000000114 0.000000521 0.000000261 28 6 0.000000179 0.000000633 0.000000170 29 6 0.000000212 0.000000866 0.000000320 30 6 0.000000160 0.000000906 0.000000451 31 6 0.000000431 0.000000553 0.000000327 32 1 0.000000404 -0.000000533 0.000000521 33 1 0.000000468 0.000000268 0.000000562 34 1 -0.000000039 -0.000000027 -0.000000118 35 1 0.000000101 0.000000467 0.000000115 36 1 -0.000000163 -0.000000183 -0.000000224 37 1 -0.000000198 -0.000000592 -0.000000279 38 1 -0.000000296 -0.000001035 -0.000000499 39 1 -0.000000473 -0.000000865 -0.000000601 40 1 -0.000000322 -0.000000435 -0.000000461 41 1 0.000000013 0.000000301 0.000000006 42 1 0.000000256 0.000001027 0.000000342 43 1 0.000000327 0.000001049 0.000000468 44 1 0.000000358 0.000000204 0.000000474 45 1 0.000000201 -0.000000029 0.000000186 46 1 -0.000000269 0.000000399 -0.000000327 47 1 -0.000000244 0.000000614 -0.000000313 48 1 -0.000000154 0.000000696 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001533 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000074 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 130 DE= -7.09D-11 DEPred=-4.74D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00102 0.00284 0.00374 0.00498 0.00801 Eigenvalues --- 0.00873 0.01020 0.01247 0.01657 0.01687 Eigenvalues --- 0.01834 0.01938 0.02017 0.02111 0.02127 Eigenvalues --- 0.02177 0.02190 0.02210 0.02226 0.02231 Eigenvalues --- 0.02237 0.02249 0.02259 0.02264 0.02278 Eigenvalues --- 0.02288 0.02308 0.02341 0.02358 0.02435 Eigenvalues --- 0.02521 0.02728 0.03334 0.03414 0.04413 Eigenvalues --- 0.04917 0.05032 0.05172 0.05549 0.05588 Eigenvalues --- 0.05620 0.06087 0.06629 0.06996 0.07286 Eigenvalues --- 0.07353 0.08473 0.08655 0.09587 0.12556 Eigenvalues --- 0.14988 0.15678 0.15858 0.15891 0.15974 Eigenvalues --- 0.15994 0.15999 0.16003 0.16005 0.16016 Eigenvalues --- 0.16048 0.16072 0.16185 0.17409 0.18089 Eigenvalues --- 0.19148 0.19202 0.20931 0.21942 0.22174 Eigenvalues --- 0.22741 0.22963 0.23170 0.23572 0.23804 Eigenvalues --- 0.24031 0.24166 0.24771 0.24871 0.25008 Eigenvalues --- 0.25045 0.25120 0.25763 0.26131 0.26667 Eigenvalues --- 0.28154 0.29300 0.29611 0.30146 0.30971 Eigenvalues --- 0.33090 0.33736 0.34334 0.34529 0.34710 Eigenvalues --- 0.34733 0.34968 0.35122 0.35466 0.35505 Eigenvalues --- 0.35535 0.35573 0.35595 0.35631 0.35648 Eigenvalues --- 0.35988 0.36070 0.36248 0.36503 0.37333 Eigenvalues --- 0.38605 0.40636 0.40728 0.42731 0.43095 Eigenvalues --- 0.43517 0.43967 0.45985 0.46151 0.46601 Eigenvalues --- 0.47272 0.47357 0.47784 0.47870 0.48167 Eigenvalues --- 0.48572 0.49449 0.50720 0.51700 0.52121 Eigenvalues --- 0.52551 0.53904 0.54311 0.56583 0.60563 Eigenvalues --- 0.65603 0.67312 1.29868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.12893397D-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: 0.56014 0.43986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.299572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927032 6.670897 2 9 0 -1.997768 10.815078 2.821733 3 9 0 2.359755 9.388053 -0.061904 4 8 0 1.085625 8.421254 4.461241 5 7 0 1.126757 11.192990 5.092116 6 7 0 2.133635 10.914672 5.950924 7 7 0 2.715835 12.606078 4.574923 8 7 0 -0.490483 7.381933 6.489616 9 7 0 3.766034 4.254056 11.994188 10 6 0 3.058679 11.785229 5.601556 11 6 0 1.495603 12.200609 4.282496 12 6 0 -0.102829 10.428006 5.112364 13 6 0 -0.055580 9.191733 4.175585 14 6 0 -1.349482 8.336411 4.371339 15 6 0 -1.363205 7.113824 3.443058 16 6 0 -1.475574 7.878474 5.801366 17 6 0 -2.192667 7.231328 8.033142 18 6 0 -0.873231 7.015053 7.765430 19 6 0 2.984007 4.723190 11.281795 20 6 0 0.122018 6.432876 8.683167 21 6 0 -0.114122 6.374157 10.060772 22 6 0 0.817867 5.812418 10.915235 23 6 0 2.013702 5.303857 10.399529 24 6 0 2.264820 5.364851 9.026403 25 6 0 1.323760 5.925761 8.179821 26 6 0 0.065311 9.651162 2.725978 27 6 0 1.174701 9.300945 1.960743 28 6 0 1.276535 9.742015 0.653134 29 6 0 0.310464 10.530601 0.055137 30 6 0 -0.801526 10.887473 0.807228 31 6 0 -0.900512 10.445484 2.112997 32 1 0 4.012297 11.835301 6.108067 33 1 0 0.851256 12.602815 3.514183 34 1 0 0.925569 7.985661 5.320498 35 1 0 -2.207852 8.969382 4.137407 36 1 0 -2.742821 7.006230 8.933932 37 1 0 -1.027284 6.785577 10.475290 38 1 0 0.628452 5.772866 11.981490 39 1 0 3.192684 4.971003 8.628273 40 1 0 1.513330 5.968154 7.114563 41 1 0 1.952449 8.686526 2.392900 42 1 0 0.429446 10.854608 -0.971502 43 1 0 -1.592433 11.502705 0.395384 44 1 0 -0.928581 11.082716 4.834548 45 1 0 -0.245242 10.104502 6.142780 46 1 0 -0.478075 6.499646 3.616356 47 1 0 -2.251498 6.506122 3.627331 48 1 0 -1.372634 7.422590 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650602 4.233874 4.797598 0.000000 5 N 5.476875 3.880736 5.598393 2.842924 0.000000 6 N 5.963082 5.183652 6.207720 3.087817 1.352337 7 N 7.660928 5.338484 5.655320 4.492579 2.188487 8 N 2.551573 5.245164 7.420969 2.771030 4.369512 9 N 9.342945 12.665005 13.178957 9.016398 10.136725 10 C 7.242455 5.851176 6.189485 4.063199 2.083890 11 C 6.630842 4.032017 5.247003 3.805727 1.344183 12 C 4.116086 2.997934 5.823991 2.421453 1.448272 13 C 4.044517 2.870585 4.881465 1.406266 2.498595 14 C 2.846560 2.994218 5.875205 2.438243 3.848548 15 C 3.699072 3.806310 5.596187 2.956829 5.055582 16 C 1.735330 4.215986 7.167043 2.941136 4.273310 17 C 1.718774 6.327718 9.534452 4.992154 5.946678 18 C 2.540405 6.336001 8.794913 4.090499 5.348058 19 C 8.188603 11.554299 12.281293 7.987459 9.144388 20 C 3.985330 7.619290 9.498253 4.765170 6.046804 21 C 4.700656 8.699056 10.847682 6.081509 7.031962 22 C 6.073187 9.922659 11.647325 6.966474 7.934399 23 C 6.759168 10.192567 11.235746 6.770728 7.977293 24 C 6.291672 9.293683 9.939441 5.618968 7.123272 25 C 4.977409 7.977911 8.999266 4.484644 6.108718 26 C 5.271425 2.370688 3.620220 2.358994 3.017036 27 C 6.426980 3.619180 2.345856 2.652222 3.658911 28 C 7.589226 4.071283 1.345338 4.035162 4.672507 29 C 7.832708 3.614266 2.349193 4.946107 5.145508 30 C 6.919361 2.344028 3.605184 4.795351 4.708703 31 C 5.605978 1.357526 4.059273 3.681915 3.680181 32 H 8.027162 6.925440 6.840209 4.788859 3.125870 33 H 6.817616 3.434010 5.039709 4.293868 2.133864 34 H 4.129594 4.774444 5.744027 0.976566 3.221738 35 H 2.845340 2.276340 6.218724 3.354445 4.120136 36 H 2.454350 7.240262 10.612937 6.055102 6.874748 37 H 4.424473 8.703772 11.370021 6.580928 7.283115 38 H 6.770441 10.780634 12.692924 7.986057 8.780064 39 H 7.115397 9.737038 9.783828 5.805867 7.448865 40 H 4.918645 7.365383 7.994612 3.638784 5.615928 41 H 6.570625 4.507643 2.585363 2.258271 3.774904 42 H 8.864410 4.503506 2.589255 5.988862 6.112954 43 H 7.354134 2.554271 4.505625 5.761816 5.435918 44 H 4.186251 2.294823 6.136797 3.358536 2.074347 45 H 3.532750 3.821729 6.767379 2.726189 2.042323 46 H 4.196430 4.643688 5.470445 2.617549 5.175020 47 H 3.436274 4.390952 6.571122 3.936943 5.960280 48 H 4.593239 3.475719 4.882347 3.362097 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421699 0.000000 9 N 9.140546 11.220726 7.629015 0.000000 10 C 1.317434 1.358423 5.724877 9.903770 0.000000 11 C 2.200994 1.318668 5.659996 11.303662 2.087024 12 C 2.437580 3.602458 3.365361 10.022238 3.475125 13 C 3.303484 4.415650 2.969723 10.005796 4.296303 14 C 4.612442 5.899009 2.477096 10.046988 5.730590 15 C 5.741405 6.934303 3.180415 10.373485 6.784851 16 C 4.718819 6.436017 1.300248 8.886052 5.988498 17 C 6.051409 8.058573 2.302734 7.749849 7.363916 18 C 5.247924 7.370230 1.381593 6.857717 6.549568 19 C 8.214364 10.353453 6.488912 1.157220 9.063282 20 C 5.621232 7.855825 2.467293 5.384141 6.838712 21 C 6.523767 8.771547 3.729668 4.825820 7.696166 22 C 7.239380 9.484496 4.874553 3.504900 8.302463 23 C 7.161405 9.367041 5.086921 2.591465 8.131464 24 C 6.346360 8.512018 4.253893 3.506460 7.319907 25 C 5.523867 7.717499 2.875536 4.827909 6.632552 26 C 4.034191 4.378973 4.429816 11.345652 4.667273 27 C 4.409673 4.486975 5.192893 11.526323 4.793387 28 C 5.493298 5.065064 6.538872 12.842695 5.642485 29 C 6.183185 5.524662 7.208200 13.923970 6.315817 30 C 5.922291 5.433320 6.683943 13.784517 6.220349 31 C 4.914862 4.879263 5.358009 12.559792 5.444277 32 H 2.098004 2.150684 6.344533 9.601164 1.080948 33 H 3.229865 2.145189 6.157197 12.251865 3.146155 34 H 3.230475 5.010907 1.933010 8.156670 4.366448 35 H 5.091317 6.136747 3.316962 10.938493 6.148908 36 H 6.924889 8.952999 3.344975 7.700963 8.221981 37 H 6.892803 9.094147 4.065636 5.629525 8.089802 38 H 8.066689 10.291122 5.831106 3.485881 9.097146 39 H 6.604316 8.657448 4.894094 3.488858 7.457389 40 H 5.119265 7.208178 2.530731 5.641237 6.206098 41 H 4.202023 4.550481 4.944993 10.729428 4.595778 42 H 7.129365 6.249644 8.280943 14.926795 7.140309 43 H 6.715161 6.103044 7.438731 14.689736 6.986908 44 H 3.263695 3.958510 4.077619 10.951277 4.120688 45 H 2.520366 4.181392 2.755508 9.195490 3.746153 46 H 5.635928 6.957616 3.005695 9.656253 6.662359 47 H 6.638056 7.923496 3.472879 10.549255 7.743675 48 H 6.092848 6.951967 4.187337 11.338517 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386876 1.551824 0.000000 14 C 4.799419 2.545198 1.563355 0.000000 15 C 5.895153 3.919048 2.562068 1.535127 0.000000 16 C 5.460376 2.976452 2.526697 1.506845 2.481720 17 C 7.236327 4.808026 4.826083 3.916755 4.665906 18 C 6.680733 4.390959 4.277088 3.673235 4.351175 19 C 10.349751 8.951835 8.927776 8.921261 9.276809 20 C 7.383725 5.363045 5.287828 4.937673 5.488927 21 C 8.362251 6.396918 6.525151 6.143794 6.775061 22 C 9.233718 7.471589 7.589833 7.341016 7.892031 23 C 9.233185 7.660986 7.624630 7.539660 7.941786 24 C 8.356072 6.823561 6.599978 6.600225 6.884418 25 C 7.388666 5.631576 5.348182 5.240419 5.573885 26 C 3.311821 2.515272 1.525467 2.537207 2.998825 27 C 3.728480 3.582606 2.535950 3.621160 3.663568 28 C 4.389184 4.717834 3.805916 4.764109 4.653955 29 C 4.697238 5.075125 4.347948 5.118544 5.094463 30 C 4.367908 4.385601 3.844190 4.417133 4.637188 31 C 3.678118 3.103677 2.557356 3.122479 3.617058 32 H 3.130481 4.461632 5.222122 6.633787 7.634831 33 H 1.080397 2.862561 3.591000 4.876491 5.919284 34 H 4.378147 2.658189 1.930826 2.489937 3.085995 35 H 4.917057 2.740301 2.164064 1.091867 2.153751 36 H 8.159759 5.769098 5.885538 4.952578 5.662562 37 H 8.604547 6.548502 6.813229 6.306118 7.047899 38 H 10.066893 8.330065 8.549193 8.270331 8.869593 39 H 8.604247 7.280171 6.942061 7.076633 7.227327 40 H 6.845759 5.148888 4.635788 4.618400 4.802808 41 H 4.015976 3.827846 2.732284 3.865171 3.817039 42 H 5.527468 6.121988 5.430737 6.168618 6.057673 43 H 5.013249 5.061996 4.689608 5.088483 5.348191 44 H 2.726007 1.089814 2.184532 2.816720 4.228150 45 H 3.299222 1.089354 2.176919 2.735598 4.181208 46 H 6.069606 4.220291 2.781829 2.168653 1.091192 47 H 6.848152 4.712035 3.512143 2.171897 1.091935 48 H 5.883315 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717951 3.027603 2.501118 3.716852 1.398931 22 C 5.973283 4.402622 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933507 3.763055 2.452703 2.418695 25 C 4.160097 3.753835 2.486975 3.718177 1.398108 26 C 3.869723 6.254602 5.764200 10.295907 6.771165 27 C 4.878296 7.245448 6.566104 10.540941 7.384101 28 C 6.127901 8.532492 7.914705 11.877394 8.761548 29 C 6.575930 8.988850 8.556216 12.919432 9.553521 30 C 5.869398 8.216842 7.963501 12.729698 9.095427 31 C 4.530376 6.859196 6.612004 11.484816 7.766191 32 H 6.772538 7.962667 7.060455 8.854771 7.138040 33 H 5.741493 7.651099 7.229802 11.268226 8.081976 34 H 2.451165 4.201291 3.186762 7.100560 3.790037 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820888 2.742426 2.723919 4.581959 2.158009 38 H 6.859624 5.067078 4.644700 2.672083 3.401621 39 H 6.183642 5.870712 4.631879 2.673226 3.401334 40 H 3.782507 4.021668 2.686131 4.591149 2.147611 41 H 4.901217 7.149259 6.296218 9.786961 6.927977 42 H 7.639255 10.054215 9.631881 13.937839 10.623505 43 H 6.509481 8.771561 8.658744 13.616885 9.865589 44 H 3.391328 5.163536 5.013882 9.865035 6.126715 45 H 2.566219 3.952349 3.545710 8.111477 4.479876 46 H 2.769555 4.794077 4.199596 8.596555 5.102660 47 H 2.685486 4.465484 4.391183 9.443525 5.585733 48 H 3.436835 5.699233 5.407528 10.257500 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035556 9.075584 9.032091 7.931308 6.723593 27 C 8.708480 9.616657 9.375166 8.161173 7.077501 28 C 10.088610 10.998310 10.734657 9.499889 8.439018 29 C 10.842926 11.851601 11.714364 10.535089 9.393711 30 C 10.318461 11.425867 11.450525 10.366131 9.137317 31 C 8.964443 10.094430 10.178192 9.144798 7.885533 32 H 7.904132 8.341964 8.066647 7.310067 6.814914 33 H 9.087682 10.044211 10.101191 9.207109 8.159319 34 H 5.113522 6.002972 5.845739 4.732438 3.546473 35 H 6.797437 8.065999 8.394746 7.543190 6.170658 36 H 2.929052 4.246086 5.260281 5.270592 4.274714 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271277 9.065206 8.692083 7.425258 6.442478 42 H 11.919772 12.917781 12.752296 11.552667 10.432642 43 H 11.041156 12.200663 12.309055 11.271474 10.010192 44 H 7.081475 8.234129 8.545248 7.775824 6.546608 45 H 5.411408 6.506037 6.802128 6.089334 4.906443 46 H 6.455905 7.444823 7.324636 6.170886 4.939753 47 H 6.780483 7.938247 8.093209 7.130890 5.817598 48 H 7.837397 8.942065 8.944577 7.837190 6.554261 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638057 5.628073 6.451553 7.214137 7.222892 33 H 3.154557 3.663351 4.068248 4.068357 3.605786 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036021 4.987792 5.044229 4.092300 36 H 7.308896 8.320941 9.602674 10.028796 9.212817 37 H 8.334097 9.147313 10.512985 11.153223 10.504663 38 H 10.051010 10.637721 12.021056 12.844262 12.372072 39 H 8.156068 8.202232 9.488784 10.616732 10.589008 40 H 5.909398 6.146871 7.486532 8.491072 8.327109 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735550 3.982118 4.913679 4.968182 4.034052 45 H 3.460707 4.489029 5.708188 6.127787 5.421311 46 H 3.319653 3.649657 4.729936 5.436237 5.220043 47 H 4.008905 4.725187 5.635944 5.959920 5.408478 48 H 2.672602 3.194836 3.928995 4.239614 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482890 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996788 4.958468 0.000000 35 H 2.825996 7.126517 4.790447 3.490807 0.000000 36 H 7.857972 8.771378 8.579792 5.241496 5.210260 37 H 9.129016 8.364791 9.264242 5.641429 6.806725 38 H 11.025345 9.093988 10.880860 7.025208 8.932635 39 H 9.443147 7.358111 9.480547 5.016907 8.082122 40 H 7.133637 6.456104 7.577586 2.763054 5.631875 41 H 3.363282 5.287743 4.219861 3.180648 4.520112 42 H 3.383830 7.994928 4.832755 6.932983 6.050650 43 H 2.132291 8.009891 4.112026 6.554897 4.560614 44 H 2.795298 5.157568 2.687356 3.642220 2.566851 45 H 4.096925 4.596032 3.788588 2.556645 3.026855 46 H 4.243604 7.405490 6.247097 2.661307 3.059937 47 H 4.431359 8.590071 6.841750 3.892248 2.515896 48 H 3.072643 7.889585 5.747150 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.708958 2.456763 0.000000 39 H 6.282181 4.950988 4.296781 0.000000 40 H 4.743683 4.291549 4.950568 2.471003 0.000000 41 H 8.225208 8.821420 10.108582 7.363639 5.465937 42 H 11.090127 12.235527 13.915592 11.593445 9.509820 43 H 9.718461 11.143393 13.114924 11.547335 9.242531 44 H 6.059221 7.091764 9.038674 8.290369 6.109022 45 H 4.860836 5.513393 7.322359 6.659567 4.598512 46 H 5.801923 6.886825 8.469243 6.397698 4.060250 47 H 5.352711 6.962136 8.867003 7.550174 5.159857 48 H 6.692484 8.111264 9.929692 8.104810 5.718802 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472550 5.967117 4.508133 0.000000 45 H 4.571882 7.185462 6.066502 1.770685 0.000000 46 H 3.490950 6.390440 6.053681 4.763557 4.408176 47 H 4.893991 6.873577 5.987127 4.914539 4.827099 48 H 3.557207 5.135113 4.549719 4.420181 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783715248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000006 0.000005 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000158 0.000000223 -0.000000053 2 9 0.000000281 0.000000703 0.000000377 3 9 0.000000055 0.000000636 0.000000143 4 8 0.000000016 0.000000085 -0.000000069 5 7 0.000000365 0.000000194 0.000000236 6 7 0.000000508 -0.000000546 0.000000547 7 7 0.000000142 -0.000000253 0.000000649 8 7 -0.000000056 -0.000000105 -0.000000117 9 7 -0.000000513 -0.000001445 -0.000000722 10 6 0.000000402 -0.000000294 0.000000436 11 6 0.000000611 0.000000283 0.000000508 12 6 0.000000120 0.000000034 0.000000308 13 6 0.000000077 0.000000156 0.000000160 14 6 -0.000000022 0.000000375 -0.000000046 15 6 -0.000000176 0.000000531 -0.000000225 16 6 -0.000000044 0.000000139 0.000000027 17 6 -0.000000117 -0.000000102 -0.000000228 18 6 -0.000000150 -0.000000206 -0.000000307 19 6 -0.000000322 -0.000001312 -0.000000540 20 6 -0.000000249 -0.000000485 -0.000000321 21 6 -0.000000273 -0.000000693 -0.000000397 22 6 -0.000000411 -0.000000920 -0.000000425 23 6 -0.000000345 -0.000001005 -0.000000533 24 6 -0.000000321 -0.000000775 -0.000000577 25 6 -0.000000344 -0.000000495 -0.000000445 26 6 0.000000134 0.000000459 0.000000212 27 6 0.000000162 0.000000425 0.000000045 28 6 0.000000108 0.000000672 0.000000166 29 6 0.000000223 0.000000852 0.000000345 30 6 0.000000292 0.000000886 0.000000357 31 6 0.000000075 0.000000781 0.000000287 32 1 0.000000408 -0.000000588 0.000000509 33 1 0.000000515 0.000000217 0.000000761 34 1 -0.000000115 -0.000000048 -0.000000072 35 1 0.000000033 0.000000546 0.000000068 36 1 -0.000000172 -0.000000180 -0.000000235 37 1 -0.000000179 -0.000000686 -0.000000284 38 1 -0.000000311 -0.000001122 -0.000000418 39 1 -0.000000381 -0.000000823 -0.000000580 40 1 -0.000000285 -0.000000375 -0.000000396 41 1 0.000000006 0.000000279 0.000000025 42 1 0.000000246 0.000001015 0.000000388 43 1 0.000000347 0.000001042 0.000000501 44 1 0.000000283 0.000000279 0.000000415 45 1 0.000000198 -0.000000068 0.000000315 46 1 -0.000000248 0.000000391 -0.000000312 47 1 -0.000000260 0.000000614 -0.000000303 48 1 -0.000000152 0.000000708 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000075 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 131 DE= 6.23D-11 DEPred=-2.30D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00284 0.00368 0.00389 0.00522 0.00805 Eigenvalues --- 0.00877 0.01025 0.01245 0.01659 0.01702 Eigenvalues --- 0.01834 0.01949 0.02027 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02226 0.02231 Eigenvalues --- 0.02237 0.02249 0.02260 0.02264 0.02278 Eigenvalues --- 0.02289 0.02307 0.02347 0.02377 0.02442 Eigenvalues --- 0.02522 0.02728 0.03336 0.03411 0.04412 Eigenvalues --- 0.04919 0.05074 0.05171 0.05548 0.05586 Eigenvalues --- 0.05619 0.06094 0.06631 0.06998 0.07292 Eigenvalues --- 0.07381 0.08475 0.08655 0.09588 0.12576 Eigenvalues --- 0.14982 0.15672 0.15854 0.15885 0.15973 Eigenvalues --- 0.15991 0.15999 0.16002 0.16005 0.16016 Eigenvalues --- 0.16048 0.16061 0.16180 0.17414 0.18095 Eigenvalues --- 0.19148 0.19214 0.20961 0.21938 0.22153 Eigenvalues --- 0.22732 0.22969 0.23235 0.23587 0.23817 Eigenvalues --- 0.24054 0.24171 0.24771 0.24881 0.25008 Eigenvalues --- 0.25073 0.25119 0.25764 0.26136 0.26670 Eigenvalues --- 0.28148 0.29303 0.29612 0.30147 0.30966 Eigenvalues --- 0.33093 0.33735 0.34341 0.34529 0.34709 Eigenvalues --- 0.34734 0.34968 0.35121 0.35461 0.35497 Eigenvalues --- 0.35535 0.35574 0.35594 0.35628 0.35647 Eigenvalues --- 0.35992 0.36070 0.36239 0.36505 0.37241 Eigenvalues --- 0.38630 0.40648 0.40722 0.42729 0.43100 Eigenvalues --- 0.43523 0.43962 0.45983 0.46152 0.46572 Eigenvalues --- 0.47275 0.47361 0.47782 0.47872 0.48172 Eigenvalues --- 0.48571 0.49428 0.50728 0.51627 0.52133 Eigenvalues --- 0.52517 0.53871 0.54262 0.56472 0.60491 Eigenvalues --- 0.65477 0.67326 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.26950851D-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= 2.83566172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.900170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927012 6.670889 2 9 0 -1.997751 10.815100 2.821755 3 9 0 2.359734 9.388034 -0.061919 4 8 0 1.085625 8.421230 4.461229 5 7 0 1.126782 11.192979 5.092102 6 7 0 2.133693 10.914640 5.950866 7 7 0 2.715832 12.606094 4.574897 8 7 0 -0.490484 7.381936 6.489621 9 7 0 3.766028 4.254087 11.994216 10 6 0 3.058718 11.785214 5.601491 11 6 0 1.495592 12.200626 4.282500 12 6 0 -0.102802 10.427992 5.112373 13 6 0 -0.055573 9.191724 4.175585 14 6 0 -1.349483 8.336415 4.371343 15 6 0 -1.363223 7.113831 3.443056 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192678 7.231307 8.033134 18 6 0 -0.873237 7.015045 7.765431 19 6 0 2.984001 4.723213 11.281818 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114163 6.374096 10.060770 22 6 0 0.817825 5.812365 10.915238 23 6 0 2.013696 5.303872 10.399546 24 6 0 2.264848 5.364926 9.026429 25 6 0 1.323787 5.925827 8.179841 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174694 9.300932 1.960736 28 6 0 1.276524 9.742006 0.653128 29 6 0 0.310458 10.530606 0.055141 30 6 0 -0.801523 10.887489 0.807241 31 6 0 -0.900504 10.445496 2.113009 32 1 0 4.012354 11.835276 6.107969 33 1 0 0.851214 12.602852 3.514224 34 1 0 0.925572 7.985643 5.320490 35 1 0 -2.207847 8.969396 4.137417 36 1 0 -2.742836 7.006200 8.933919 37 1 0 -1.027354 6.785461 10.475279 38 1 0 0.628383 5.772765 11.981485 39 1 0 3.192739 4.971131 8.628310 40 1 0 1.513385 5.968264 7.114590 41 1 0 1.952437 8.686502 2.392885 42 1 0 0.429437 10.854615 -0.971497 43 1 0 -1.592424 11.502732 0.395406 44 1 0 -0.928560 11.082704 4.834578 45 1 0 -0.245194 10.104481 6.142789 46 1 0 -0.478100 6.499643 3.616349 47 1 0 -2.251522 6.506140 3.627330 48 1 0 -1.372652 7.422603 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797597 0.000000 5 N 5.476907 3.880718 5.598386 2.842937 0.000000 6 N 5.963138 5.183634 6.207673 3.087808 1.352338 7 N 7.660958 5.338447 5.655331 4.492614 2.188486 8 N 2.551573 5.245160 7.420974 2.771033 4.369515 9 N 9.342946 12.664994 13.178979 9.016404 10.136717 10 C 7.242505 5.851148 6.189448 4.063211 2.083890 11 C 6.630860 4.031985 5.247037 3.805766 1.344183 12 C 4.116108 2.997935 5.823993 2.421454 1.448273 13 C 4.044526 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848551 15 C 3.699056 3.806314 5.596183 2.956826 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273321 17 C 1.718774 6.327720 9.534454 4.992163 5.946708 18 C 2.540405 6.335998 8.794919 4.090507 5.348075 19 C 8.188604 11.554288 12.281312 7.987464 9.144382 20 C 3.985330 7.619285 9.498263 4.765177 6.046814 21 C 4.700653 8.699066 10.847711 6.081538 7.032016 22 C 6.073184 9.922665 11.647355 6.966500 7.934443 23 C 6.759169 10.192558 11.235763 6.770734 7.977291 24 C 6.291676 9.293660 9.939440 5.618951 7.123225 25 C 4.977413 7.977888 8.999260 4.484622 6.108670 26 C 5.271429 2.370688 3.620220 2.358993 3.017027 27 C 6.426982 3.619180 2.345856 2.652221 3.658906 28 C 7.589226 4.071283 1.345338 4.035161 4.672497 29 C 7.832707 3.614266 2.349193 4.946106 5.145493 30 C 6.919362 2.344028 3.605184 4.795350 4.708685 31 C 5.605981 1.357526 4.059273 3.681915 3.680165 32 H 8.027222 6.925411 6.840151 4.788863 3.125869 33 H 6.817613 3.433973 5.039790 4.293918 2.133864 34 H 4.129603 4.774443 5.744027 0.976566 3.221747 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240264 10.612939 6.055112 6.874782 37 H 4.424467 8.703797 11.370062 6.580973 7.283208 38 H 6.770436 10.780648 12.692964 7.986094 8.780133 39 H 7.115402 9.737003 9.783814 5.805831 7.448781 40 H 4.918653 7.365346 7.994587 3.638728 5.615832 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112938 43 H 7.354134 2.554271 4.505625 5.761816 5.435898 44 H 4.186254 2.294828 6.136813 3.358537 2.074346 45 H 3.532790 3.821740 6.767374 2.726180 2.042325 46 H 4.196414 4.643693 5.470444 2.617547 5.175026 47 H 3.436249 4.390955 6.571116 3.936941 5.960282 48 H 4.593225 3.475725 4.882340 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433572 6.421717 0.000000 9 N 9.140546 11.220750 7.629017 0.000000 10 C 1.317434 1.358423 5.724899 9.903792 0.000000 11 C 2.200994 1.318668 5.660005 11.303669 2.087024 12 C 2.437581 3.602458 3.365347 10.022211 3.475126 13 C 3.303474 4.415660 2.969721 10.005792 4.296301 14 C 4.612445 5.899015 2.477098 10.046993 5.730595 15 C 5.741400 6.934313 3.180426 10.373509 6.784853 16 C 4.718843 6.436033 1.300248 8.886053 5.988522 17 C 6.051468 8.058611 2.302734 7.749850 7.363974 18 C 5.247964 7.370261 1.381593 6.857718 6.549612 19 C 8.214368 10.353478 6.488914 1.157220 9.063307 20 C 5.621263 7.855856 2.467294 5.384142 6.838754 21 C 6.523857 8.771629 3.729673 4.825820 7.696268 22 C 7.239455 9.484572 4.874558 3.504900 8.302556 23 C 7.161416 9.367069 5.086923 2.591465 8.131494 24 C 6.346308 8.511994 4.253890 3.506461 7.319872 25 C 5.523816 7.717473 2.875531 4.827910 6.632518 26 C 4.034162 4.378969 4.429817 11.345654 4.667250 27 C 4.409634 4.486985 5.192896 11.526335 4.793360 28 C 5.493253 5.065064 6.538876 12.842709 5.642447 29 C 6.183142 5.524642 7.208201 13.923979 6.315772 30 C 5.922255 5.433288 6.683942 13.784518 6.220306 31 C 4.914833 4.879237 5.358007 12.559790 5.444244 32 H 2.098004 2.150684 6.344561 9.601198 1.080948 33 H 3.229866 2.145189 6.157199 12.251869 3.146155 34 H 3.230473 5.010938 1.933014 8.156674 4.366465 35 H 5.091320 6.136740 3.316961 10.938492 6.148907 36 H 6.924959 8.953041 3.344976 7.700965 8.222049 37 H 6.892942 9.094268 4.065646 5.629524 8.089952 38 H 8.066797 10.291228 5.831112 3.485880 9.097274 39 H 6.604210 8.657382 4.894089 3.488859 7.457300 40 H 5.119148 7.208100 2.530721 5.641237 6.205999 41 H 4.201986 4.550511 4.944998 10.729444 4.595762 42 H 7.129320 6.249621 8.280945 14.926806 7.140260 43 H 6.715127 6.103001 7.438729 14.689734 6.986863 44 H 3.263699 3.958503 4.077592 10.951236 4.120687 45 H 2.520376 4.181391 2.755487 9.195445 3.746159 46 H 5.635923 6.957640 3.005709 9.656283 6.662367 47 H 6.638057 7.923505 3.472892 10.549286 7.743681 48 H 6.092833 6.951970 4.187346 11.338541 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895165 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976452 2.526698 1.506845 2.481720 17 C 7.236348 4.808037 4.826089 3.916754 4.665899 18 C 6.680749 4.390956 4.277090 3.673236 4.351180 19 C 10.349759 8.951809 8.927773 8.921265 9.276831 20 C 7.383739 5.363032 5.287829 4.937676 5.488938 21 C 8.362306 6.396939 6.525171 6.143801 6.775064 22 C 9.233767 7.471600 7.589849 7.341023 7.892039 23 C 9.233195 7.660963 7.624628 7.539664 7.941806 24 C 8.356040 6.823506 6.599956 6.600225 6.884448 25 C 7.388633 5.631519 5.348157 5.240417 5.573913 26 C 3.311832 2.515273 1.525467 2.537207 2.998825 27 C 3.728510 3.582608 2.535950 3.621159 3.663565 28 C 4.389207 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075127 4.347947 5.118542 5.094461 30 C 4.367893 4.385603 3.844191 4.417132 4.637189 31 C 3.678104 3.103678 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222117 6.633792 7.634830 33 H 1.080397 2.862559 3.591024 4.876495 5.919303 34 H 4.378176 2.658181 1.930824 2.489939 3.086000 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159782 5.769112 5.885545 4.952576 5.662552 37 H 8.604637 6.548556 6.813266 6.306129 7.047892 38 H 10.066967 8.330094 8.549219 8.270340 8.869596 39 H 8.604183 7.280091 6.942024 7.076630 7.227366 40 H 6.845683 5.148796 4.635739 4.618394 4.802849 41 H 4.016021 3.827847 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057671 43 H 5.013223 5.061998 4.689609 5.088483 5.348192 44 H 2.725996 1.089814 2.184532 2.816711 4.228145 45 H 3.299218 1.089354 2.176918 2.735605 4.181212 46 H 6.069631 4.220291 2.781829 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295909 6.771168 27 C 4.878296 7.245452 6.566109 10.540952 7.384108 28 C 6.127901 8.532494 7.914710 11.877407 8.761556 29 C 6.575930 8.988851 8.556219 12.919439 9.553526 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530376 6.859198 6.612005 11.484813 7.766190 32 H 6.772567 7.962739 7.060511 8.854810 7.138094 33 H 5.741492 7.651100 7.229805 11.268229 8.081980 34 H 2.451170 4.201302 3.186771 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021679 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786976 6.927988 42 H 7.639254 10.054215 9.631883 13.937848 10.623510 43 H 6.509481 8.771561 8.658743 13.616883 9.865588 44 H 3.391313 5.163527 5.013861 9.864996 6.126687 45 H 2.566226 3.952370 3.545704 8.111433 4.479853 46 H 2.769555 4.794070 4.199602 8.596584 5.102675 47 H 2.685485 4.465472 4.391187 9.443554 5.585747 48 H 3.436835 5.699226 5.407532 10.257523 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075602 9.032093 7.931292 6.723575 27 C 8.708506 9.616682 9.375176 8.161164 7.077488 28 C 10.088635 10.998335 10.734669 9.499883 8.439009 29 C 10.842947 11.851621 11.714371 10.535080 9.393699 30 C 10.318477 11.425881 11.450526 10.366117 9.137301 31 C 8.964459 10.094443 10.178190 9.144781 7.885514 32 H 7.904257 8.342080 8.066691 7.310035 6.814884 33 H 9.087718 10.044244 10.101195 9.207081 8.159288 34 H 5.113549 6.002995 5.845744 4.732421 3.546450 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929039 4.246078 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271307 9.065236 8.692097 7.425252 6.442468 42 H 11.919793 12.917802 12.752304 11.552660 10.432632 43 H 11.041170 12.200674 12.309053 11.271458 10.010175 44 H 7.081477 8.234121 8.545211 7.775760 6.546544 45 H 5.411424 6.506038 6.802088 6.089258 4.906367 46 H 6.455910 7.444834 7.324662 6.170925 4.939790 47 H 6.780478 7.938250 8.093234 7.130935 5.817642 48 H 7.837401 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638026 5.628033 6.451499 7.214079 7.222841 33 H 3.154593 3.663419 4.068316 4.068400 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334133 9.147352 10.513023 11.153256 10.504693 38 H 10.051038 10.637756 12.021091 12.844292 12.372096 39 H 8.156038 8.202209 9.488765 10.616710 10.588982 40 H 5.909359 6.146837 7.486503 8.491044 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913694 4.968199 4.034066 45 H 3.460707 4.489025 5.708186 6.127789 5.421317 46 H 3.319655 3.649658 4.729936 5.436238 5.220045 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672601 3.194832 3.928990 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482852 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996801 4.958502 0.000000 35 H 2.825994 7.126517 4.790431 3.490808 0.000000 36 H 7.857974 8.771463 8.579791 5.241507 5.210258 37 H 9.129047 8.364968 9.264305 5.641472 6.806734 38 H 11.025367 9.094146 10.880913 7.025241 8.932640 39 H 9.443117 7.358014 9.480495 5.016872 8.082114 40 H 7.133602 6.456002 7.577523 2.762995 5.631866 41 H 3.363282 5.287711 4.219940 3.180649 4.520109 42 H 3.383830 7.994863 4.832796 6.932983 6.050646 43 H 2.132291 8.009838 4.112014 6.554897 4.560612 44 H 2.795310 5.157570 2.687338 3.642210 2.566842 45 H 4.096932 4.596040 3.788579 2.556627 3.026870 46 H 4.243608 7.405493 6.247132 2.661313 3.059937 47 H 4.431359 8.590076 6.841759 3.892255 2.515895 48 H 3.072645 7.889570 5.747171 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821463 10.108622 7.363617 5.465902 42 H 11.090126 12.235560 13.915622 11.593426 9.509794 43 H 9.718460 11.143419 13.114944 11.547308 9.242501 44 H 6.059214 7.091795 9.038684 8.290285 6.108931 45 H 4.860861 5.513450 7.322381 6.659465 4.598400 46 H 5.801913 6.886820 8.469249 6.397747 4.060304 47 H 5.352694 6.962112 8.866995 7.550234 5.159924 48 H 6.692475 8.111261 9.929697 8.104845 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967134 4.508147 0.000000 45 H 4.571874 7.185465 6.066511 1.770685 0.000000 46 H 3.490949 6.390441 6.053684 4.763553 4.408174 47 H 4.893987 6.873573 5.987127 4.914531 4.827105 48 H 3.557200 5.135110 4.549721 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778339272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000017 -0.000017 0.000022 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1367. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000210 -0.000000083 2 9 0.000000296 0.000000690 0.000000389 3 9 0.000000129 0.000000627 0.000000073 4 8 0.000000031 -0.000000050 0.000000055 5 7 0.000000107 -0.000000059 0.000000443 6 7 0.000000366 -0.000000173 0.000000422 7 7 0.000000666 -0.000000153 0.000000692 8 7 -0.000000244 -0.000000045 -0.000000159 9 7 -0.000000515 -0.000001434 -0.000000758 10 6 0.000000385 -0.000000381 0.000000457 11 6 0.000000408 -0.000000067 0.000000649 12 6 0.000000233 -0.000000062 0.000000250 13 6 0.000000019 0.000000496 0.000000090 14 6 0.000000023 0.000000356 0.000000019 15 6 -0.000000189 0.000000580 -0.000000179 16 6 0.000000006 0.000000121 -0.000000102 17 6 -0.000000157 -0.000000097 -0.000000201 18 6 -0.000000120 -0.000000232 -0.000000263 19 6 -0.000000381 -0.000001303 -0.000000559 20 6 -0.000000242 -0.000000488 -0.000000324 21 6 -0.000000217 -0.000000679 -0.000000396 22 6 -0.000000200 -0.000000965 -0.000000472 23 6 -0.000000438 -0.000000953 -0.000000506 24 6 -0.000000441 -0.000000775 -0.000000548 25 6 -0.000000258 -0.000000601 -0.000000399 26 6 0.000000080 0.000000471 0.000000189 27 6 0.000000140 0.000000441 0.000000068 28 6 -0.000000008 0.000000677 0.000000330 29 6 0.000000250 0.000000885 0.000000248 30 6 0.000000312 0.000000869 0.000000359 31 6 0.000000195 0.000000679 0.000000393 32 1 0.000000386 -0.000000520 0.000000494 33 1 0.000000459 0.000000291 0.000000582 34 1 -0.000000034 -0.000000046 -0.000000097 35 1 0.000000011 0.000000553 0.000000067 36 1 -0.000000149 -0.000000195 -0.000000210 37 1 -0.000000193 -0.000000610 -0.000000251 38 1 -0.000000288 -0.000001062 -0.000000442 39 1 -0.000000412 -0.000000881 -0.000000587 40 1 -0.000000308 -0.000000421 -0.000000419 41 1 -0.000000014 0.000000326 0.000000003 42 1 0.000000232 0.000001021 0.000000391 43 1 0.000000306 0.000001051 0.000000490 44 1 0.000000305 0.000000267 0.000000371 45 1 0.000000200 -0.000000017 0.000000251 46 1 -0.000000257 0.000000396 -0.000000329 47 1 -0.000000263 0.000000587 -0.000000311 48 1 -0.000000141 0.000000678 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000042 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 132 DE= -1.18D-11 DEPred=-4.90D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00282 0.00306 0.00373 0.00552 0.00810 Eigenvalues --- 0.00883 0.01036 0.01250 0.01659 0.01702 Eigenvalues --- 0.01834 0.01947 0.02023 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02227 0.02231 Eigenvalues --- 0.02238 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02289 0.02307 0.02346 0.02372 0.02442 Eigenvalues --- 0.02521 0.02731 0.03336 0.03414 0.04420 Eigenvalues --- 0.04923 0.05060 0.05174 0.05550 0.05587 Eigenvalues --- 0.05620 0.06097 0.06631 0.06991 0.07298 Eigenvalues --- 0.07421 0.08475 0.08658 0.09593 0.12579 Eigenvalues --- 0.14982 0.15687 0.15860 0.15906 0.15975 Eigenvalues --- 0.15995 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16049 0.16085 0.16195 0.17413 0.18094 Eigenvalues --- 0.19150 0.19265 0.21054 0.21945 0.22196 Eigenvalues --- 0.22765 0.22968 0.23276 0.23585 0.23823 Eigenvalues --- 0.24058 0.24183 0.24771 0.24889 0.25012 Eigenvalues --- 0.25067 0.25120 0.25764 0.26136 0.26700 Eigenvalues --- 0.28182 0.29304 0.29613 0.30152 0.30981 Eigenvalues --- 0.33092 0.33732 0.34335 0.34531 0.34710 Eigenvalues --- 0.34733 0.34968 0.35121 0.35466 0.35498 Eigenvalues --- 0.35534 0.35574 0.35594 0.35632 0.35646 Eigenvalues --- 0.35995 0.36078 0.36242 0.36513 0.37269 Eigenvalues --- 0.38630 0.40655 0.40748 0.42737 0.43112 Eigenvalues --- 0.43526 0.44014 0.45985 0.46153 0.46640 Eigenvalues --- 0.47287 0.47421 0.47786 0.47873 0.48194 Eigenvalues --- 0.48571 0.49448 0.50725 0.51722 0.52186 Eigenvalues --- 0.52553 0.53900 0.54333 0.56719 0.60561 Eigenvalues --- 0.65811 0.67331 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.00257264D-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= 2.82093193D-03 Quartic linear search produced a step of -0.47193. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 0.00000 2.09480 A60 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 -0.00000 0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07446 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 0.00000 2.07835 A82 2.05338 0.00000 -0.00000 0.00000 0.00000 2.05338 A83 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 0.00000 -0.00000 0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00001 -0.00000 0.00001 1.25575 D6 -0.85315 0.00000 0.00001 -0.00000 0.00001 -0.85314 D7 -2.95111 -0.00000 0.00001 0.00000 0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 0.00000 -0.00000 -3.13560 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03544 0.00000 0.00000 0.00000 0.00000 0.03545 D14 -1.56807 -0.00000 -0.00001 0.00000 -0.00001 -1.56808 D15 2.57259 -0.00000 -0.00001 0.00000 -0.00001 2.57258 D16 0.53219 -0.00000 -0.00001 0.00000 -0.00001 0.53218 D17 1.54113 -0.00000 -0.00002 -0.00000 -0.00002 1.54112 D18 -0.60139 -0.00000 -0.00002 -0.00000 -0.00002 -0.60141 D19 -2.64179 -0.00000 -0.00002 -0.00000 -0.00002 -2.64181 D20 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 -0.00000 0.00000 -3.13553 D24 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D25 3.13497 0.00000 0.00000 -0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D27 -3.12027 -0.00000 -0.00000 0.00000 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-3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D82 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D83 0.00765 0.00000 0.00000 -0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D85 0.00654 -0.00000 -0.00000 0.00000 0.00000 0.00654 D86 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D87 -3.11724 0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 0.00000 0.00000 -0.00000 0.00000 3.13929 D90 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00096 D91 0.00674 0.00000 0.00000 -0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14081 D94 0.00229 0.00000 0.00000 -0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D97 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 -0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 -0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.174784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927019 6.670891 2 9 0 -1.997759 10.815091 2.821747 3 9 0 2.359741 9.388044 -0.061915 4 8 0 1.085625 8.421242 4.461233 5 7 0 1.126771 11.192984 5.092110 6 7 0 2.133666 10.914653 5.950894 7 7 0 2.715835 12.606084 4.574910 8 7 0 -0.490483 7.381934 6.489618 9 7 0 3.766030 4.254076 11.994206 10 6 0 3.058702 11.785217 5.601522 11 6 0 1.495599 12.200617 4.282499 12 6 0 -0.102814 10.427998 5.112369 13 6 0 -0.055576 9.191729 4.175585 14 6 0 -1.349482 8.336413 4.371340 15 6 0 -1.363213 7.113827 3.443056 16 6 0 -1.475574 7.878473 5.801366 17 6 0 -2.192673 7.231314 8.033136 18 6 0 -0.873234 7.015048 7.765429 19 6 0 2.984003 4.723205 11.281809 20 6 0 0.122014 6.432875 8.683169 21 6 0 -0.114144 6.374126 10.060771 22 6 0 0.817844 5.812392 10.915237 23 6 0 2.013698 5.303866 10.399539 24 6 0 2.264835 5.364891 9.026418 25 6 0 1.323774 5.925795 8.179832 26 6 0 0.065311 9.651162 2.725979 27 6 0 1.174696 9.300939 1.960737 28 6 0 1.276526 9.742012 0.653130 29 6 0 0.310458 10.530606 0.055138 30 6 0 -0.801526 10.887483 0.807236 31 6 0 -0.900509 10.445492 2.113004 32 1 0 4.012330 11.835283 6.108015 33 1 0 0.851236 12.602834 3.514206 34 1 0 0.925571 7.985652 5.320492 35 1 0 -2.207849 8.969388 4.137411 36 1 0 -2.742830 7.006211 8.933923 37 1 0 -1.027322 6.785517 10.475283 38 1 0 0.628415 5.772816 11.981488 39 1 0 3.192713 4.971071 8.628295 40 1 0 1.513360 5.968211 7.114578 41 1 0 1.952441 8.686513 2.392889 42 1 0 0.429438 10.854614 -0.971500 43 1 0 -1.592430 11.502722 0.395397 44 1 0 -0.928569 11.082710 4.834565 45 1 0 -0.245217 10.104489 6.142785 46 1 0 -0.478086 6.499645 3.616351 47 1 0 -2.251508 6.506130 3.627330 48 1 0 -1.372642 7.422596 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476892 3.880726 5.598392 2.842930 0.000000 6 N 5.963112 5.183643 6.207698 3.087811 1.352338 7 N 7.660945 5.338465 5.655327 4.492595 2.188486 8 N 2.551573 5.245162 7.420973 2.771033 4.369512 9 N 9.342946 12.664999 13.178973 9.016403 10.136719 10 C 7.242482 5.851161 6.189467 4.063203 2.083890 11 C 6.630852 4.032001 5.247022 3.805745 1.344183 12 C 4.116098 2.997934 5.823993 2.421453 1.448273 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848549 15 C 3.699063 3.806314 5.596184 2.956827 5.055582 16 C 1.735330 4.215986 7.167043 2.941139 4.273316 17 C 1.718774 6.327718 9.534453 4.992159 5.946694 18 C 2.540405 6.335999 8.794917 4.090504 5.348066 19 C 8.188603 11.554293 12.281307 7.987464 9.144383 20 C 3.985330 7.619287 9.498260 4.765175 6.046808 21 C 4.700654 8.699060 10.847699 6.081525 7.031988 22 C 6.073185 9.922661 11.647343 6.966489 7.934420 23 C 6.759169 10.192562 11.235759 6.770733 7.977290 24 C 6.291674 9.293671 9.939445 5.618961 7.123246 25 C 4.977411 7.977899 8.999266 4.484634 6.108692 26 C 5.271427 2.370688 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658910 28 C 7.589225 4.071283 1.345338 4.035162 4.672504 29 C 7.832706 3.614266 2.349193 4.946107 5.145502 30 C 6.919360 2.344028 3.605184 4.795351 4.708695 31 C 5.605979 1.357526 4.059273 3.681915 3.680173 32 H 8.027194 6.925425 6.840180 4.788858 3.125870 33 H 6.817615 3.433992 5.039752 4.293893 2.133864 34 H 4.129600 4.774444 5.744027 0.976566 3.221741 35 H 2.845340 2.276341 6.218720 3.354444 4.120135 36 H 2.454349 7.240262 10.612938 6.055108 6.874766 37 H 4.424469 8.703782 11.370043 6.580953 7.283161 38 H 6.770438 10.780639 12.692948 7.986078 8.780098 39 H 7.115400 9.737021 9.783826 5.805851 7.448820 40 H 4.918649 7.365365 7.994603 3.638757 5.615877 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112947 43 H 7.354133 2.554271 4.505625 5.761816 5.435908 44 H 4.186253 2.294825 6.136806 3.358537 2.074346 45 H 3.532771 3.821734 6.767377 2.726184 2.042325 46 H 4.196421 4.643692 5.470443 2.617547 5.175022 47 H 3.436260 4.390956 6.571117 3.936941 5.960281 48 H 4.593231 3.475725 4.882341 3.362094 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421707 0.000000 9 N 9.140543 11.220735 7.629017 0.000000 10 C 1.317434 1.358422 5.724886 9.903778 0.000000 11 C 2.200994 1.318668 5.659999 11.303663 2.087024 12 C 2.437581 3.602458 3.365353 10.022223 3.475125 13 C 3.303479 4.415654 2.969722 10.005795 4.296301 14 C 4.612443 5.899011 2.477097 10.046991 5.730592 15 C 5.741401 6.934307 3.180421 10.373499 6.784850 16 C 4.718831 6.436025 1.300248 8.886053 5.988509 17 C 6.051440 8.058593 2.302734 7.749850 7.363947 18 C 5.247943 7.370245 1.381593 6.857718 6.549590 19 C 8.214363 10.353463 6.488913 1.157220 9.063292 20 C 5.621246 7.855839 2.467293 5.384142 6.838732 21 C 6.523812 8.771588 3.729670 4.825820 7.696217 22 C 7.239417 9.484533 4.874555 3.504900 8.302509 23 C 7.161408 9.367053 5.086922 2.591465 8.131476 24 C 6.346330 8.512003 4.253892 3.506460 7.319885 25 C 5.523838 7.717483 2.875534 4.827909 6.632532 26 C 4.034176 4.378971 4.429817 11.345655 4.667261 27 C 4.409654 4.486980 5.192895 11.526332 4.793373 28 C 5.493276 5.065065 6.538875 12.842706 5.642466 29 C 6.183164 5.524652 7.208201 13.923977 6.315795 30 C 5.922273 5.433304 6.683943 13.784520 6.220327 31 C 4.914848 4.879250 5.358008 12.559792 5.444260 32 H 2.098004 2.150684 6.344545 9.601178 1.080948 33 H 3.229866 2.145189 6.157197 12.251865 3.146155 34 H 3.230472 5.010921 1.933013 8.156674 4.366454 35 H 5.091319 6.136744 3.316961 10.938493 6.148908 36 H 6.924926 8.953022 3.344976 7.700963 8.222017 37 H 6.892873 9.094208 4.065641 5.629524 8.089878 38 H 8.066743 10.291174 5.831109 3.485881 9.097210 39 H 6.604258 8.657411 4.894092 3.488858 7.457339 40 H 5.119202 7.208135 2.530726 5.641237 6.206044 41 H 4.202005 4.550496 4.944996 10.729440 4.595770 42 H 7.129343 6.249634 8.280944 14.926804 7.140285 43 H 6.715145 6.103023 7.438730 14.689736 6.986886 44 H 3.263697 3.958506 4.077605 10.951254 4.120688 45 H 2.520372 4.181392 2.755495 9.195465 3.746157 46 H 5.635923 6.957626 3.005703 9.656270 6.662360 47 H 6.638055 7.923499 3.472886 10.549272 7.743676 48 H 6.092839 6.951967 4.187342 11.338531 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976452 2.526698 1.506845 2.481720 17 C 7.236338 4.808032 4.826087 3.916754 4.665902 18 C 6.680741 4.390957 4.277089 3.673235 4.351177 19 C 10.349753 8.951820 8.927775 8.921264 9.276821 20 C 7.383731 5.363037 5.287829 4.937675 5.488933 21 C 8.362278 6.396927 6.525161 6.143797 6.775063 22 C 9.233741 7.471593 7.589842 7.341020 7.892036 23 C 9.233189 7.660973 7.624630 7.539662 7.941797 24 C 8.356054 6.823532 6.599968 6.600225 6.884434 25 C 7.388647 5.631546 5.348170 5.240419 5.573900 26 C 3.311827 2.515273 1.525467 2.537207 2.998825 27 C 3.728496 3.582608 2.535950 3.621159 3.663565 28 C 4.389197 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367901 4.385602 3.844191 4.417132 4.637189 31 C 3.678111 3.103678 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222118 6.633789 7.634828 33 H 1.080397 2.862560 3.591012 4.876493 5.919294 34 H 4.378160 2.658185 1.930825 2.489938 3.085997 35 H 4.917053 2.740302 2.164064 1.091867 2.153751 36 H 8.159772 5.769106 5.885542 4.952577 5.662556 37 H 8.604592 6.548528 6.813248 6.306123 7.047895 38 H 10.066929 8.330078 8.549207 8.270336 8.869595 39 H 8.604212 7.280129 6.942043 7.076632 7.227349 40 H 6.845719 5.148840 4.635764 4.618398 4.802830 41 H 4.015999 3.827847 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168617 6.057672 43 H 5.013237 5.061997 4.689609 5.088483 5.348193 44 H 2.726001 1.089814 2.184532 2.816716 4.228149 45 H 3.299220 1.089354 2.176918 2.735601 4.181209 46 H 6.069618 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295910 6.771167 27 C 4.878296 7.245450 6.566107 10.540950 7.384106 28 C 6.127901 8.532493 7.914709 11.877404 8.761554 29 C 6.575930 8.988850 8.556218 12.919438 9.553524 30 C 5.869397 8.216842 7.963502 12.729700 9.095427 31 C 4.530375 6.859197 6.612004 11.484816 7.766191 32 H 6.772552 7.962705 7.060483 8.854787 7.138066 33 H 5.741493 7.651100 7.229803 11.268226 8.081977 34 H 2.451168 4.201299 3.186768 7.100564 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820890 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782506 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296223 9.786973 6.927985 42 H 7.639254 10.054215 9.631882 13.937847 10.623508 43 H 6.509481 8.771560 8.658743 13.616885 9.865589 44 H 3.391321 5.163532 5.013871 9.865013 6.126700 45 H 2.566222 3.952360 3.545706 8.111452 4.479862 46 H 2.769555 4.794073 4.199599 8.596572 5.102668 47 H 2.685485 4.465477 4.391185 9.443540 5.585740 48 H 3.436835 5.699228 5.407530 10.257513 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075594 9.032094 7.931302 6.723585 27 C 8.708495 9.616671 9.375174 8.161171 7.077497 28 C 10.088624 10.998325 10.734666 9.499889 8.439016 29 C 10.842937 11.851613 11.714370 10.535087 9.393707 30 C 10.318469 11.425874 11.450527 10.366125 9.137310 31 C 8.964451 10.094437 10.178191 9.144790 7.885524 32 H 7.904195 8.342022 8.066667 7.310047 6.814895 33 H 9.087699 10.044226 10.101191 9.207093 8.159302 34 H 5.113537 6.002986 5.845743 4.732431 3.546463 35 H 6.797439 8.066001 8.394746 7.543188 6.170655 36 H 2.929045 4.246081 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271295 9.065224 8.692094 7.425259 6.442476 42 H 11.919784 12.917793 12.752302 11.552666 10.432640 43 H 11.041162 12.200668 12.309055 11.271467 10.010184 44 H 7.081474 8.234123 8.545227 7.775790 6.546574 45 H 5.411414 6.506036 6.802105 6.089293 4.906402 46 H 6.455908 7.444829 7.324651 6.170908 4.939773 47 H 6.780480 7.938248 8.093222 7.130914 5.817621 48 H 7.837399 8.942070 8.944588 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638041 5.628052 6.451525 7.214108 7.222866 33 H 3.154576 3.663387 4.068284 4.068381 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092298 36 H 7.308898 8.320944 9.602675 10.028795 9.212816 37 H 8.334115 9.147334 10.513005 11.153240 10.504678 38 H 10.051025 10.637740 12.021076 12.844278 12.372084 39 H 8.156055 8.202224 9.488778 10.616724 10.588997 40 H 5.909380 6.146856 7.486520 8.491060 8.327095 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968191 4.034059 45 H 3.460707 4.489028 5.708188 6.127788 5.421314 46 H 3.319654 3.649657 4.729935 5.436238 5.220045 47 H 4.008904 4.725184 5.635941 5.959918 5.408478 48 H 2.672602 3.194832 3.928990 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482870 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996792 4.958485 0.000000 35 H 2.825994 7.126517 4.790440 3.490808 0.000000 36 H 7.857973 8.771423 8.579792 5.241503 5.210259 37 H 9.129031 8.364882 9.264273 5.641452 6.806729 38 H 11.025356 9.094068 10.880885 7.025227 8.932637 39 H 9.443133 7.358056 9.480519 5.016891 8.082119 40 H 7.133621 6.456047 7.577553 2.763025 5.631872 41 H 3.363282 5.287726 4.219902 3.180649 4.520109 42 H 3.383830 7.994896 4.832778 6.932983 6.050647 43 H 2.132291 8.009865 4.112021 6.554897 4.560612 44 H 2.795304 5.157569 2.687346 3.642215 2.566848 45 H 4.096928 4.596037 3.788583 2.556635 3.026863 46 H 4.243607 7.405488 6.247115 2.661309 3.059937 47 H 4.431360 8.590072 6.841755 3.892251 2.515895 48 H 3.072646 7.889575 5.747161 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282187 4.950987 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821443 10.108605 7.363631 5.465922 42 H 11.090126 12.235544 13.915608 11.593439 9.509810 43 H 9.718459 11.143405 13.114933 11.547323 9.242518 44 H 6.059218 7.091778 9.038677 8.290325 6.108975 45 H 4.860849 5.513420 7.322369 6.659513 4.598453 46 H 5.801917 6.886823 8.469247 6.397725 4.060279 47 H 5.352701 6.962123 8.866999 7.550206 5.159892 48 H 6.692479 8.111262 9.929695 8.104830 5.718822 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967126 4.508140 0.000000 45 H 4.571879 7.185464 6.066507 1.770685 0.000000 46 H 3.490947 6.390441 6.053684 4.763556 4.408174 47 H 4.893987 6.873574 5.987128 4.914536 4.827101 48 H 3.557201 5.135111 4.549722 4.420182 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780808384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000008 0.000008 -0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1408. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000167 -0.000000084 2 9 0.000000291 0.000000699 0.000000373 3 9 0.000000083 0.000000641 0.000000118 4 8 -0.000000033 0.000000023 0.000000006 5 7 0.000000430 0.000000071 0.000000339 6 7 0.000000281 -0.000000338 0.000000340 7 7 0.000000381 -0.000000101 0.000000542 8 7 -0.000000156 -0.000000031 -0.000000256 9 7 -0.000000509 -0.000001441 -0.000000734 10 6 0.000000366 -0.000000432 0.000000585 11 6 0.000000422 0.000000032 0.000000670 12 6 0.000000257 0.000000081 0.000000317 13 6 0.000000038 0.000000241 0.000000077 14 6 -0.000000041 0.000000373 -0.000000017 15 6 -0.000000194 0.000000550 -0.000000200 16 6 -0.000000052 0.000000173 -0.000000111 17 6 -0.000000208 -0.000000062 -0.000000165 18 6 -0.000000159 -0.000000249 -0.000000225 19 6 -0.000000380 -0.000001292 -0.000000574 20 6 -0.000000227 -0.000000498 -0.000000293 21 6 -0.000000267 -0.000000713 -0.000000345 22 6 -0.000000323 -0.000000920 -0.000000451 23 6 -0.000000346 -0.000000999 -0.000000552 24 6 -0.000000348 -0.000000809 -0.000000505 25 6 -0.000000286 -0.000000515 -0.000000434 26 6 0.000000132 0.000000496 0.000000196 27 6 0.000000081 0.000000453 0.000000127 28 6 0.000000125 0.000000640 0.000000218 29 6 0.000000205 0.000000888 0.000000301 30 6 0.000000253 0.000000880 0.000000407 31 6 0.000000200 0.000000688 0.000000331 32 1 0.000000443 -0.000000538 0.000000524 33 1 0.000000502 0.000000246 0.000000684 34 1 -0.000000045 -0.000000041 -0.000000084 35 1 0.000000052 0.000000530 0.000000085 36 1 -0.000000156 -0.000000188 -0.000000227 37 1 -0.000000179 -0.000000662 -0.000000273 38 1 -0.000000302 -0.000001101 -0.000000430 39 1 -0.000000402 -0.000000839 -0.000000585 40 1 -0.000000294 -0.000000396 -0.000000428 41 1 -0.000000002 0.000000299 0.000000011 42 1 0.000000244 0.000001023 0.000000370 43 1 0.000000337 0.000001049 0.000000488 44 1 0.000000271 0.000000247 0.000000392 45 1 0.000000205 -0.000000011 0.000000277 46 1 -0.000000257 0.000000391 -0.000000322 47 1 -0.000000255 0.000000603 -0.000000313 48 1 -0.000000149 0.000000695 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 133 DE= -1.82D-11 DEPred=-1.17D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00283 0.00361 0.00388 0.00540 0.00810 Eigenvalues --- 0.00882 0.01031 0.01251 0.01659 0.01703 Eigenvalues --- 0.01834 0.01949 0.02028 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02226 0.02231 Eigenvalues --- 0.02237 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02289 0.02308 0.02347 0.02379 0.02444 Eigenvalues --- 0.02522 0.02728 0.03335 0.03415 0.04416 Eigenvalues --- 0.04922 0.05079 0.05170 0.05550 0.05589 Eigenvalues --- 0.05620 0.06092 0.06632 0.07012 0.07291 Eigenvalues --- 0.07394 0.08475 0.08662 0.09586 0.12571 Eigenvalues --- 0.14982 0.15683 0.15860 0.15899 0.15975 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16049 0.16083 0.16190 0.17413 0.18114 Eigenvalues --- 0.19144 0.19231 0.20930 0.21952 0.22198 Eigenvalues --- 0.22760 0.22968 0.23237 0.23584 0.23817 Eigenvalues --- 0.24049 0.24172 0.24770 0.24883 0.25008 Eigenvalues --- 0.25068 0.25118 0.25763 0.26132 0.26691 Eigenvalues --- 0.28159 0.29307 0.29613 0.30141 0.30971 Eigenvalues --- 0.33093 0.33736 0.34341 0.34531 0.34709 Eigenvalues --- 0.34734 0.34972 0.35122 0.35467 0.35504 Eigenvalues --- 0.35536 0.35573 0.35595 0.35635 0.35647 Eigenvalues --- 0.35991 0.36070 0.36249 0.36514 0.37320 Eigenvalues --- 0.38642 0.40658 0.40743 0.42743 0.43118 Eigenvalues --- 0.43512 0.43985 0.45991 0.46153 0.46613 Eigenvalues --- 0.47283 0.47391 0.47780 0.47872 0.48189 Eigenvalues --- 0.48572 0.49452 0.50726 0.51826 0.52130 Eigenvalues --- 0.52570 0.53919 0.54336 0.56662 0.60600 Eigenvalues --- 0.65735 0.67326 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.84727845D-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= 2.83438499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.810042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927013 6.670890 2 9 0 -1.997751 10.815099 2.821754 3 9 0 2.359735 9.388034 -0.061918 4 8 0 1.085624 8.421232 4.461230 5 7 0 1.126780 11.192980 5.092103 6 7 0 2.133688 10.914643 5.950870 7 7 0 2.715833 12.606092 4.574899 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766029 4.254085 11.994213 10 6 0 3.058716 11.785214 5.601497 11 6 0 1.495594 12.200624 4.282500 12 6 0 -0.102804 10.427993 5.112372 13 6 0 -0.055573 9.191725 4.175586 14 6 0 -1.349483 8.336416 4.371342 15 6 0 -1.363223 7.113831 3.443057 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192677 7.231308 8.033135 18 6 0 -0.873237 7.015045 7.765431 19 6 0 2.984002 4.723212 11.281816 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114161 6.374099 10.060770 22 6 0 0.817828 5.812367 10.915237 23 6 0 2.013697 5.303871 10.399544 24 6 0 2.264847 5.364922 9.026427 25 6 0 1.323786 5.925824 8.179840 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174695 9.300933 1.960736 28 6 0 1.276524 9.742006 0.653129 29 6 0 0.310458 10.530605 0.055140 30 6 0 -0.801523 10.887487 0.807240 31 6 0 -0.900504 10.445495 2.113009 32 1 0 4.012350 11.835277 6.107977 33 1 0 0.851218 12.602849 3.514221 34 1 0 0.925571 7.985645 5.320491 35 1 0 -2.207847 8.969395 4.137416 36 1 0 -2.742836 7.006201 8.933920 37 1 0 -1.027350 6.785467 10.475279 38 1 0 0.628387 5.772770 11.981485 39 1 0 3.192737 4.971125 8.628307 40 1 0 1.513382 5.968259 7.114588 41 1 0 1.952438 8.686503 2.392886 42 1 0 0.429438 10.854614 -0.971498 43 1 0 -1.592425 11.502730 0.395404 44 1 0 -0.928561 11.082705 4.834575 45 1 0 -0.245199 10.104483 6.142788 46 1 0 -0.478099 6.499644 3.616349 47 1 0 -2.251521 6.506139 3.627331 48 1 0 -1.372652 7.422602 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476905 3.880719 5.598388 2.842936 0.000000 6 N 5.963134 5.183635 6.207678 3.087809 1.352338 7 N 7.660957 5.338450 5.655331 4.492611 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369514 9 N 9.342946 12.664994 13.178976 9.016402 10.136717 10 C 7.242502 5.851150 6.189452 4.063210 2.083890 11 C 6.630859 4.031987 5.247035 3.805763 1.344183 12 C 4.116107 2.997934 5.823993 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806314 5.596183 2.956827 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273320 17 C 1.718774 6.327720 9.534454 4.992162 5.946706 18 C 2.540405 6.335998 8.794918 4.090506 5.348073 19 C 8.188604 11.554289 12.281310 7.987463 9.144381 20 C 3.985330 7.619285 9.498262 4.765176 6.046813 21 C 4.700653 8.699066 10.847709 6.081536 7.032013 22 C 6.073184 9.922665 11.647352 6.966498 7.934440 23 C 6.759169 10.192559 11.235761 6.770733 7.977290 24 C 6.291675 9.293661 9.939439 5.618951 7.123227 25 C 4.977413 7.977888 8.999259 4.484622 6.108672 26 C 5.271429 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832707 3.614266 2.349193 4.946106 5.145495 30 C 6.919362 2.344028 3.605184 4.795351 4.708687 31 C 5.605981 1.357526 4.059273 3.681915 3.680166 32 H 8.027218 6.925413 6.840156 4.788863 3.125869 33 H 6.817615 3.433976 5.039785 4.293914 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221746 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240264 10.612939 6.055111 6.874780 37 H 4.424468 8.703796 11.370059 6.580971 7.283203 38 H 6.770437 10.780647 12.692962 7.986091 8.780129 39 H 7.115402 9.737004 9.783813 5.805832 7.448785 40 H 4.918652 7.365347 7.994587 3.638730 5.615836 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112940 43 H 7.354135 2.554271 4.505625 5.761816 5.435899 44 H 4.186255 2.294826 6.136811 3.358537 2.074346 45 H 3.532787 3.821739 6.767375 2.726181 2.042325 46 H 4.196415 4.643692 5.470444 2.617547 5.175026 47 H 3.436250 4.390955 6.571116 3.936941 5.960282 48 H 4.593226 3.475725 4.882340 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421715 0.000000 9 N 9.140544 11.220747 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903788 0.000000 11 C 2.200994 1.318668 5.660004 11.303667 2.087024 12 C 2.437581 3.602458 3.365348 10.022212 3.475126 13 C 3.303475 4.415659 2.969721 10.005792 4.296301 14 C 4.612445 5.899014 2.477097 10.046992 5.730594 15 C 5.741401 6.934312 3.180425 10.373507 6.784852 16 C 4.718841 6.436032 1.300248 8.886053 5.988520 17 C 6.051464 8.058608 2.302734 7.749850 7.363970 18 C 5.247960 7.370259 1.381593 6.857718 6.549609 19 C 8.214367 10.353475 6.488914 1.157220 9.063304 20 C 5.621260 7.855853 2.467293 5.384142 6.838750 21 C 6.523851 8.771624 3.729673 4.825820 7.696261 22 C 7.239450 9.484567 4.874557 3.504900 8.302549 23 C 7.161414 9.367066 5.086923 2.591465 8.131490 24 C 6.346309 8.511993 4.253890 3.506461 7.319872 25 C 5.523817 7.717472 2.875532 4.827910 6.632518 26 C 4.034164 4.378970 4.429816 11.345654 4.667252 27 C 4.409637 4.486984 5.192895 11.526333 4.793363 28 C 5.493257 5.065064 6.538875 12.842707 5.642451 29 C 6.183145 5.524644 7.208201 13.923977 6.315776 30 C 5.922258 5.433290 6.683942 13.784518 6.220310 31 C 4.914836 4.879239 5.358007 12.559789 5.444246 32 H 2.098004 2.150684 6.344558 9.601194 1.080948 33 H 3.229866 2.145189 6.157199 12.251867 3.146155 34 H 3.230472 5.010935 1.933014 8.156673 4.366463 35 H 5.091319 6.136740 3.316961 10.938492 6.148907 36 H 6.924954 8.953039 3.344976 7.700965 8.222044 37 H 6.892933 9.094261 4.065646 5.629524 8.089942 38 H 8.066790 10.291221 5.831112 3.485881 9.097265 39 H 6.604215 8.657383 4.894089 3.488859 7.457302 40 H 5.119153 7.208102 2.530721 5.641237 6.206002 41 H 4.201989 4.550509 4.944997 10.729442 4.595764 42 H 7.129324 6.249623 8.280944 14.926805 7.140264 43 H 6.715130 6.103004 7.438729 14.689733 6.986866 44 H 3.263699 3.958503 4.077594 10.951240 4.120688 45 H 2.520376 4.181391 2.755489 9.195449 3.746159 46 H 5.635923 6.957637 3.005708 9.656281 6.662366 47 H 6.638057 7.923504 3.472891 10.549284 7.743680 48 H 6.092834 6.951969 4.187346 11.338539 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236347 4.808037 4.826089 3.916754 4.665899 18 C 6.680748 4.390956 4.277090 3.673236 4.351179 19 C 10.349757 8.951811 8.927773 8.921265 9.276829 20 C 7.383738 5.363033 5.287828 4.937675 5.488937 21 C 8.362303 6.396939 6.525170 6.143801 6.775063 22 C 9.233764 7.471600 7.589848 7.341023 7.892038 23 C 9.233194 7.660965 7.624628 7.539663 7.941804 24 C 8.356040 6.823509 6.599957 6.600224 6.884445 25 C 7.388633 5.631522 5.348158 5.240417 5.573911 26 C 3.311831 2.515273 1.525467 2.537207 2.998825 27 C 3.728509 3.582608 2.535950 3.621159 3.663565 28 C 4.389206 4.717836 3.805916 4.764107 4.653952 29 C 4.697242 5.075127 4.347947 5.118542 5.094461 30 C 4.367895 4.385602 3.844191 4.417132 4.637188 31 C 3.678105 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633792 7.634830 33 H 1.080397 2.862559 3.591022 4.876495 5.919302 34 H 4.378173 2.658182 1.930824 2.489939 3.086000 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159781 5.769112 5.885545 4.952576 5.662552 37 H 8.604632 6.548554 6.813264 6.306129 7.047893 38 H 10.066962 8.330093 8.549218 8.270340 8.869595 39 H 8.604185 7.280096 6.942025 7.076630 7.227363 40 H 6.845686 5.148801 4.635741 4.618394 4.802847 41 H 4.016018 3.827847 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057671 43 H 5.013225 5.061998 4.689609 5.088483 5.348192 44 H 2.725997 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069629 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566109 10.540951 7.384107 28 C 6.127901 8.532494 7.914710 11.877405 8.761555 29 C 6.575930 8.988851 8.556218 12.919438 9.553525 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612004 11.484813 7.766190 32 H 6.772564 7.962734 7.060506 8.854805 7.138089 33 H 5.741493 7.651101 7.229805 11.268229 8.081979 34 H 2.451169 4.201301 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742414 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786974 6.927987 42 H 7.639254 10.054215 9.631883 13.937847 10.623509 43 H 6.509481 8.771561 8.658743 13.616883 9.865588 44 H 3.391315 5.163529 5.013864 9.864999 6.126690 45 H 2.566226 3.952369 3.545705 8.111437 4.479855 46 H 2.769555 4.794070 4.199601 8.596582 5.102674 47 H 2.685485 4.465472 4.391187 9.443551 5.585745 48 H 3.436835 5.699226 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075601 9.032093 7.931293 6.723575 27 C 8.708504 9.616680 9.375175 8.161164 7.077488 28 C 10.088633 10.998333 10.734667 9.499882 8.439008 29 C 10.842945 11.851620 11.714370 10.535079 9.393699 30 C 10.318476 11.425880 11.450525 10.366117 9.137301 31 C 8.964458 10.094442 10.178189 9.144781 7.885514 32 H 7.904248 8.342072 8.066686 7.310034 6.814883 33 H 9.087716 10.044242 10.101194 9.207081 8.159289 34 H 5.113547 6.002993 5.845743 4.732421 3.546451 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246079 5.260284 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065234 8.692095 7.425251 6.442467 42 H 11.919792 12.917800 12.752303 11.552659 10.432632 43 H 11.041169 12.200673 12.309053 11.271459 10.010175 44 H 7.081478 8.234123 8.545214 7.775765 6.546548 45 H 5.411424 6.506039 6.802092 6.089264 4.906372 46 H 6.455909 7.444833 7.324660 6.170922 4.939788 47 H 6.780478 7.938249 8.093232 7.130932 5.817639 48 H 7.837401 8.942073 8.944595 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638029 5.628037 6.451503 7.214084 7.222845 33 H 3.154590 3.663415 4.068312 4.068397 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334131 9.147350 10.513021 11.153255 10.504692 38 H 10.051036 10.637753 12.021089 12.844290 12.372095 39 H 8.156038 8.202209 9.488764 10.616710 10.588982 40 H 5.909360 6.146838 7.486503 8.491044 8.327078 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913692 4.968197 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729935 5.436237 5.220045 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672601 3.194832 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482855 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996799 4.958499 0.000000 35 H 2.825994 7.126517 4.790432 3.490808 0.000000 36 H 7.857974 8.771457 8.579792 5.241506 5.210258 37 H 9.129045 8.364956 9.264302 5.641469 6.806734 38 H 11.025366 9.094135 10.880910 7.025239 8.932640 39 H 9.443117 7.358017 9.480496 5.016873 8.082115 40 H 7.133603 6.456005 7.577525 2.762997 5.631867 41 H 3.363282 5.287714 4.219935 3.180649 4.520109 42 H 3.383830 7.994869 4.832794 6.932983 6.050646 43 H 2.132291 8.009843 4.112016 6.554897 4.560612 44 H 2.795308 5.157570 2.687339 3.642211 2.566843 45 H 4.096931 4.596040 3.788579 2.556629 3.026868 46 H 4.243607 7.405492 6.247130 2.661313 3.059937 47 H 4.431359 8.590076 6.841759 3.892254 2.515895 48 H 3.072645 7.889571 5.747170 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821460 10.108619 7.363617 5.465903 42 H 11.090126 12.235559 13.915620 11.593426 9.509794 43 H 9.718460 11.143418 13.114943 11.547308 9.242502 44 H 6.059217 7.091796 9.038685 8.290290 6.108937 45 H 4.860860 5.513448 7.322381 6.659472 4.598407 46 H 5.801913 6.886820 8.469248 6.397744 4.060301 47 H 5.352695 6.962113 8.866995 7.550230 5.159920 48 H 6.692475 8.111261 9.929697 8.104842 5.718835 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763553 4.408174 47 H 4.893987 6.873573 5.987127 4.914531 4.827104 48 H 3.557201 5.135109 4.549721 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779014756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 -0.000007 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2602 2512. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000228 -0.000000093 2 9 0.000000250 0.000000699 0.000000380 3 9 0.000000123 0.000000636 0.000000090 4 8 -0.000000015 0.000000022 0.000000022 5 7 0.000000169 -0.000000216 0.000000524 6 7 0.000000239 -0.000000088 0.000000350 7 7 0.000000779 -0.000000127 0.000000712 8 7 -0.000000159 -0.000000103 -0.000000103 9 7 -0.000000554 -0.000001423 -0.000000782 10 6 0.000000383 -0.000000365 0.000000501 11 6 0.000000356 -0.000000097 0.000000594 12 6 0.000000275 0.000000064 0.000000298 13 6 0.000000087 0.000000413 0.000000096 14 6 -0.000000002 0.000000366 -0.000000003 15 6 -0.000000193 0.000000541 -0.000000211 16 6 -0.000000121 0.000000164 -0.000000127 17 6 -0.000000069 -0.000000107 -0.000000226 18 6 -0.000000148 -0.000000247 -0.000000183 19 6 -0.000000147 -0.000001425 -0.000000365 20 6 -0.000000236 -0.000000476 -0.000000371 21 6 -0.000000217 -0.000000636 -0.000000441 22 6 -0.000000369 -0.000000862 -0.000000373 23 6 -0.000000509 -0.000000919 -0.000000588 24 6 -0.000000405 -0.000000809 -0.000000735 25 6 -0.000000350 -0.000000584 -0.000000399 26 6 0.000000123 0.000000454 0.000000171 27 6 0.000000067 0.000000477 0.000000115 28 6 0.000000044 0.000000672 0.000000289 29 6 0.000000243 0.000000870 0.000000271 30 6 0.000000263 0.000000884 0.000000364 31 6 0.000000262 0.000000645 0.000000381 32 1 0.000000368 -0.000000524 0.000000495 33 1 0.000000447 0.000000284 0.000000543 34 1 -0.000000049 -0.000000040 -0.000000107 35 1 0.000000035 0.000000526 0.000000084 36 1 -0.000000156 -0.000000183 -0.000000220 37 1 -0.000000165 -0.000000594 -0.000000250 38 1 -0.000000259 -0.000001046 -0.000000419 39 1 -0.000000402 -0.000000921 -0.000000579 40 1 -0.000000314 -0.000000456 -0.000000398 41 1 -0.000000005 0.000000320 0.000000006 42 1 0.000000239 0.000001023 0.000000378 43 1 0.000000309 0.000001049 0.000000483 44 1 0.000000317 0.000000248 0.000000404 45 1 0.000000192 -0.000000018 0.000000225 46 1 -0.000000252 0.000000394 -0.000000324 47 1 -0.000000254 0.000000600 -0.000000310 48 1 -0.000000147 0.000000687 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000083 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 134 DE= -1.32D-11 DEPred=-8.81D-12 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00186 0.00285 0.00374 0.00615 0.00817 Eigenvalues --- 0.00901 0.01075 0.01251 0.01657 0.01710 Eigenvalues --- 0.01835 0.01945 0.02020 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02211 0.02227 0.02231 Eigenvalues --- 0.02238 0.02249 0.02259 0.02264 0.02279 Eigenvalues --- 0.02291 0.02308 0.02346 0.02372 0.02446 Eigenvalues --- 0.02521 0.02737 0.03337 0.03417 0.04437 Eigenvalues --- 0.04929 0.05048 0.05179 0.05553 0.05587 Eigenvalues --- 0.05620 0.06109 0.06633 0.06995 0.07282 Eigenvalues --- 0.07541 0.08476 0.08660 0.09603 0.12580 Eigenvalues --- 0.14986 0.15701 0.15862 0.15923 0.15976 Eigenvalues --- 0.15997 0.16002 0.16003 0.16012 0.16017 Eigenvalues --- 0.16049 0.16134 0.16252 0.17412 0.18113 Eigenvalues --- 0.19151 0.19350 0.21238 0.21960 0.22270 Eigenvalues --- 0.22847 0.22968 0.23392 0.23585 0.23801 Eigenvalues --- 0.24076 0.24214 0.24772 0.24908 0.25021 Eigenvalues --- 0.25057 0.25122 0.25765 0.26142 0.26752 Eigenvalues --- 0.28232 0.29313 0.29610 0.30160 0.30995 Eigenvalues --- 0.33090 0.33737 0.34340 0.34535 0.34710 Eigenvalues --- 0.34733 0.34972 0.35122 0.35470 0.35506 Eigenvalues --- 0.35536 0.35577 0.35595 0.35642 0.35647 Eigenvalues --- 0.35997 0.36085 0.36253 0.36521 0.37341 Eigenvalues --- 0.38649 0.40649 0.40924 0.42766 0.43244 Eigenvalues --- 0.43509 0.44156 0.45993 0.46155 0.46698 Eigenvalues --- 0.47292 0.47472 0.47775 0.47881 0.48296 Eigenvalues --- 0.48571 0.49481 0.50725 0.51860 0.52230 Eigenvalues --- 0.52639 0.53951 0.54458 0.57225 0.60816 Eigenvalues --- 0.66450 0.67351 1.30278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.71597329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27506 0.72494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 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0.00000 0.00000 3.14062 D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 -0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.248654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927020 6.670892 2 9 0 -1.997757 10.815092 2.821747 3 9 0 2.359742 9.388041 -0.061914 4 8 0 1.085624 8.421239 4.461234 5 7 0 1.126772 11.192984 5.092107 6 7 0 2.133670 10.914652 5.950888 7 7 0 2.715833 12.606087 4.574907 8 7 0 -0.490484 7.381935 6.489619 9 7 0 3.766031 4.254075 11.994205 10 6 0 3.058703 11.785219 5.601516 11 6 0 1.495597 12.200619 4.282499 12 6 0 -0.102812 10.427997 5.112370 13 6 0 -0.055575 9.191728 4.175585 14 6 0 -1.349483 8.336414 4.371341 15 6 0 -1.363217 7.113829 3.443057 16 6 0 -1.475575 7.878474 5.801367 17 6 0 -2.192674 7.231315 8.033137 18 6 0 -0.873235 7.015048 7.765430 19 6 0 2.984003 4.723204 11.281809 20 6 0 0.122014 6.432875 8.683170 21 6 0 -0.114148 6.374118 10.060770 22 6 0 0.817841 5.812384 10.915236 23 6 0 2.013698 5.303866 10.399539 24 6 0 2.264838 5.364898 9.026418 25 6 0 1.323777 5.925802 8.179833 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174697 9.300937 1.960738 28 6 0 1.276528 9.742009 0.653130 29 6 0 0.310460 10.530604 0.055139 30 6 0 -0.801524 10.887483 0.807236 31 6 0 -0.900507 10.445492 2.113005 32 1 0 4.012333 11.835285 6.108007 33 1 0 0.851231 12.602838 3.514208 34 1 0 0.925570 7.985650 5.320493 35 1 0 -2.207849 8.969391 4.137413 36 1 0 -2.742831 7.006211 8.933924 37 1 0 -1.027328 6.785504 10.475283 38 1 0 0.628409 5.772803 11.981487 39 1 0 3.192719 4.971084 8.628295 40 1 0 1.513364 5.968224 7.114580 41 1 0 1.952441 8.686510 2.392891 42 1 0 0.429441 10.854612 -0.971499 43 1 0 -1.592427 11.502722 0.395397 44 1 0 -0.928568 11.082709 4.834566 45 1 0 -0.245214 10.104490 6.142786 46 1 0 -0.478091 6.499645 3.616352 47 1 0 -2.251513 6.506133 3.627331 48 1 0 -1.372645 7.422598 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476895 3.880724 5.598390 2.842932 0.000000 6 N 5.963116 5.183640 6.207692 3.087812 1.352338 7 N 7.660947 5.338461 5.655328 4.492600 2.188486 8 N 2.551573 5.245161 7.420972 2.771032 4.369514 9 N 9.342946 12.664998 13.178970 9.016401 10.136720 10 C 7.242486 5.851158 6.189463 4.063206 2.083890 11 C 6.630853 4.031997 5.247024 3.805751 1.344183 12 C 4.116100 2.997934 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699062 3.806313 5.596185 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273317 17 C 1.718774 6.327720 9.534453 4.992159 5.946697 18 C 2.540405 6.335999 8.794916 4.090503 5.348068 19 C 8.188604 11.554292 12.281304 7.987462 9.144384 20 C 3.985330 7.619287 9.498259 4.765174 6.046810 21 C 4.700654 8.699062 10.847700 6.081527 7.031995 22 C 6.073185 9.922663 11.647343 6.966490 7.934426 23 C 6.759169 10.192562 11.235756 6.770731 7.977291 24 C 6.291674 9.293668 9.939440 5.618957 7.123242 25 C 4.977411 7.977896 8.999261 4.484629 6.108687 26 C 5.271428 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832707 3.614266 2.349193 4.946107 5.145499 30 C 6.919361 2.344028 3.605184 4.795351 4.708692 31 C 5.605980 1.357526 4.059273 3.681915 3.680171 32 H 8.027199 6.925422 6.840174 4.788861 3.125869 33 H 6.817615 3.433987 5.039760 4.293899 2.133864 34 H 4.129600 4.774444 5.744027 0.976566 3.221743 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055108 6.874769 37 H 4.424470 8.703788 11.370046 6.580956 7.283173 38 H 6.770438 10.780643 12.692949 7.986079 8.780107 39 H 7.115400 9.737016 9.783818 5.805844 7.448812 40 H 4.918650 7.365359 7.994596 3.638748 5.615867 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112945 43 H 7.354134 2.554271 4.505625 5.761816 5.435905 44 H 4.186253 2.294825 6.136806 3.358537 2.074346 45 H 3.532774 3.821735 6.767377 2.726184 2.042325 46 H 4.196420 4.643691 5.470444 2.617547 5.175024 47 H 3.436258 4.390954 6.571118 3.936942 5.960281 48 H 4.593230 3.475723 4.882342 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421710 0.000000 9 N 9.140545 11.220740 7.629017 0.000000 10 C 1.317434 1.358423 5.724890 9.903782 0.000000 11 C 2.200994 1.318668 5.660001 11.303665 2.087024 12 C 2.437581 3.602458 3.365353 10.022221 3.475125 13 C 3.303478 4.415656 2.969722 10.005793 4.296302 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741402 6.934309 3.180422 10.373500 6.784852 16 C 4.718833 6.436027 1.300248 8.886053 5.988512 17 C 6.051445 8.058597 2.302734 7.749850 7.363952 18 C 5.247948 7.370249 1.381593 6.857718 6.549595 19 C 8.214366 10.353468 6.488913 1.157220 9.063297 20 C 5.621251 7.855844 2.467293 5.384142 6.838737 21 C 6.523823 8.771598 3.729671 4.825820 7.696229 22 C 7.239427 9.484543 4.874556 3.504900 8.302520 23 C 7.161411 9.367058 5.086922 2.591465 8.131482 24 C 6.346327 8.512002 4.253891 3.506461 7.319884 25 C 5.523834 7.717482 2.875533 4.827909 6.632530 26 C 4.034173 4.378971 4.429816 11.345653 4.667259 27 C 4.409649 4.486981 5.192895 11.526330 4.793371 28 C 5.493271 5.065064 6.538874 12.842703 5.642462 29 C 6.183159 5.524650 7.208201 13.923975 6.315790 30 C 5.922269 5.433300 6.683942 13.784518 6.220322 31 C 4.914844 4.879247 5.358008 12.559790 5.444256 32 H 2.098004 2.150684 6.344550 9.601184 1.080948 33 H 3.229866 2.145189 6.157198 12.251867 3.146155 34 H 3.230473 5.010926 1.933012 8.156672 4.366458 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924932 8.953025 3.344976 7.700965 8.222023 37 H 6.892889 9.094223 4.065643 5.629524 8.089895 38 H 8.066756 10.291188 5.831110 3.485881 9.097225 39 H 6.604249 8.657405 4.894091 3.488859 7.457332 40 H 5.119191 7.208127 2.530724 5.641237 6.206035 41 H 4.202001 4.550500 4.944996 10.729437 4.595769 42 H 7.129338 6.249630 8.280944 14.926802 7.140279 43 H 6.715140 6.103018 7.438730 14.689734 6.986880 44 H 3.263698 3.958505 4.077603 10.951252 4.120688 45 H 2.520372 4.181391 2.755495 9.195463 3.746157 46 H 5.635925 6.957630 3.005704 9.656271 6.662363 47 H 6.638057 7.923501 3.472887 10.549274 7.743678 48 H 6.092838 6.951969 4.187343 11.338532 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481720 17 C 7.236340 4.808033 4.826087 3.916754 4.665901 18 C 6.680743 4.390957 4.277089 3.673236 4.351178 19 C 10.349755 8.951819 8.927774 8.921264 9.276822 20 C 7.383733 5.363037 5.287828 4.937675 5.488933 21 C 8.362285 6.396931 6.525163 6.143799 6.775063 22 C 9.233748 7.471596 7.589843 7.341020 7.892036 23 C 9.233191 7.660972 7.624629 7.539662 7.941798 24 C 8.356051 6.823527 6.599964 6.600224 6.884436 25 C 7.388644 5.631540 5.348166 5.240418 5.573902 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728499 3.582607 2.535950 3.621159 3.663566 28 C 4.389199 4.717836 3.805916 4.764108 4.653953 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367899 4.385602 3.844191 4.417132 4.637188 31 C 3.678109 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591015 4.876494 5.919296 34 H 4.378165 2.658184 1.930825 2.489938 3.085998 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159773 5.769107 5.885543 4.952577 5.662555 37 H 8.604604 6.548536 6.813252 6.306125 7.047895 38 H 10.066939 8.330084 8.549210 8.270337 8.869594 39 H 8.604206 7.280121 6.942037 7.076631 7.227351 40 H 6.845711 5.148830 4.635757 4.618396 4.802833 41 H 4.016004 3.827847 2.732284 3.865170 3.817036 42 H 5.527469 6.121989 5.430737 6.168617 6.057672 43 H 5.013233 5.061997 4.689608 5.088483 5.348192 44 H 2.726000 1.089814 2.184532 2.816715 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069621 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295908 6.771166 27 C 4.878296 7.245450 6.566107 10.540948 7.384105 28 C 6.127901 8.532493 7.914708 11.877402 8.761553 29 C 6.575930 8.988851 8.556217 12.919436 9.553524 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612004 11.484814 7.766190 32 H 6.772556 7.962711 7.060489 8.854794 7.138073 33 H 5.741493 7.651100 7.229804 11.268228 8.081978 34 H 2.451168 4.201298 3.186767 7.100562 3.790041 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859627 5.067074 4.644700 2.672084 3.401621 39 H 6.183640 5.870716 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786970 6.927983 42 H 7.639254 10.054215 9.631882 13.937844 10.623507 43 H 6.509481 8.771561 8.658743 13.616884 9.865588 44 H 3.391319 5.163532 5.013870 9.865012 6.126699 45 H 2.566223 3.952362 3.545707 8.111451 4.479862 46 H 2.769555 4.794072 4.199599 8.596573 5.102669 47 H 2.685485 4.465476 4.391185 9.443543 5.585741 48 H 3.436835 5.699228 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075595 9.032092 7.931298 6.723581 27 C 8.708496 9.616672 9.375172 8.161167 7.077492 28 C 10.088625 10.998325 10.734664 9.499884 8.439012 29 C 10.842939 11.851613 11.714368 10.535082 9.393703 30 C 10.318471 11.425876 11.450525 10.366121 9.137306 31 C 8.964453 10.094438 10.178190 9.144787 7.885521 32 H 7.904209 8.342036 8.066673 7.310046 6.814894 33 H 9.087705 10.044232 10.101193 9.207091 8.159299 34 H 5.113539 6.002986 5.845742 4.732426 3.546458 35 H 6.797440 8.066001 8.394746 7.543187 6.170654 36 H 2.929044 4.246081 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271295 9.065224 8.692091 7.425253 6.442471 42 H 11.919785 12.917794 12.752300 11.552662 10.432635 43 H 11.041165 12.200670 12.309054 11.271464 10.010181 44 H 7.081477 8.234125 8.545226 7.775785 6.546568 45 H 5.411419 6.506039 6.802104 6.089287 4.906396 46 H 6.455908 7.444829 7.324652 6.170910 4.939776 47 H 6.780479 7.938248 8.093224 7.130918 5.817625 48 H 7.837399 8.942071 8.944589 7.837206 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638038 5.628049 6.451520 7.214101 7.222861 33 H 3.154579 3.663394 4.068290 4.068384 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028796 9.212817 37 H 8.334120 9.147338 10.513009 11.153244 10.504682 38 H 10.051027 10.637742 12.021078 12.844280 12.372087 39 H 8.156048 8.202217 9.488771 10.616718 10.588991 40 H 5.909373 6.146849 7.486513 8.491054 8.327088 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968192 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649657 4.729936 5.436237 5.220044 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996796 4.958489 0.000000 35 H 2.825994 7.126517 4.790437 3.490808 0.000000 36 H 7.857973 8.771431 8.579792 5.241503 5.210259 37 H 9.129036 8.364901 9.264282 5.641455 6.806731 38 H 11.025359 9.094086 10.880893 7.025228 8.932639 39 H 9.443127 7.358049 9.480513 5.016885 8.082117 40 H 7.133614 6.456039 7.577546 2.763016 5.631869 41 H 3.363282 5.287724 4.219910 3.180649 4.520110 42 H 3.383830 7.994888 4.832781 6.932983 6.050648 43 H 2.132291 8.009859 4.112019 6.554897 4.560613 44 H 2.795305 5.157569 2.687344 3.642214 2.566845 45 H 4.096929 4.596038 3.788582 2.556634 3.026864 46 H 4.243606 7.405491 6.247119 2.661311 3.059937 47 H 4.431359 8.590074 6.841756 3.892252 2.515895 48 H 3.072645 7.889575 5.747163 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821446 10.108607 7.363624 5.465914 42 H 11.090126 12.235548 13.915611 11.593432 9.509803 43 H 9.718460 11.143410 13.114936 11.547317 9.242512 44 H 6.059218 7.091785 9.038682 8.290317 6.108965 45 H 4.860851 5.513429 7.322374 6.659504 4.598443 46 H 5.801916 6.886822 8.469246 6.397728 4.060283 47 H 5.352700 6.962121 8.866998 7.550211 5.159899 48 H 6.692478 8.111262 9.929695 8.104831 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967127 4.508141 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490949 6.390440 6.053683 4.763554 4.408175 47 H 4.893988 6.873574 5.987127 4.914534 4.827102 48 H 3.557202 5.135111 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780604795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000005 0.000005 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2201 1118. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000203 -0.000000064 2 9 0.000000277 0.000000702 0.000000377 3 9 0.000000071 0.000000638 0.000000128 4 8 0.000000001 0.000000062 -0.000000019 5 7 0.000000312 0.000000046 0.000000339 6 7 0.000000351 -0.000000355 0.000000413 7 7 0.000000396 -0.000000128 0.000000620 8 7 -0.000000137 -0.000000048 -0.000000186 9 7 -0.000000495 -0.000001454 -0.000000716 10 6 0.000000419 -0.000000380 0.000000526 11 6 0.000000456 0.000000069 0.000000589 12 6 0.000000201 0.000000078 0.000000316 13 6 0.000000069 0.000000241 0.000000130 14 6 -0.000000027 0.000000383 -0.000000020 15 6 -0.000000188 0.000000538 -0.000000208 16 6 -0.000000043 0.000000139 -0.000000051 17 6 -0.000000170 -0.000000103 -0.000000203 18 6 -0.000000164 -0.000000215 -0.000000289 19 6 -0.000000404 -0.000001270 -0.000000607 20 6 -0.000000236 -0.000000494 -0.000000293 21 6 -0.000000239 -0.000000697 -0.000000345 22 6 -0.000000312 -0.000000945 -0.000000447 23 6 -0.000000377 -0.000000987 -0.000000532 24 6 -0.000000352 -0.000000790 -0.000000519 25 6 -0.000000276 -0.000000552 -0.000000435 26 6 0.000000107 0.000000484 0.000000182 27 6 0.000000106 0.000000447 0.000000096 28 6 0.000000116 0.000000666 0.000000185 29 6 0.000000203 0.000000872 0.000000326 30 6 0.000000279 0.000000879 0.000000386 31 6 0.000000176 0.000000716 0.000000302 32 1 0.000000411 -0.000000554 0.000000506 33 1 0.000000500 0.000000244 0.000000681 34 1 -0.000000072 -0.000000049 -0.000000085 35 1 0.000000047 0.000000527 0.000000084 36 1 -0.000000161 -0.000000187 -0.000000225 37 1 -0.000000186 -0.000000658 -0.000000275 38 1 -0.000000300 -0.000001098 -0.000000441 39 1 -0.000000403 -0.000000841 -0.000000583 40 1 -0.000000295 -0.000000395 -0.000000413 41 1 0.000000002 0.000000293 0.000000020 42 1 0.000000247 0.000001019 0.000000379 43 1 0.000000336 0.000001045 0.000000495 44 1 0.000000303 0.000000253 0.000000413 45 1 0.000000191 -0.000000044 0.000000271 46 1 -0.000000252 0.000000392 -0.000000321 47 1 -0.000000252 0.000000608 -0.000000310 48 1 -0.000000149 0.000000697 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001454 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000027 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 135 DE= -3.37D-11 DEPred=-3.25D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00283 0.00366 0.00390 0.00547 0.00811 Eigenvalues --- 0.00882 0.01030 0.01251 0.01659 0.01706 Eigenvalues --- 0.01834 0.01950 0.02028 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02226 0.02231 Eigenvalues --- 0.02237 0.02249 0.02261 0.02264 0.02279 Eigenvalues --- 0.02289 0.02308 0.02347 0.02380 0.02445 Eigenvalues --- 0.02522 0.02728 0.03336 0.03415 0.04416 Eigenvalues --- 0.04922 0.05082 0.05171 0.05550 0.05589 Eigenvalues --- 0.05620 0.06095 0.06632 0.07009 0.07293 Eigenvalues --- 0.07393 0.08475 0.08662 0.09586 0.12573 Eigenvalues --- 0.14982 0.15683 0.15860 0.15898 0.15975 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16049 0.16080 0.16189 0.17413 0.18108 Eigenvalues --- 0.19145 0.19229 0.20950 0.21952 0.22196 Eigenvalues --- 0.22762 0.22969 0.23249 0.23586 0.23824 Eigenvalues --- 0.24055 0.24175 0.24770 0.24884 0.25008 Eigenvalues --- 0.25070 0.25118 0.25764 0.26137 0.26692 Eigenvalues --- 0.28157 0.29307 0.29614 0.30144 0.30972 Eigenvalues --- 0.33094 0.33736 0.34340 0.34531 0.34709 Eigenvalues --- 0.34734 0.34972 0.35122 0.35466 0.35503 Eigenvalues --- 0.35536 0.35574 0.35595 0.35635 0.35648 Eigenvalues --- 0.35990 0.36071 0.36248 0.36513 0.37313 Eigenvalues --- 0.38647 0.40662 0.40753 0.42744 0.43134 Eigenvalues --- 0.43514 0.43985 0.45991 0.46153 0.46608 Eigenvalues --- 0.47284 0.47387 0.47780 0.47881 0.48194 Eigenvalues --- 0.48573 0.49448 0.50728 0.51823 0.52127 Eigenvalues --- 0.52565 0.53915 0.54335 0.56644 0.60598 Eigenvalues --- 0.65704 0.67326 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.82751837D-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= 2.83422435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.673848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927012 6.670889 2 9 0 -1.997751 10.815100 2.821755 3 9 0 2.359735 9.388034 -0.061919 4 8 0 1.085624 8.421231 4.461230 5 7 0 1.126781 11.192980 5.092102 6 7 0 2.133691 10.914641 5.950868 7 7 0 2.715833 12.606092 4.574897 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766029 4.254087 11.994215 10 6 0 3.058718 11.785213 5.601493 11 6 0 1.495593 12.200625 4.282500 12 6 0 -0.102803 10.427992 5.112373 13 6 0 -0.055573 9.191725 4.175586 14 6 0 -1.349483 8.336416 4.371343 15 6 0 -1.363223 7.113832 3.443057 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192678 7.231306 8.033134 18 6 0 -0.873238 7.015045 7.765431 19 6 0 2.984001 4.723213 11.281817 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114163 6.374096 10.060769 22 6 0 0.817826 5.812365 10.915237 23 6 0 2.013696 5.303872 10.399545 24 6 0 2.264848 5.364926 9.026428 25 6 0 1.323787 5.925826 8.179841 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174694 9.300932 1.960736 28 6 0 1.276524 9.742006 0.653128 29 6 0 0.310458 10.530606 0.055141 30 6 0 -0.801523 10.887488 0.807241 31 6 0 -0.900504 10.445496 2.113009 32 1 0 4.012353 11.835275 6.107972 33 1 0 0.851217 12.602851 3.514222 34 1 0 0.925571 7.985644 5.320491 35 1 0 -2.207847 8.969396 4.137417 36 1 0 -2.742836 7.006199 8.933919 37 1 0 -1.027353 6.785462 10.475279 38 1 0 0.628384 5.772766 11.981485 39 1 0 3.192739 4.971130 8.628309 40 1 0 1.513385 5.968264 7.114590 41 1 0 1.952437 8.686502 2.392885 42 1 0 0.429437 10.854615 -0.971498 43 1 0 -1.592424 11.502732 0.395405 44 1 0 -0.928560 11.082705 4.834576 45 1 0 -0.245196 10.104482 6.142789 46 1 0 -0.478100 6.499644 3.616349 47 1 0 -2.251522 6.506140 3.627331 48 1 0 -1.372653 7.422603 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476907 3.880718 5.598387 2.842937 0.000000 6 N 5.963137 5.183634 6.207675 3.087808 1.352338 7 N 7.660959 5.338448 5.655331 4.492612 2.188486 8 N 2.551573 5.245160 7.420974 2.771033 4.369514 9 N 9.342946 12.664994 13.178977 9.016403 10.136717 10 C 7.242505 5.851148 6.189450 4.063210 2.083890 11 C 6.630860 4.031986 5.247036 3.805764 1.344183 12 C 4.116108 2.997934 5.823993 2.421454 1.448273 13 C 4.044526 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699056 3.806314 5.596183 2.956827 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273321 17 C 1.718774 6.327720 9.534454 4.992162 5.946708 18 C 2.540405 6.335998 8.794918 4.090506 5.348074 19 C 8.188604 11.554289 12.281311 7.987464 9.144381 20 C 3.985330 7.619285 9.498263 4.765177 6.046813 21 C 4.700653 8.699066 10.847710 6.081537 7.032015 22 C 6.073184 9.922665 11.647354 6.966499 7.934442 23 C 6.759169 10.192558 11.235762 6.770733 7.977290 24 C 6.291675 9.293660 9.939439 5.618950 7.123225 25 C 4.977413 7.977887 8.999259 4.484621 6.108670 26 C 5.271429 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658906 28 C 7.589226 4.071283 1.345338 4.035161 4.672498 29 C 7.832707 3.614266 2.349193 4.946106 5.145494 30 C 6.919362 2.344028 3.605184 4.795351 4.708686 31 C 5.605982 1.357526 4.059273 3.681915 3.680165 32 H 8.027221 6.925412 6.840153 4.788863 3.125869 33 H 6.817615 3.433974 5.039788 4.293916 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221746 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240264 10.612939 6.055112 6.874782 37 H 4.424468 8.703797 11.370061 6.580973 7.283207 38 H 6.770436 10.780648 12.692964 7.986093 8.780132 39 H 7.115402 9.737003 9.783813 5.805831 7.448782 40 H 4.918653 7.365346 7.994586 3.638728 5.615832 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112939 43 H 7.354135 2.554271 4.505625 5.761816 5.435898 44 H 4.186256 2.294827 6.136812 3.358537 2.074346 45 H 3.532789 3.821739 6.767375 2.726181 2.042325 46 H 4.196414 4.643692 5.470444 2.617547 5.175026 47 H 3.436248 4.390955 6.571116 3.936941 5.960282 48 H 4.593225 3.475725 4.882340 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433571 6.421716 0.000000 9 N 9.140545 11.220748 7.629017 0.000000 10 C 1.317434 1.358423 5.724897 9.903790 0.000000 11 C 2.200994 1.318668 5.660004 11.303667 2.087024 12 C 2.437582 3.602458 3.365348 10.022211 3.475126 13 C 3.303474 4.415659 2.969721 10.005792 4.296301 14 C 4.612445 5.899014 2.477098 10.046992 5.730594 15 C 5.741400 6.934312 3.180426 10.373509 6.784852 16 C 4.718842 6.436032 1.300248 8.886053 5.988521 17 C 6.051467 8.058611 2.302734 7.749851 7.363973 18 C 5.247962 7.370260 1.381593 6.857718 6.549611 19 C 8.214367 10.353476 6.488914 1.157220 9.063305 20 C 5.621261 7.855855 2.467293 5.384142 6.838752 21 C 6.523855 8.771627 3.729673 4.825820 7.696266 22 C 7.239453 9.484570 4.874558 3.504900 8.302553 23 C 7.161415 9.367067 5.086923 2.591465 8.131492 24 C 6.346307 8.511992 4.253890 3.506461 7.319870 25 C 5.523815 7.717471 2.875531 4.827910 6.632516 26 C 4.034163 4.378969 4.429816 11.345654 4.667251 27 C 4.409635 4.486984 5.192896 11.526334 4.793361 28 C 5.493255 5.065064 6.538875 12.842708 5.642449 29 C 6.183143 5.524642 7.208201 13.923978 6.315774 30 C 5.922256 5.433289 6.683942 13.784518 6.220307 31 C 4.914834 4.879238 5.358007 12.559789 5.444245 32 H 2.098004 2.150684 6.344559 9.601195 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230472 5.010936 1.933014 8.156673 4.366463 35 H 5.091320 6.136739 3.316961 10.938493 6.148906 36 H 6.924957 8.953041 3.344976 7.700965 8.222048 37 H 6.892940 9.094267 4.065646 5.629524 8.089949 38 H 8.066795 10.291226 5.831112 3.485881 9.097271 39 H 6.604210 8.657380 4.894089 3.488859 7.457298 40 H 5.119148 7.208098 2.530721 5.641237 6.205998 41 H 4.201987 4.550510 4.944998 10.729443 4.595763 42 H 7.129322 6.249622 8.280944 14.926805 7.140262 43 H 6.715128 6.103002 7.438729 14.689733 6.986864 44 H 3.263700 3.958503 4.077593 10.951238 4.120688 45 H 2.520376 4.181391 2.755488 9.195447 3.746159 46 H 5.635923 6.957638 3.005709 9.656283 6.662366 47 H 6.638057 7.923504 3.472892 10.549285 7.743680 48 H 6.092833 6.951969 4.187346 11.338541 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976452 2.526698 1.506845 2.481720 17 C 7.236348 4.808038 4.826089 3.916754 4.665898 18 C 6.680749 4.390956 4.277090 3.673236 4.351179 19 C 10.349758 8.951810 8.927773 8.921265 9.276830 20 C 7.383739 5.363033 5.287828 4.937675 5.488938 21 C 8.362306 6.396940 6.525171 6.143801 6.775064 22 C 9.233766 7.471600 7.589849 7.341023 7.892039 23 C 9.233194 7.660964 7.624628 7.539663 7.941805 24 C 8.356039 6.823507 6.599956 6.600224 6.884447 25 C 7.388632 5.631520 5.348157 5.240417 5.573913 26 C 3.311831 2.515273 1.525467 2.537207 2.998825 27 C 3.728509 3.582608 2.535950 3.621159 3.663565 28 C 4.389207 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075127 4.347948 5.118542 5.094461 30 C 4.367894 4.385602 3.844191 4.417132 4.637188 31 C 3.678104 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222116 6.633792 7.634830 33 H 1.080397 2.862559 3.591023 4.876495 5.919302 34 H 4.378174 2.658182 1.930824 2.489939 3.086000 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159782 5.769113 5.885546 4.952576 5.662551 37 H 8.604636 6.548556 6.813266 6.306129 7.047892 38 H 10.066966 8.330094 8.549219 8.270340 8.869595 39 H 8.604182 7.280092 6.942024 7.076630 7.227365 40 H 6.845683 5.148797 4.635739 4.618394 4.802849 41 H 4.016019 3.827847 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057671 43 H 5.013224 5.061998 4.689609 5.088483 5.348192 44 H 2.725996 1.089814 2.184532 2.816711 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069630 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295909 6.771167 27 C 4.878296 7.245452 6.566109 10.540951 7.384108 28 C 6.127901 8.532494 7.914710 11.877406 8.761556 29 C 6.575930 8.988851 8.556218 12.919439 9.553525 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530376 6.859199 6.612005 11.484813 7.766190 32 H 6.772566 7.962738 7.060509 8.854807 7.138092 33 H 5.741493 7.651101 7.229806 11.268229 8.081980 34 H 2.451170 4.201302 3.186771 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786975 6.927987 42 H 7.639254 10.054215 9.631883 13.937848 10.623509 43 H 6.509481 8.771561 8.658743 13.616883 9.865588 44 H 3.391314 5.163529 5.013863 9.864998 6.126689 45 H 2.566226 3.952370 3.545705 8.111435 4.479854 46 H 2.769555 4.794069 4.199601 8.596584 5.102675 47 H 2.685485 4.465471 4.391187 9.443553 5.585746 48 H 3.436835 5.699225 5.407532 10.257522 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075602 9.032093 7.931292 6.723574 27 C 8.708506 9.616681 9.375176 8.161163 7.077488 28 C 10.088634 10.998334 10.734668 9.499882 8.439008 29 C 10.842946 11.851621 11.714370 10.535079 9.393699 30 C 10.318477 11.425881 11.450525 10.366116 9.137300 31 C 8.964459 10.094443 10.178189 9.144780 7.885514 32 H 7.904253 8.342077 8.066689 7.310033 6.814882 33 H 9.087718 10.044244 10.101194 9.207080 8.159287 34 H 5.113549 6.002994 5.845743 4.732420 3.546450 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929039 4.246078 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271306 9.065235 8.692096 7.425251 6.442467 42 H 11.919793 12.917801 12.752303 11.552659 10.432632 43 H 11.041170 12.200674 12.309053 11.271458 10.010175 44 H 7.081478 8.234123 8.545213 7.775762 6.546545 45 H 5.411425 6.506040 6.802090 6.089261 4.906369 46 H 6.455910 7.444834 7.324662 6.170924 4.939789 47 H 6.780477 7.938249 8.093233 7.130934 5.817641 48 H 7.837401 8.942074 8.944596 7.837217 6.554285 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638027 5.628034 6.451501 7.214081 7.222843 33 H 3.154592 3.663417 4.068314 4.068399 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334133 9.147352 10.513023 11.153256 10.504693 38 H 10.051037 10.637755 12.021091 12.844291 12.372096 39 H 8.156037 8.202208 9.488764 10.616710 10.588981 40 H 5.909359 6.146836 7.486502 8.491043 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913693 4.968197 4.034065 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729935 5.436237 5.220045 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672601 3.194832 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482853 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996800 4.958501 0.000000 35 H 2.825994 7.126517 4.790432 3.490808 0.000000 36 H 7.857974 8.771462 8.579793 5.241507 5.210258 37 H 9.129047 8.364964 9.264305 5.641471 6.806734 38 H 11.025367 9.094142 10.880912 7.025240 8.932640 39 H 9.443116 7.358013 9.480494 5.016872 8.082114 40 H 7.133602 6.456001 7.577523 2.762995 5.631866 41 H 3.363282 5.287712 4.219938 3.180649 4.520109 42 H 3.383830 7.994866 4.832795 6.932983 6.050646 43 H 2.132291 8.009840 4.112015 6.554897 4.560612 44 H 2.795309 5.157570 2.687338 3.642211 2.566842 45 H 4.096931 4.596040 3.788579 2.556628 3.026869 46 H 4.243607 7.405492 6.247131 2.661313 3.059937 47 H 4.431359 8.590076 6.841759 3.892255 2.515895 48 H 3.072645 7.889570 5.747170 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821462 10.108621 7.363616 5.465901 42 H 11.090126 12.235560 13.915622 11.593425 9.509794 43 H 9.718460 11.143419 13.114944 11.547307 9.242501 44 H 6.059217 7.091797 9.038685 8.290287 6.108933 45 H 4.860861 5.513450 7.322382 6.659468 4.598402 46 H 5.801912 6.886820 8.469248 6.397746 4.060303 47 H 5.352694 6.962112 8.866995 7.550233 5.159923 48 H 6.692474 8.111261 9.929697 8.104844 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967133 4.508146 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763553 4.408174 47 H 4.893987 6.873573 5.987126 4.914531 4.827105 48 H 3.557201 5.135109 4.549721 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778650462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2595 2523. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2363 79. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000215 -0.000000099 2 9 0.000000251 0.000000701 0.000000379 3 9 0.000000134 0.000000635 0.000000080 4 8 -0.000000035 0.000000022 0.000000027 5 7 0.000000262 -0.000000192 0.000000556 6 7 0.000000163 -0.000000071 0.000000285 7 7 0.000000793 -0.000000085 0.000000664 8 7 -0.000000151 -0.000000084 -0.000000190 9 7 -0.000000432 -0.000001494 -0.000000677 10 6 0.000000364 -0.000000410 0.000000544 11 6 0.000000288 -0.000000159 0.000000639 12 6 0.000000314 0.000000090 0.000000286 13 6 0.000000067 0.000000412 0.000000057 14 6 -0.000000001 0.000000361 0.000000016 15 6 -0.000000188 0.000000546 -0.000000209 16 6 -0.000000160 0.000000195 -0.000000183 17 6 -0.000000122 -0.000000093 -0.000000218 18 6 -0.000000177 -0.000000262 -0.000000102 19 6 -0.000000571 -0.000001175 -0.000000741 20 6 -0.000000229 -0.000000480 -0.000000389 21 6 -0.000000207 -0.000000656 -0.000000352 22 6 -0.000000141 -0.000000965 -0.000000452 23 6 -0.000000370 -0.000000999 -0.000000475 24 6 -0.000000428 -0.000000831 -0.000000467 25 6 -0.000000278 -0.000000615 -0.000000391 26 6 0.000000132 0.000000455 0.000000160 27 6 0.000000027 0.000000489 0.000000147 28 6 0.000000045 0.000000655 0.000000318 29 6 0.000000250 0.000000877 0.000000255 30 6 0.000000240 0.000000890 0.000000380 31 6 0.000000306 0.000000607 0.000000410 32 1 0.000000392 -0.000000513 0.000000507 33 1 0.000000454 0.000000290 0.000000548 34 1 -0.000000033 -0.000000041 -0.000000114 35 1 0.000000039 0.000000515 0.000000086 36 1 -0.000000154 -0.000000186 -0.000000214 37 1 -0.000000186 -0.000000587 -0.000000255 38 1 -0.000000284 -0.000001035 -0.000000463 39 1 -0.000000444 -0.000000892 -0.000000594 40 1 -0.000000318 -0.000000443 -0.000000427 41 1 -0.000000008 0.000000324 -0.000000002 42 1 0.000000238 0.000001026 0.000000369 43 1 0.000000306 0.000001052 0.000000477 44 1 0.000000316 0.000000247 0.000000407 45 1 0.000000194 -0.000000012 0.000000219 46 1 -0.000000258 0.000000396 -0.000000326 47 1 -0.000000255 0.000000596 -0.000000312 48 1 -0.000000146 0.000000684 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000080 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 136 DE= 2.00D-11 DEPred=-6.67D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00204 0.00285 0.00375 0.00616 0.00818 Eigenvalues --- 0.00894 0.01069 0.01250 0.01657 0.01711 Eigenvalues --- 0.01835 0.01946 0.02020 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02211 0.02227 0.02231 Eigenvalues --- 0.02238 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02291 0.02307 0.02346 0.02372 0.02448 Eigenvalues --- 0.02521 0.02735 0.03337 0.03417 0.04433 Eigenvalues --- 0.04928 0.05051 0.05178 0.05553 0.05587 Eigenvalues --- 0.05620 0.06110 0.06632 0.06994 0.07284 Eigenvalues --- 0.07521 0.08476 0.08661 0.09604 0.12582 Eigenvalues --- 0.14986 0.15701 0.15862 0.15927 0.15975 Eigenvalues --- 0.15996 0.16002 0.16002 0.16009 0.16017 Eigenvalues --- 0.16049 0.16126 0.16252 0.17412 0.18106 Eigenvalues --- 0.19153 0.19337 0.21242 0.21958 0.22257 Eigenvalues --- 0.22842 0.22966 0.23415 0.23590 0.23803 Eigenvalues --- 0.24082 0.24227 0.24771 0.24913 0.25026 Eigenvalues --- 0.25048 0.25124 0.25764 0.26137 0.26737 Eigenvalues --- 0.28212 0.29312 0.29610 0.30169 0.31003 Eigenvalues --- 0.33091 0.33734 0.34343 0.34534 0.34710 Eigenvalues --- 0.34733 0.34971 0.35125 0.35470 0.35503 Eigenvalues --- 0.35535 0.35576 0.35595 0.35638 0.35647 Eigenvalues --- 0.35996 0.36083 0.36251 0.36518 0.37328 Eigenvalues --- 0.38617 0.40638 0.40787 0.42747 0.43146 Eigenvalues --- 0.43537 0.44094 0.45990 0.46154 0.46705 Eigenvalues --- 0.47292 0.47439 0.47785 0.47880 0.48209 Eigenvalues --- 0.48575 0.49475 0.50722 0.51799 0.52242 Eigenvalues --- 0.52631 0.53934 0.54473 0.57200 0.60836 Eigenvalues --- 0.66408 0.67343 1.30065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.53828203D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26039 0.73961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.584629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927018 6.670892 2 9 0 -1.997755 10.815094 2.821749 3 9 0 2.359740 9.388039 -0.061915 4 8 0 1.085625 8.421237 4.461233 5 7 0 1.126775 11.192983 5.092106 6 7 0 2.133676 10.914650 5.950883 7 7 0 2.715833 12.606089 4.574904 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766030 4.254078 11.994207 10 6 0 3.058707 11.785218 5.601510 11 6 0 1.495596 12.200621 4.282499 12 6 0 -0.102810 10.427996 5.112370 13 6 0 -0.055575 9.191727 4.175585 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363218 7.113829 3.443057 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192675 7.231313 8.033136 18 6 0 -0.873236 7.015047 7.765430 19 6 0 2.984003 4.723206 11.281811 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114152 6.374112 10.060770 22 6 0 0.817837 5.812379 10.915237 23 6 0 2.013698 5.303867 10.399540 24 6 0 2.264840 5.364905 9.026421 25 6 0 1.323780 5.925809 8.179835 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174696 9.300936 1.960738 28 6 0 1.276527 9.742008 0.653130 29 6 0 0.310459 10.530604 0.055139 30 6 0 -0.801524 10.887484 0.807237 31 6 0 -0.900506 10.445492 2.113006 32 1 0 4.012338 11.835283 6.107998 33 1 0 0.851227 12.602841 3.514212 34 1 0 0.925571 7.985649 5.320493 35 1 0 -2.207848 8.969392 4.137414 36 1 0 -2.742832 7.006208 8.933923 37 1 0 -1.027335 6.785493 10.475282 38 1 0 0.628403 5.772793 11.981486 39 1 0 3.192724 4.971096 8.628299 40 1 0 1.513370 5.968235 7.114582 41 1 0 1.952441 8.686508 2.392889 42 1 0 0.429440 10.854612 -0.971499 43 1 0 -1.592427 11.502724 0.395399 44 1 0 -0.928566 11.082708 4.834568 45 1 0 -0.245209 10.104488 6.142786 46 1 0 -0.478093 6.499645 3.616351 47 1 0 -2.251515 6.506135 3.627331 48 1 0 -1.372647 7.422599 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476898 3.880723 5.598389 2.842933 0.000000 6 N 5.963121 5.183639 6.207688 3.087811 1.352338 7 N 7.660950 5.338458 5.655328 4.492603 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369514 9 N 9.342946 12.664997 13.178972 9.016402 10.136720 10 C 7.242491 5.851156 6.189459 4.063207 2.083890 11 C 6.630855 4.031994 5.247027 3.805754 1.344183 12 C 4.116102 2.997934 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875204 2.438242 3.848550 15 C 3.699060 3.806313 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273318 17 C 1.718774 6.327720 9.534454 4.992160 5.946700 18 C 2.540405 6.335999 8.794917 4.090504 5.348070 19 C 8.188604 11.554291 12.281306 7.987462 9.144384 20 C 3.985330 7.619286 9.498260 4.765175 6.046811 21 C 4.700654 8.699064 10.847703 6.081529 7.032001 22 C 6.073185 9.922664 11.647346 6.966492 7.934431 23 C 6.759169 10.192561 11.235758 6.770732 7.977292 24 C 6.291674 9.293666 9.939440 5.618955 7.123238 25 C 4.977412 7.977894 8.999261 4.484627 6.108683 26 C 5.271428 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919362 2.344028 3.605184 4.795351 4.708690 31 C 5.605981 1.357526 4.059273 3.681915 3.680169 32 H 8.027204 6.925420 6.840168 4.788861 3.125870 33 H 6.817615 3.433984 5.039767 4.293903 2.133864 34 H 4.129601 4.774444 5.744028 0.976566 3.221744 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055109 6.874772 37 H 4.424469 8.703790 11.370050 6.580960 7.283182 38 H 6.770438 10.780644 12.692953 7.986083 8.780114 39 H 7.115401 9.737012 9.783817 5.805840 7.448805 40 H 4.918650 7.365356 7.994593 3.638743 5.615858 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112943 43 H 7.354134 2.554271 4.505625 5.761816 5.435904 44 H 4.186254 2.294825 6.136808 3.358537 2.074346 45 H 3.532778 3.821736 6.767376 2.726183 2.042325 46 H 4.196418 4.643691 5.470444 2.617547 5.175024 47 H 3.436255 4.390955 6.571118 3.936942 5.960281 48 H 4.593229 3.475723 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421712 0.000000 9 N 9.140546 11.220743 7.629017 0.000000 10 C 1.317434 1.358423 5.724892 9.903785 0.000000 11 C 2.200994 1.318668 5.660002 11.303666 2.087024 12 C 2.437581 3.602458 3.365351 10.022219 3.475125 13 C 3.303477 4.415656 2.969721 10.005793 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741402 6.934310 3.180423 10.373502 6.784852 16 C 4.718836 6.436028 1.300248 8.886053 5.988514 17 C 6.051451 8.058600 2.302734 7.749850 7.363957 18 C 5.247952 7.370252 1.381593 6.857718 6.549599 19 C 8.214367 10.353470 6.488913 1.157220 9.063300 20 C 5.621254 7.855847 2.467293 5.384142 6.838741 21 C 6.523832 8.771606 3.729672 4.825820 7.696239 22 C 7.239434 9.484550 4.874556 3.504900 8.302529 23 C 7.161413 9.367061 5.086922 2.591465 8.131485 24 C 6.346322 8.511999 4.253891 3.506461 7.319880 25 C 5.523830 7.717479 2.875533 4.827909 6.632526 26 C 4.034170 4.378970 4.429816 11.345653 4.667257 27 C 4.409646 4.486982 5.192895 11.526331 4.793368 28 C 5.493267 5.065064 6.538875 12.842704 5.642459 29 C 6.183155 5.524648 7.208201 13.923976 6.315786 30 C 5.922265 5.433297 6.683942 13.784518 6.220319 31 C 4.914842 4.879245 5.358008 12.559790 5.444253 32 H 2.098004 2.150684 6.344552 9.601188 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230473 5.010929 1.933013 8.156672 4.366459 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924938 8.953029 3.344976 7.700965 8.222029 37 H 6.892903 9.094235 4.065644 5.629524 8.089910 38 H 8.066766 10.291198 5.831111 3.485881 9.097238 39 H 6.604239 8.657399 4.894090 3.488859 7.457323 40 H 5.119180 7.208120 2.530723 5.641237 6.206025 41 H 4.201997 4.550502 4.944996 10.729439 4.595767 42 H 7.129334 6.249628 8.280944 14.926803 7.140275 43 H 6.715137 6.103014 7.438729 14.689734 6.986876 44 H 3.263698 3.958505 4.077600 10.951249 4.120688 45 H 2.520373 4.181391 2.755493 9.195459 3.746157 46 H 5.635924 6.957632 3.005705 9.656274 6.662364 47 H 6.638057 7.923502 3.472888 10.549276 7.743679 48 H 6.092837 6.951969 4.187344 11.338534 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481720 17 C 7.236342 4.808034 4.826088 3.916754 4.665900 18 C 6.680745 4.390957 4.277089 3.673236 4.351178 19 C 10.349756 8.951817 8.927774 8.921264 9.276824 20 C 7.383735 5.363036 5.287828 4.937675 5.488934 21 C 8.362291 6.396934 6.525166 6.143799 6.775063 22 C 9.233753 7.471597 7.589845 7.341021 7.892036 23 C 9.233192 7.660971 7.624629 7.539662 7.941800 24 C 8.356048 6.823522 6.599962 6.600224 6.884439 25 C 7.388641 5.631535 5.348164 5.240417 5.573905 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728502 3.582607 2.535950 3.621159 3.663566 28 C 4.389201 4.717836 3.805916 4.764108 4.653952 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367898 4.385602 3.844191 4.417132 4.637188 31 C 3.678108 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591017 4.876494 5.919297 34 H 4.378167 2.658184 1.930825 2.489938 3.085999 35 H 4.917050 2.740301 2.164064 1.091867 2.153751 36 H 8.159776 5.769109 5.885543 4.952577 5.662554 37 H 8.604613 6.548542 6.813256 6.306126 7.047894 38 H 10.066947 8.330087 8.549212 8.270338 8.869594 39 H 8.604200 7.280114 6.942034 7.076631 7.227354 40 H 6.845703 5.148822 4.635752 4.618395 4.802837 41 H 4.016008 3.827847 2.732284 3.865170 3.817036 42 H 5.527469 6.121990 5.430737 6.168617 6.057672 43 H 5.013231 5.061997 4.689608 5.088483 5.348192 44 H 2.725999 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612004 11.484814 7.766190 32 H 6.772558 7.962718 7.060494 8.854798 7.138078 33 H 5.741493 7.651100 7.229805 11.268229 8.081979 34 H 2.451168 4.201299 3.186768 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786971 6.927985 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509481 8.771561 8.658743 13.616884 9.865588 44 H 3.391318 5.163531 5.013869 9.865009 6.126696 45 H 2.566224 3.952364 3.545707 8.111447 4.479861 46 H 2.769555 4.794071 4.199600 8.596575 5.102670 47 H 2.685485 4.465475 4.391186 9.443545 5.585742 48 H 3.436835 5.699227 5.407531 10.257516 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032092 7.931296 6.723579 27 C 8.708499 9.616674 9.375173 8.161166 7.077491 28 C 10.088628 10.998328 10.734665 9.499884 8.439011 29 C 10.842941 11.851616 11.714369 10.535081 9.393702 30 C 10.318473 11.425877 11.450525 10.366120 9.137305 31 C 8.964455 10.094440 10.178190 9.144785 7.885519 32 H 7.904221 8.342047 8.066678 7.310043 6.814891 33 H 9.087709 10.044235 10.101194 9.207088 8.159296 34 H 5.113541 6.002988 5.845742 4.732425 3.546456 35 H 6.797440 8.066002 8.394746 7.543186 6.170654 36 H 2.929043 4.246080 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271298 9.065227 8.692093 7.425253 6.442470 42 H 11.919788 12.917796 12.752301 11.552661 10.432635 43 H 11.041166 12.200671 12.309054 11.271462 10.010179 44 H 7.081478 8.234125 8.545223 7.775779 6.546563 45 H 5.411421 6.506039 6.802101 6.089281 4.906389 46 H 6.455908 7.444830 7.324654 6.170913 4.939779 47 H 6.780479 7.938248 8.093226 7.130922 5.817629 48 H 7.837400 8.942071 8.944591 7.837209 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638035 5.628045 6.451515 7.214096 7.222856 33 H 3.154582 3.663399 4.068296 4.068388 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308899 8.320944 9.602676 10.028796 9.212817 37 H 8.334123 9.147342 10.513013 11.153247 10.504685 38 H 10.051030 10.637746 12.021081 12.844283 12.372090 39 H 8.156045 8.202215 9.488769 10.616716 10.588988 40 H 5.909369 6.146846 7.486510 8.491051 8.327085 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649657 4.729936 5.436237 5.220044 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482863 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996796 4.958492 0.000000 35 H 2.825994 7.126517 4.790436 3.490808 0.000000 36 H 7.857974 8.771439 8.579792 5.241504 5.210259 37 H 9.129039 8.364918 9.264288 5.641460 6.806732 38 H 11.025362 9.094101 10.880899 7.025232 8.932639 39 H 9.443124 7.358040 9.480508 5.016881 8.082116 40 H 7.133611 6.456029 7.577540 2.763011 5.631869 41 H 3.363282 5.287720 4.219917 3.180649 4.520110 42 H 3.383830 7.994882 4.832785 6.932983 6.050647 43 H 2.132291 8.009854 4.112018 6.554897 4.560613 44 H 2.795305 5.157570 2.687343 3.642213 2.566844 45 H 4.096929 4.596038 3.788581 2.556633 3.026865 46 H 4.243606 7.405491 6.247122 2.661311 3.059937 47 H 4.431359 8.590074 6.841757 3.892253 2.515895 48 H 3.072645 7.889574 5.747165 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821451 10.108611 7.363622 5.465911 42 H 11.090126 12.235551 13.915614 11.593430 9.509800 43 H 9.718460 11.143412 13.114939 11.547315 9.242509 44 H 6.059218 7.091789 9.038683 8.290309 6.108957 45 H 4.860854 5.513435 7.322377 6.659495 4.598432 46 H 5.801915 6.886821 8.469246 6.397732 4.060288 47 H 5.352698 6.962118 8.866996 7.550216 5.159905 48 H 6.692477 8.111261 9.929696 8.104834 5.718827 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490949 6.390440 6.053683 4.763554 4.408175 47 H 4.893988 6.873574 5.987127 4.914533 4.827103 48 H 3.557202 5.135110 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780085711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 0.000005 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3319 1987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3282 3001. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000193 -0.000000087 2 9 0.000000263 0.000000716 0.000000391 3 9 0.000000074 0.000000631 0.000000118 4 8 -0.000000017 0.000000050 -0.000000029 5 7 0.000000244 -0.000000088 0.000000462 6 7 0.000000368 -0.000000349 0.000000310 7 7 0.000000541 -0.000000145 0.000000743 8 7 -0.000000144 -0.000000049 -0.000000120 9 7 -0.000000513 -0.000001435 -0.000000728 10 6 0.000000396 -0.000000326 0.000000433 11 6 0.000000435 0.000000112 0.000000614 12 6 0.000000203 0.000000090 0.000000297 13 6 0.000000083 0.000000296 0.000000124 14 6 -0.000000015 0.000000384 -0.000000027 15 6 -0.000000180 0.000000528 -0.000000215 16 6 -0.000000052 0.000000164 -0.000000086 17 6 -0.000000107 -0.000000133 -0.000000203 18 6 -0.000000150 -0.000000229 -0.000000250 19 6 -0.000000304 -0.000001335 -0.000000524 20 6 -0.000000244 -0.000000490 -0.000000363 21 6 -0.000000246 -0.000000722 -0.000000376 22 6 -0.000000373 -0.000000950 -0.000000415 23 6 -0.000000407 -0.000000965 -0.000000556 24 6 -0.000000344 -0.000000748 -0.000000597 25 6 -0.000000313 -0.000000511 -0.000000409 26 6 0.000000121 0.000000463 0.000000193 27 6 0.000000079 0.000000448 0.000000105 28 6 0.000000096 0.000000665 0.000000201 29 6 0.000000223 0.000000866 0.000000321 30 6 0.000000279 0.000000894 0.000000372 31 6 0.000000211 0.000000688 0.000000320 32 1 0.000000391 -0.000000565 0.000000489 33 1 0.000000448 0.000000282 0.000000648 34 1 -0.000000066 -0.000000048 -0.000000089 35 1 0.000000037 0.000000528 0.000000082 36 1 -0.000000168 -0.000000193 -0.000000228 37 1 -0.000000205 -0.000000681 -0.000000270 38 1 -0.000000309 -0.000001126 -0.000000440 39 1 -0.000000377 -0.000000819 -0.000000575 40 1 -0.000000280 -0.000000373 -0.000000401 41 1 -0.000000003 0.000000288 0.000000014 42 1 0.000000244 0.000001022 0.000000379 43 1 0.000000332 0.000001057 0.000000493 44 1 0.000000315 0.000000251 0.000000421 45 1 0.000000200 -0.000000037 0.000000256 46 1 -0.000000257 0.000000395 -0.000000321 47 1 -0.000000260 0.000000604 -0.000000309 48 1 -0.000000150 0.000000700 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000074 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 137 DE= 3.96D-11 DEPred=-2.58D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00284 0.00372 0.00435 0.00652 0.00825 Eigenvalues --- 0.00892 0.01045 0.01254 0.01660 0.01725 Eigenvalues --- 0.01834 0.01961 0.02044 0.02112 0.02127 Eigenvalues --- 0.02177 0.02192 0.02211 0.02226 0.02231 Eigenvalues --- 0.02237 0.02249 0.02261 0.02264 0.02278 Eigenvalues --- 0.02290 0.02307 0.02348 0.02400 0.02471 Eigenvalues --- 0.02524 0.02728 0.03339 0.03413 0.04416 Eigenvalues --- 0.04920 0.05123 0.05171 0.05549 0.05590 Eigenvalues --- 0.05620 0.06111 0.06636 0.07018 0.07295 Eigenvalues --- 0.07452 0.08477 0.08667 0.09587 0.12579 Eigenvalues --- 0.14981 0.15676 0.15856 0.15888 0.15973 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16016 Eigenvalues --- 0.16049 0.16061 0.16182 0.17412 0.18127 Eigenvalues --- 0.19146 0.19227 0.20996 0.21948 0.22174 Eigenvalues --- 0.22756 0.22970 0.23246 0.23589 0.23860 Eigenvalues --- 0.24087 0.24176 0.24771 0.24876 0.25006 Eigenvalues --- 0.25069 0.25124 0.25764 0.26135 0.26694 Eigenvalues --- 0.28147 0.29311 0.29615 0.30144 0.30971 Eigenvalues --- 0.33093 0.33732 0.34338 0.34530 0.34709 Eigenvalues --- 0.34734 0.34971 0.35122 0.35463 0.35500 Eigenvalues --- 0.35535 0.35573 0.35595 0.35632 0.35648 Eigenvalues --- 0.35989 0.36072 0.36244 0.36512 0.37259 Eigenvalues --- 0.38642 0.40683 0.40735 0.42738 0.43131 Eigenvalues --- 0.43518 0.43970 0.45989 0.46154 0.46572 Eigenvalues --- 0.47285 0.47382 0.47780 0.47885 0.48187 Eigenvalues --- 0.48572 0.49427 0.50722 0.51768 0.52105 Eigenvalues --- 0.52536 0.53894 0.54267 0.56481 0.60522 Eigenvalues --- 0.65489 0.67325 1.29847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.41864280D-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= 2.83503767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.456900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.927000 6.670885 2 9 0 -1.997744 10.815109 2.821764 3 9 0 2.359725 9.388027 -0.061926 4 8 0 1.085623 8.421221 4.461224 5 7 0 1.126792 11.192973 5.092099 6 7 0 2.133712 10.914625 5.950849 7 7 0 2.715836 12.606093 4.574892 8 7 0 -0.490485 7.381938 6.489622 9 7 0 3.766029 4.254106 11.994226 10 6 0 3.058734 11.785202 5.601474 11 6 0 1.495594 12.200628 4.282504 12 6 0 -0.102792 10.427986 5.112376 13 6 0 -0.055571 9.191721 4.175585 14 6 0 -1.349485 8.336417 4.371343 15 6 0 -1.363232 7.113835 3.443054 16 6 0 -1.475576 7.878472 5.801368 17 6 0 -2.192683 7.231295 8.033130 18 6 0 -0.873240 7.015041 7.765430 19 6 0 2.984001 4.723228 11.281826 20 6 0 0.122009 6.432874 8.683174 21 6 0 -0.114179 6.374073 10.060768 22 6 0 0.817811 5.812347 10.915238 23 6 0 2.013696 5.303881 10.399551 24 6 0 2.264861 5.364958 9.026438 25 6 0 1.323799 5.925854 8.179848 26 6 0 0.065313 9.651159 2.725981 27 6 0 1.174690 9.300927 1.960732 28 6 0 1.276518 9.742003 0.653125 29 6 0 0.310454 10.530609 0.055142 30 6 0 -0.801522 10.887495 0.807246 31 6 0 -0.900502 10.445501 2.113014 32 1 0 4.012375 11.835258 6.107942 33 1 0 0.851207 12.602863 3.514239 34 1 0 0.925572 7.985637 5.320487 35 1 0 -2.207846 8.969402 4.137420 36 1 0 -2.742843 7.006184 8.933913 37 1 0 -1.027381 6.785416 10.475273 38 1 0 0.628358 5.772730 11.981483 39 1 0 3.192763 4.971185 8.628323 40 1 0 1.513407 5.968309 7.114600 41 1 0 1.952431 8.686492 2.392878 42 1 0 0.429432 10.854619 -0.971496 43 1 0 -1.592422 11.502744 0.395414 44 1 0 -0.928551 11.082700 4.834587 45 1 0 -0.245180 10.104473 6.142792 46 1 0 -0.478111 6.499643 3.616344 47 1 0 -2.251533 6.506147 3.627329 48 1 0 -1.372662 7.422609 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910701 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650613 4.233874 4.797597 0.000000 5 N 5.476920 3.880712 5.598386 2.842940 0.000000 6 N 5.963157 5.183629 6.207660 3.087804 1.352338 7 N 7.660972 5.338438 5.655338 4.492624 2.188486 8 N 2.551573 5.245158 7.420975 2.771033 4.369513 9 N 9.342947 12.664988 13.178985 9.016404 10.136706 10 C 7.242524 5.851140 6.189440 4.063214 2.083890 11 C 6.630869 4.031977 5.247049 3.805777 1.344183 12 C 4.116118 2.997934 5.823994 2.421454 1.448273 13 C 4.044530 2.870585 4.881464 1.406266 2.498597 14 C 2.846558 2.994220 5.875202 2.438241 3.848551 15 C 3.699048 3.806316 5.596181 2.956826 5.055584 16 C 1.735330 4.215986 7.167043 2.941140 4.273324 17 C 1.718774 6.327722 9.534455 4.992166 5.946719 18 C 2.540405 6.335997 8.794920 4.090509 5.348078 19 C 8.188605 11.554283 12.281318 7.987465 9.144372 20 C 3.985330 7.619282 9.498267 4.765179 6.046813 21 C 4.700652 8.699069 10.847721 6.081548 7.032032 22 C 6.073183 9.922666 11.647365 6.966508 7.934454 23 C 6.759170 10.192554 11.235768 6.770735 7.977283 24 C 6.291677 9.293650 9.939438 5.618943 7.123200 25 C 4.977415 7.977878 8.999257 4.484612 6.108645 26 C 5.271432 2.370688 3.620220 2.358993 3.017025 27 C 6.426982 3.619180 2.345856 2.652221 3.658905 28 C 7.589226 4.071283 1.345338 4.035161 4.672496 29 C 7.832707 3.614266 2.349193 4.946106 5.145490 30 C 6.919363 2.344028 3.605184 4.795350 4.708681 31 C 5.605984 1.357526 4.059273 3.681915 3.680160 32 H 8.027243 6.925403 6.840136 4.788863 3.125869 33 H 6.817618 3.433964 5.039817 4.293933 2.133864 34 H 4.129608 4.774443 5.744028 0.976566 3.221747 35 H 2.845341 2.276342 6.218719 3.354444 4.120132 36 H 2.454348 7.240266 10.612940 6.055116 6.874795 37 H 4.424465 8.703806 11.370076 6.580990 7.283240 38 H 6.770435 10.780652 12.692979 7.986106 8.780153 39 H 7.115404 9.736989 9.783807 5.805816 7.448742 40 H 4.918656 7.365331 7.994576 3.638706 5.615790 41 H 6.570627 4.507643 2.585363 2.258269 3.774907 42 H 8.864408 4.503506 2.589255 5.988862 6.112935 43 H 7.354136 2.554271 4.505625 5.761816 5.435893 44 H 4.186260 2.294828 6.136817 3.358537 2.074345 45 H 3.532805 3.821742 6.767374 2.726178 2.042326 46 H 4.196406 4.643694 5.470442 2.617546 5.175028 47 H 3.436237 4.390957 6.571114 3.936941 5.960283 48 H 4.593218 3.475727 4.882337 3.362092 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433572 6.421720 0.000000 9 N 9.140535 11.220745 7.629018 0.000000 10 C 1.317434 1.358422 5.724901 9.903785 0.000000 11 C 2.200994 1.318668 5.660005 11.303661 2.087024 12 C 2.437582 3.602458 3.365341 10.022198 3.475126 13 C 3.303471 4.415663 2.969719 10.005790 4.296300 14 C 4.612445 5.899016 2.477098 10.046994 5.730596 15 C 5.741398 6.934317 3.180431 10.373520 6.784853 16 C 4.718849 6.436038 1.300248 8.886054 5.988528 17 C 6.051487 8.058624 2.302734 7.749851 7.363993 18 C 5.247973 7.370269 1.381593 6.857719 6.549623 19 C 8.214360 10.353475 6.488915 1.157220 9.063303 20 C 5.621267 7.855861 2.467294 5.384142 6.838760 21 C 6.523883 8.771653 3.729675 4.825820 7.696297 22 C 7.239475 9.484592 4.874559 3.504900 8.302579 23 C 7.161411 9.367068 5.086923 2.591465 8.131493 24 C 6.346278 8.511972 4.253889 3.506461 7.319846 25 C 5.523788 7.717452 2.875530 4.827910 6.632494 26 C 4.034153 4.378970 4.429816 11.345654 4.667244 27 C 4.409623 4.486990 5.192897 11.526337 4.793354 28 C 5.493241 5.065067 6.538876 12.842712 5.642438 29 C 6.183130 5.524639 7.208201 13.923980 6.315761 30 C 5.922245 5.433281 6.683942 13.784517 6.220295 31 C 4.914825 4.879231 5.358006 12.559787 5.444235 32 H 2.098004 2.150684 6.344564 9.601193 1.080948 33 H 3.229866 2.145189 6.157199 12.251862 3.146155 34 H 3.230469 5.010945 1.933015 8.156674 4.366466 35 H 5.091320 6.136738 3.316960 10.938492 6.148906 36 H 6.924981 8.953057 3.344976 7.700966 8.222071 37 H 6.892988 9.094309 4.065650 5.629523 8.090001 38 H 8.066829 10.291259 5.831115 3.485880 9.097311 39 H 6.604160 8.657343 4.894087 3.488860 7.457252 40 H 5.119095 7.208060 2.530717 5.641237 6.205951 41 H 4.201975 4.550521 4.944999 10.729449 4.595758 42 H 7.129308 6.249618 8.280945 14.926809 7.140248 43 H 6.715118 6.102991 7.438728 14.689731 6.986851 44 H 3.263701 3.958501 4.077583 10.951220 4.120688 45 H 2.520380 4.181391 2.755478 9.195427 3.746161 46 H 5.635920 6.957646 3.005716 9.656298 6.662368 47 H 6.638057 7.923508 3.472899 10.549300 7.743682 48 H 6.092828 6.951971 4.187351 11.338552 6.995830 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386896 1.551824 0.000000 14 C 4.799426 2.545198 1.563355 0.000000 15 C 5.895170 3.919048 2.562067 1.535127 0.000000 16 C 5.460388 2.976453 2.526699 1.506845 2.481720 17 C 7.236356 4.808043 4.826092 3.916754 4.665895 18 C 6.680753 4.390954 4.277091 3.673237 4.351182 19 C 10.349752 8.951797 8.927771 8.921267 9.276841 20 C 7.383740 5.363026 5.287828 4.937677 5.488943 21 C 8.362323 6.396946 6.525178 6.143804 6.775066 22 C 9.233780 7.471603 7.589854 7.341026 7.892043 23 C 9.233191 7.660953 7.624626 7.539665 7.941815 24 C 8.356019 6.823483 6.599946 6.600225 6.884461 25 C 7.388613 5.631496 5.348147 5.240417 5.573926 26 C 3.311836 2.515273 1.525467 2.537206 2.998825 27 C 3.728521 3.582608 2.535950 3.621158 3.663564 28 C 4.389217 4.717837 3.805916 4.764106 4.653950 29 C 4.697245 5.075128 4.347947 5.118541 5.094460 30 C 4.367892 4.385603 3.844191 4.417132 4.637188 31 C 3.678102 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222114 6.633793 7.634829 33 H 1.080397 2.862559 3.591032 4.876498 5.919310 34 H 4.378182 2.658178 1.930823 2.489940 3.086003 35 H 4.917046 2.740303 2.164063 1.091867 2.153751 36 H 8.159791 5.769120 5.885549 4.952576 5.662547 37 H 8.604668 6.548576 6.813280 6.306133 7.047890 38 H 10.066989 8.330104 8.549228 8.270344 8.869598 39 H 8.604149 7.280058 6.942008 7.076629 7.227382 40 H 6.845647 5.148759 4.635719 4.618392 4.802867 41 H 4.016036 3.827847 2.732284 3.865168 3.817033 42 H 5.527473 6.121991 5.430737 6.168615 6.057670 43 H 5.013218 5.061999 4.689609 5.088483 5.348192 44 H 2.725993 1.089814 2.184532 2.816709 4.228144 45 H 3.299217 1.089354 2.176917 2.735606 4.181213 46 H 6.069638 4.220291 2.781830 2.168653 1.091192 47 H 6.848163 4.712035 3.512142 2.171897 1.091935 48 H 5.883327 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738141 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027594 2.501118 3.716852 1.398931 22 C 5.973288 4.402616 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753844 2.486976 3.718178 1.398108 26 C 3.869724 6.254608 5.764204 10.295908 6.771168 27 C 4.878296 7.245453 6.566111 10.540955 7.384110 28 C 6.127901 8.532495 7.914712 11.877410 8.761558 29 C 6.575929 8.988852 8.556219 12.919441 9.553527 30 C 5.869397 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859200 6.612005 11.484811 7.766190 32 H 6.772574 7.962762 7.060524 8.854807 7.138104 33 H 5.741494 7.651103 7.229806 11.268223 8.081978 34 H 2.451172 4.201306 3.186774 7.100564 3.790046 35 H 2.120158 4.265888 4.331645 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820896 2.742408 2.723920 4.581957 2.158009 38 H 6.859630 5.067068 4.644700 2.672083 3.401621 39 H 6.183639 5.870722 4.631880 2.673227 3.401334 40 H 3.782502 4.021683 2.686134 4.591149 2.147611 41 H 4.901218 7.149266 6.296227 9.786981 6.927991 42 H 7.639253 10.054215 9.631884 13.937850 10.623511 43 H 6.509481 8.771561 8.658743 13.616881 9.865587 44 H 3.391310 5.163528 5.013856 9.864981 6.126677 45 H 2.566228 3.952378 3.545702 8.111416 4.479844 46 H 2.769555 4.794066 4.199605 8.596598 5.102682 47 H 2.685485 4.465466 4.391189 9.443567 5.585753 48 H 3.436835 5.699222 5.407534 10.257533 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035584 9.075608 9.032093 7.931285 6.723567 27 C 8.708515 9.616690 9.375179 8.161159 7.077482 28 C 10.088644 10.998344 10.734672 9.499879 8.439004 29 C 10.842954 11.851628 11.714372 10.535075 9.393694 30 C 10.318483 11.425886 11.450525 10.366110 9.137294 31 C 8.964464 10.094447 10.178188 9.144773 7.885506 32 H 7.904292 8.342110 8.066692 7.310007 6.814859 33 H 9.087729 10.044252 10.101190 9.207063 8.159271 34 H 5.113559 6.003003 5.845744 4.732412 3.546441 35 H 6.797442 8.066003 8.394745 7.543183 6.170650 36 H 2.929035 4.246075 5.260285 5.270605 4.274728 37 H 1.083954 2.131939 3.383611 3.867257 3.396449 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271317 9.065246 8.692101 7.425248 6.442462 42 H 11.919801 12.917809 12.752306 11.552656 10.432627 43 H 11.041174 12.200678 12.309051 11.271451 10.010168 44 H 7.081479 8.234119 8.545197 7.775736 6.546519 45 H 5.411430 6.506038 6.802073 6.089229 4.906337 46 H 6.455913 7.444840 7.324674 6.170942 4.939806 47 H 6.780477 7.938252 8.093245 7.130954 5.817660 48 H 7.837404 8.942079 8.944606 7.837229 6.554297 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638018 5.628022 6.451485 7.214064 7.222828 33 H 3.154605 3.663441 4.068339 4.068416 3.605802 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036017 4.987787 5.044224 4.092296 36 H 7.308902 8.320947 9.602677 10.028797 9.212818 37 H 8.334146 9.147367 10.513037 11.153269 10.504704 38 H 10.051048 10.637768 12.021104 12.844302 12.372104 39 H 8.156025 8.202198 9.488756 10.616701 10.588970 40 H 5.909343 6.146823 7.486490 8.491032 8.327065 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982133 4.913698 4.968203 4.034070 45 H 3.460707 4.489024 5.708186 6.127789 5.421318 46 H 3.319655 3.649657 4.729935 5.436237 5.220045 47 H 4.008903 4.725182 5.635938 5.959915 5.408476 48 H 2.672601 3.194830 3.928987 4.239610 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482842 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996801 4.958511 0.000000 35 H 2.825993 7.126517 4.790428 3.490809 0.000000 36 H 7.857976 8.771491 8.579794 5.241512 5.210258 37 H 9.129058 8.365024 9.264328 5.641487 6.806737 38 H 11.025375 9.094192 10.880928 7.025252 8.932642 39 H 9.443104 7.357961 9.480466 5.016858 8.082111 40 H 7.133587 6.455951 7.577494 2.762971 5.631863 41 H 3.363282 5.287702 4.219965 3.180649 4.520108 42 H 3.383830 7.994847 4.832812 6.932983 6.050645 43 H 2.132291 8.009825 4.112014 6.554897 4.560612 44 H 2.795312 5.157570 2.687332 3.642207 2.566840 45 H 4.096933 4.596043 3.788576 2.556621 3.026873 46 H 4.243608 7.405492 6.247144 2.661317 3.059937 47 H 4.431359 8.590077 6.841764 3.892258 2.515894 48 H 3.072646 7.889565 5.747179 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316752 0.000000 38 H 4.708938 2.456761 0.000000 39 H 6.282199 4.950987 4.296781 0.000000 40 H 4.743706 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821478 10.108636 7.363607 5.465887 42 H 11.090126 12.235573 13.915633 11.593417 9.509783 43 H 9.718461 11.143429 13.114951 11.547296 9.242489 44 H 6.059217 7.091809 9.038688 8.290252 6.108897 45 H 4.860871 5.513472 7.322389 6.659426 4.598357 46 H 5.801908 6.886819 8.469252 6.397768 4.060327 47 H 5.352687 6.962103 8.866993 7.550259 5.159952 48 H 6.692470 8.111260 9.929700 8.104860 5.718852 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967139 4.508150 0.000000 45 H 4.571873 7.185465 6.066513 1.770685 0.000000 46 H 3.490947 6.390440 6.053684 4.763552 4.408174 47 H 4.893985 6.873571 5.987126 4.914529 4.827107 48 H 3.557198 5.135108 4.549721 4.420180 4.743274 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777489504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 -0.000012 0.000015 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3152 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000205 -0.000000074 2 9 0.000000316 0.000000678 0.000000373 3 9 0.000000157 0.000000623 0.000000055 4 8 0.000000026 -0.000000059 0.000000056 5 7 0.000000272 0.000000106 0.000000376 6 7 0.000000312 -0.000000178 0.000000437 7 7 0.000000580 -0.000000082 0.000000575 8 7 -0.000000231 -0.000000023 -0.000000214 9 7 -0.000000531 -0.000001424 -0.000000775 10 6 0.000000368 -0.000000509 0.000000579 11 6 0.000000294 -0.000000166 0.000000647 12 6 0.000000269 -0.000000079 0.000000263 13 6 0.000000005 0.000000509 0.000000076 14 6 0.000000021 0.000000333 0.000000041 15 6 -0.000000185 0.000000603 -0.000000168 16 6 0.000000007 0.000000125 -0.000000098 17 6 -0.000000220 -0.000000085 -0.000000214 18 6 -0.000000121 -0.000000236 -0.000000247 19 6 -0.000000358 -0.000001317 -0.000000540 20 6 -0.000000235 -0.000000495 -0.000000281 21 6 -0.000000225 -0.000000661 -0.000000400 22 6 -0.000000191 -0.000000964 -0.000000484 23 6 -0.000000445 -0.000000951 -0.000000509 24 6 -0.000000430 -0.000000788 -0.000000537 25 6 -0.000000247 -0.000000620 -0.000000415 26 6 0.000000075 0.000000479 0.000000190 27 6 0.000000148 0.000000442 0.000000063 28 6 -0.000000025 0.000000670 0.000000380 29 6 0.000000247 0.000000896 0.000000221 30 6 0.000000303 0.000000868 0.000000376 31 6 0.000000185 0.000000682 0.000000423 32 1 0.000000424 -0.000000504 0.000000508 33 1 0.000000504 0.000000279 0.000000614 34 1 -0.000000037 -0.000000040 -0.000000106 35 1 0.000000010 0.000000550 0.000000063 36 1 -0.000000142 -0.000000200 -0.000000212 37 1 -0.000000185 -0.000000612 -0.000000256 38 1 -0.000000286 -0.000001061 -0.000000436 39 1 -0.000000413 -0.000000884 -0.000000587 40 1 -0.000000310 -0.000000420 -0.000000430 41 1 -0.000000015 0.000000331 -0.000000005 42 1 0.000000231 0.000001023 0.000000389 43 1 0.000000307 0.000001050 0.000000491 44 1 0.000000302 0.000000265 0.000000360 45 1 0.000000185 -0.000000009 0.000000261 46 1 -0.000000255 0.000000392 -0.000000331 47 1 -0.000000261 0.000000585 -0.000000313 48 1 -0.000000140 0.000000673 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000051 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 138 DE= 2.27D-11 DEPred=-3.46D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00283 0.00363 0.00374 0.00655 0.00835 Eigenvalues --- 0.00884 0.01064 0.01253 0.01659 0.01724 Eigenvalues --- 0.01835 0.01959 0.02036 0.02112 0.02127 Eigenvalues --- 0.02177 0.02191 0.02211 0.02226 0.02231 Eigenvalues --- 0.02238 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02290 0.02307 0.02348 0.02394 0.02467 Eigenvalues --- 0.02522 0.02729 0.03339 0.03414 0.04428 Eigenvalues --- 0.04926 0.05099 0.05173 0.05551 0.05591 Eigenvalues --- 0.05620 0.06114 0.06636 0.07005 0.07308 Eigenvalues --- 0.07494 0.08478 0.08665 0.09595 0.12584 Eigenvalues --- 0.14981 0.15694 0.15861 0.15914 0.15975 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16017 Eigenvalues --- 0.16049 0.16102 0.16202 0.17411 0.18124 Eigenvalues --- 0.19146 0.19300 0.21105 0.21954 0.22223 Eigenvalues --- 0.22792 0.22969 0.23323 0.23588 0.23845 Eigenvalues --- 0.24092 0.24194 0.24772 0.24891 0.25010 Eigenvalues --- 0.25062 0.25123 0.25763 0.26132 0.26705 Eigenvalues --- 0.28191 0.29312 0.29613 0.30150 0.30991 Eigenvalues --- 0.33092 0.33727 0.34339 0.34534 0.34710 Eigenvalues --- 0.34734 0.34972 0.35124 0.35468 0.35503 Eigenvalues --- 0.35536 0.35574 0.35595 0.35636 0.35649 Eigenvalues --- 0.35991 0.36073 0.36250 0.36515 0.37284 Eigenvalues --- 0.38639 0.40677 0.40778 0.42750 0.43148 Eigenvalues --- 0.43524 0.44046 0.45991 0.46154 0.46639 Eigenvalues --- 0.47286 0.47392 0.47779 0.47884 0.48201 Eigenvalues --- 0.48575 0.49455 0.50720 0.51851 0.52177 Eigenvalues --- 0.52596 0.53934 0.54388 0.56842 0.60693 Eigenvalues --- 0.65941 0.67324 1.29992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.77577879D-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= 2.82880474D-03 Quartic linear search produced a step of -0.75129. Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 0.00000 -0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 -0.00000 0.00000 1.86513 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 -0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 -0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 -0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 -0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 0.00000 -0.00000 2.13540 A68 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 0.00000 -0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 -0.00000 0.00000 0.00000 2.05338 A83 2.15146 0.00000 -0.00000 0.00000 -0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 0.00000 -0.00000 0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00695 D4 -3.11388 0.00000 0.00000 -0.00000 0.00000 -3.11388 D5 1.25574 -0.00000 0.00001 0.00000 0.00001 1.25575 D6 -0.85315 0.00000 0.00001 -0.00000 0.00001 -0.85315 D7 -2.95112 -0.00000 0.00001 0.00000 0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11437 0.00000 0.00000 0.00000 0.00001 -3.11436 D13 0.03544 -0.00000 0.00000 0.00000 0.00001 0.03545 D14 -1.56806 -0.00000 -0.00001 -0.00000 -0.00001 -1.56807 D15 2.57260 -0.00000 -0.00001 -0.00000 -0.00002 2.57259 D16 0.53220 -0.00000 -0.00001 -0.00000 -0.00002 0.53219 D17 1.54114 -0.00000 -0.00002 -0.00001 -0.00002 1.54112 D18 -0.60138 -0.00000 -0.00002 -0.00001 -0.00002 -0.60140 D19 -2.64178 -0.00000 -0.00002 -0.00001 -0.00002 -2.64180 D20 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D24 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D25 3.13497 0.00000 0.00000 -0.00000 -0.00000 3.13497 D26 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12026 -0.00000 -0.00000 0.00000 -0.00000 -3.12027 D28 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0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 -0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.126791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927004 6.670884 2 9 0 -1.997755 10.815102 2.821755 3 9 0 2.359726 9.388038 -0.061925 4 8 0 1.085624 8.421235 4.461226 5 7 0 1.126782 11.192974 5.092111 6 7 0 2.133681 10.914633 5.950888 7 7 0 2.715849 12.606072 4.574913 8 7 0 -0.490483 7.381937 6.489618 9 7 0 3.766033 4.254102 11.994219 10 6 0 3.058717 11.785196 5.601518 11 6 0 1.495610 12.200611 4.282506 12 6 0 -0.102807 10.427993 5.112371 13 6 0 -0.055575 9.191727 4.175583 14 6 0 -1.349483 8.336415 4.371339 15 6 0 -1.363220 7.113831 3.443053 16 6 0 -1.475575 7.878471 5.801364 17 6 0 -2.192678 7.231299 8.033129 18 6 0 -0.873237 7.015043 7.765427 19 6 0 2.984005 4.723226 11.281819 20 6 0 0.122013 6.432876 8.683169 21 6 0 -0.114158 6.374108 10.060768 22 6 0 0.817831 5.812380 10.915237 23 6 0 2.013699 5.303880 10.399545 24 6 0 2.264848 5.364925 9.026427 25 6 0 1.323786 5.925821 8.179838 26 6 0 0.065309 9.651163 2.725978 27 6 0 1.174689 9.300936 1.960731 28 6 0 1.276517 9.742010 0.653124 29 6 0 0.310450 10.530610 0.055138 30 6 0 -0.801530 10.887492 0.807240 31 6 0 -0.900509 10.445499 2.113008 32 1 0 4.012348 11.835254 6.108006 33 1 0 0.851244 12.602837 3.514219 34 1 0 0.925572 7.985647 5.320486 35 1 0 -2.207849 8.969393 4.137413 36 1 0 -2.742837 7.006189 8.933913 37 1 0 -1.027346 6.785479 10.475276 38 1 0 0.628392 5.772789 11.981486 39 1 0 3.192737 4.971125 8.628309 40 1 0 1.513381 5.968252 7.114587 41 1 0 1.952432 8.686505 2.392880 42 1 0 0.429428 10.854619 -0.971500 43 1 0 -1.592432 11.502736 0.395405 44 1 0 -0.928559 11.082710 4.834571 45 1 0 -0.245209 10.104482 6.142786 46 1 0 -0.478094 6.499646 3.616345 47 1 0 -2.251516 6.506136 3.627327 48 1 0 -1.372650 7.422602 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476905 3.880726 5.598396 2.842929 0.000000 6 N 5.963125 5.183642 6.207698 3.087806 1.352338 7 N 7.660957 5.338464 5.655337 4.492595 2.188486 8 N 2.551573 5.245160 7.420974 2.771034 4.369505 9 N 9.342946 12.664994 13.178983 9.016406 10.136700 10 C 7.242496 5.851161 6.189470 4.063200 2.083890 11 C 6.630864 4.032000 5.247032 3.805747 1.344183 12 C 4.116110 2.997934 5.823995 2.421453 1.448272 13 C 4.044527 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994221 5.875201 2.438242 3.848549 15 C 3.699055 3.806318 5.596179 2.956826 5.055582 16 C 1.735330 4.215987 7.167042 2.941140 4.273317 17 C 1.718774 6.327721 9.534454 4.992164 5.946702 18 C 2.540405 6.335999 8.794919 4.090508 5.348065 19 C 8.188604 11.554288 12.281316 7.987466 9.144365 20 C 3.985330 7.619285 9.498264 4.765179 6.046801 21 C 4.700653 8.699061 10.847709 6.081535 7.031995 22 C 6.073184 9.922661 11.647354 6.966498 7.934421 23 C 6.759169 10.192558 11.235766 6.770736 7.977275 24 C 6.291675 9.293663 9.939446 5.618956 7.123216 25 C 4.977413 7.977892 8.999266 4.484628 6.108663 26 C 5.271429 2.370688 3.620220 2.358994 3.017033 27 C 6.426981 3.619180 2.345856 2.652222 3.658913 28 C 7.589225 4.071283 1.345338 4.035161 4.672507 29 C 7.832706 3.614266 2.349193 4.946107 5.145505 30 C 6.919362 2.344028 3.605184 4.795351 4.708697 31 C 5.605982 1.357526 4.059273 3.681915 3.680174 32 H 8.027208 6.925424 6.840181 4.788854 3.125869 33 H 6.817626 3.433992 5.039768 4.293897 2.133864 34 H 4.129604 4.774444 5.744027 0.976566 3.221737 35 H 2.845341 2.276343 6.218718 3.354444 4.120136 36 H 2.454348 7.240265 10.612938 6.055113 6.874777 37 H 4.424467 8.703789 11.370057 6.580968 7.283183 38 H 6.770436 10.780642 12.692963 7.986090 8.780108 39 H 7.115402 9.737009 9.783823 5.805839 7.448777 40 H 4.918652 7.365354 7.994596 3.638740 5.615834 41 H 6.570625 4.507643 2.585363 2.258270 3.774909 42 H 8.864407 4.503506 2.589255 5.988862 6.112951 43 H 7.354134 2.554271 4.505625 5.761816 5.435910 44 H 4.186266 2.294825 6.136808 3.358537 2.074346 45 H 3.532785 3.821733 6.767379 2.726183 2.042325 46 H 4.196414 4.643695 5.470439 2.617545 5.175021 47 H 3.436247 4.390960 6.571111 3.936940 5.960280 48 H 4.593224 3.475729 4.882335 3.362093 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433555 6.421701 0.000000 9 N 9.140519 11.220712 7.629018 0.000000 10 C 1.317434 1.358422 5.724879 9.903752 0.000000 11 C 2.200994 1.318668 5.659994 11.303643 2.087024 12 C 2.437581 3.602458 3.365347 10.022209 3.475125 13 C 3.303476 4.415655 2.969721 10.005793 4.296300 14 C 4.612441 5.899012 2.477098 10.046993 5.730591 15 C 5.741397 6.934308 3.180426 10.373511 6.784847 16 C 4.718831 6.436026 1.300248 8.886054 5.988510 17 C 6.051451 8.058602 2.302734 7.749850 7.363957 18 C 5.247943 7.370245 1.381593 6.857718 6.549590 19 C 8.214341 10.353442 6.488914 1.157220 9.063268 20 C 5.621238 7.855833 2.467294 5.384142 6.838724 21 C 6.523822 8.771597 3.729672 4.825820 7.696228 22 C 7.239421 9.484536 4.874557 3.504900 8.302513 23 C 7.161389 9.367035 5.086923 2.591465 8.131457 24 C 6.346291 8.511967 4.253891 3.506461 7.319844 25 C 5.523802 7.717452 2.875533 4.827910 6.632496 26 C 4.034174 4.378974 4.429817 11.345656 4.667260 27 C 4.409652 4.486986 5.192896 11.526338 4.793374 28 C 5.493276 5.065073 6.538876 12.842712 5.642469 29 C 6.183163 5.524659 7.208201 13.923981 6.315797 30 C 5.922272 5.433308 6.683943 13.784520 6.220328 31 C 4.914846 4.879252 5.358008 12.559791 5.444260 32 H 2.098004 2.150684 6.344537 9.601148 1.080948 33 H 3.229866 2.145189 6.157193 12.251847 3.146155 34 H 3.230463 5.010917 1.933015 8.156676 4.366447 35 H 5.091319 6.136745 3.316961 10.938493 6.148908 36 H 6.924940 8.953034 3.344976 7.700964 8.222031 37 H 6.892902 9.094234 4.065644 5.629524 8.089908 38 H 8.066757 10.291188 5.831111 3.485881 9.097226 39 H 6.604201 8.657358 4.894091 3.488859 7.457278 40 H 5.119145 7.208087 2.530724 5.641237 6.205988 41 H 4.202003 4.550503 4.944997 10.729448 4.595771 42 H 7.129343 6.249641 8.280945 14.926809 7.140287 43 H 6.715144 6.103026 7.438730 14.689735 6.986886 44 H 3.263698 3.958505 4.077599 10.951239 4.120688 45 H 2.520374 4.181392 2.755486 9.195448 3.746158 46 H 5.635917 6.957626 3.005709 9.656286 6.662356 47 H 6.638052 7.923500 3.472891 10.549286 7.743674 48 H 6.092835 6.951969 4.187347 11.338543 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976453 2.526699 1.506845 2.481719 17 C 7.236346 4.808039 4.826090 3.916754 4.665897 18 C 6.680740 4.390956 4.277090 3.673236 4.351179 19 C 10.349735 8.951808 8.927774 8.921266 9.276832 20 C 7.383724 5.363032 5.287829 4.937676 5.488938 21 C 8.362285 6.396932 6.525168 6.143800 6.775065 22 C 9.233743 7.471594 7.589846 7.341022 7.892040 23 C 9.233173 7.660962 7.624629 7.539664 7.941807 24 C 8.356024 6.823510 6.599960 6.600226 6.884448 25 C 7.388621 5.631525 5.348162 5.240419 5.573913 26 C 3.311831 2.515274 1.525467 2.537206 2.998824 27 C 3.728504 3.582609 2.535950 3.621157 3.663562 28 C 4.389207 4.717838 3.805916 4.764105 4.653948 29 C 4.697249 5.075128 4.347948 5.118541 5.094459 30 C 4.367906 4.385603 3.844191 4.417132 4.637189 31 C 3.678114 3.103678 2.557356 3.122479 3.617061 32 H 3.130481 4.461633 5.222116 6.633787 7.634824 33 H 1.080397 2.862560 3.591016 4.876497 5.919300 34 H 4.378158 2.658181 1.930824 2.489938 3.085998 35 H 4.917055 2.740304 2.164064 1.091867 2.153751 36 H 8.159782 5.769115 5.885546 4.952576 5.662551 37 H 8.604613 6.548544 6.813260 6.306126 7.047893 38 H 10.066939 8.330085 8.549215 8.270339 8.869597 39 H 8.604169 7.280099 6.942031 7.076633 7.227366 40 H 6.845678 5.148808 4.635748 4.618398 4.802848 41 H 4.016008 3.827849 2.732284 3.865167 3.817030 42 H 5.527479 6.121991 5.430737 6.168615 6.057670 43 H 5.013240 5.061998 4.689609 5.088483 5.348194 44 H 2.726000 1.089814 2.184533 2.816718 4.228151 45 H 3.299220 1.089354 2.176917 2.735600 4.181208 46 H 6.069619 4.220290 2.781828 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245126 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717953 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295910 6.771168 27 C 4.878295 7.245451 6.566109 10.540955 7.384109 28 C 6.127901 8.532494 7.914710 11.877410 8.761557 29 C 6.575929 8.988851 8.556219 12.919442 9.553526 30 C 5.869397 8.216843 7.963502 12.729700 9.095428 31 C 4.530376 6.859199 6.612005 11.484814 7.766191 32 H 6.772552 7.962716 7.060483 8.854760 7.138058 33 H 5.741495 7.651106 7.229803 11.268210 8.081971 34 H 2.451170 4.201304 3.186772 7.100566 3.790046 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067071 4.644700 2.672083 3.401621 39 H 6.183641 5.870718 4.631880 2.673226 3.401334 40 H 3.782506 4.021677 2.686133 4.591149 2.147611 41 H 4.901216 7.149264 6.296225 9.786980 6.927989 42 H 7.639253 10.054215 9.631883 13.937851 10.623510 43 H 6.509481 8.771561 8.658744 13.616884 9.865588 44 H 3.391322 5.163539 5.013870 9.864999 6.126693 45 H 2.566222 3.952368 3.545704 8.111436 4.479854 46 H 2.769555 4.794069 4.199602 8.596586 5.102676 47 H 2.685484 4.465469 4.391186 9.443554 5.585745 48 H 3.436834 5.699225 5.407532 10.257525 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035573 9.075600 9.032094 7.931297 6.723580 27 C 8.708504 9.616680 9.375179 8.161170 7.077494 28 C 10.088632 10.998334 10.734671 9.499889 8.439014 29 C 10.842944 11.851620 11.714373 10.535085 9.393705 30 C 10.318474 11.425879 11.450527 10.366121 9.137306 31 C 8.964455 10.094440 10.178190 9.144785 7.885519 32 H 7.904207 8.342027 8.066645 7.310000 6.814855 33 H 9.087704 10.044227 10.101178 9.207068 8.159279 34 H 5.113547 6.002994 5.845745 4.732425 3.546456 35 H 6.797439 8.066001 8.394745 7.543187 6.170654 36 H 2.929041 4.246079 5.260282 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271305 9.065235 8.692100 7.425258 6.442473 42 H 11.919791 12.917800 12.752306 11.552665 10.432638 43 H 11.041166 12.200671 12.309054 11.271463 10.010180 44 H 7.081477 8.234122 8.545215 7.775769 6.546554 45 H 5.411418 6.506034 6.802091 6.089267 4.906376 46 H 6.455912 7.444836 7.324664 6.170925 4.939790 47 H 6.780479 7.938251 8.093233 7.130932 5.817638 48 H 7.837402 8.942075 8.944598 7.837218 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638039 5.628051 6.451526 7.214108 7.222866 33 H 3.154584 3.663400 4.068299 4.068394 3.605802 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036016 4.987786 5.044224 4.092297 36 H 7.308901 8.320945 9.602676 10.028796 9.212817 37 H 8.334127 9.147347 10.513017 11.153250 10.504686 38 H 10.051034 10.637753 12.021089 12.844288 12.372091 39 H 8.156045 8.202218 9.488774 10.616719 10.588989 40 H 5.909368 6.146846 7.486512 8.491053 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489028 5.708189 6.127789 5.421315 46 H 3.319653 3.649653 4.729932 5.436236 5.220045 47 H 4.008903 4.725180 5.635937 5.959916 5.408478 48 H 2.672601 3.194828 3.928986 4.239610 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482869 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996784 4.958485 0.000000 35 H 2.825994 7.126517 4.790443 3.490808 0.000000 36 H 7.857975 8.771439 8.579800 5.241509 5.210258 37 H 9.129040 8.364915 9.264290 5.641467 6.806730 38 H 11.025362 9.094087 10.880893 7.025239 8.932638 39 H 9.443124 7.357986 9.480482 5.016879 8.082118 40 H 7.133611 6.455986 7.577519 2.763006 5.631870 41 H 3.363282 5.287725 4.219915 3.180649 4.520107 42 H 3.383830 7.994897 4.832792 6.932983 6.050645 43 H 2.132291 8.009865 4.112028 6.554897 4.560612 44 H 2.795305 5.157570 2.687343 3.642213 2.566851 45 H 4.096928 4.596039 3.788582 2.556631 3.026864 46 H 4.243608 7.405481 6.247120 2.661311 3.059937 47 H 4.431361 8.590068 6.841760 3.892253 2.515895 48 H 3.072648 7.889571 5.747168 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821458 10.108620 7.363626 5.465911 42 H 11.090126 12.235554 13.915619 11.593435 9.509803 43 H 9.718460 11.143412 13.114939 11.547315 9.242510 44 H 6.059227 7.091792 9.038681 8.290296 6.108947 45 H 4.860859 5.513437 7.322374 6.659478 4.598416 46 H 5.801912 6.886822 8.469252 6.397747 4.060302 47 H 5.352692 6.962114 8.866997 7.550230 5.159918 48 H 6.692473 8.111261 9.929699 8.104846 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967128 4.508142 0.000000 45 H 4.571879 7.185465 6.066507 1.770685 0.000000 46 H 3.490942 6.390439 6.053685 4.763557 4.408172 47 H 4.893982 6.873571 5.987129 4.914538 4.827100 48 H 3.557195 5.135108 4.549724 4.420184 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780407227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000000 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000010 0.000008 -0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000180 -0.000000077 2 9 0.000000330 0.000000668 0.000000352 3 9 0.000000120 0.000000657 0.000000114 4 8 -0.000000035 -0.000000098 0.000000039 5 7 0.000000441 0.000000006 0.000000266 6 7 0.000000279 -0.000000266 0.000000344 7 7 0.000000532 -0.000000096 0.000000570 8 7 -0.000000253 -0.000000105 -0.000000276 9 7 -0.000000542 -0.000001458 -0.000000809 10 6 0.000000350 -0.000000444 0.000000568 11 6 0.000000273 0.000000019 0.000000773 12 6 0.000000278 -0.000000008 0.000000329 13 6 0.000000030 0.000000365 0.000000098 14 6 -0.000000070 0.000000245 -0.000000033 15 6 -0.000000194 0.000000600 -0.000000178 16 6 0.000000075 0.000000146 -0.000000042 17 6 -0.000000213 0.000000061 -0.000000122 18 6 -0.000000109 -0.000000242 -0.000000367 19 6 -0.000000328 -0.000001305 -0.000000479 20 6 -0.000000220 -0.000000490 -0.000000221 21 6 -0.000000287 -0.000000733 -0.000000406 22 6 -0.000000267 -0.000000897 -0.000000478 23 6 -0.000000400 -0.000000987 -0.000000577 24 6 -0.000000392 -0.000000857 -0.000000520 25 6 -0.000000244 -0.000000486 -0.000000415 26 6 0.000000139 0.000000495 0.000000247 27 6 0.000000180 0.000000443 0.000000065 28 6 0.000000080 0.000000639 0.000000293 29 6 0.000000203 0.000000914 0.000000264 30 6 0.000000287 0.000000847 0.000000376 31 6 0.000000097 0.000000721 0.000000386 32 1 0.000000423 -0.000000501 0.000000522 33 1 0.000000481 0.000000258 0.000000632 34 1 -0.000000028 -0.000000019 -0.000000072 35 1 0.000000037 0.000000589 0.000000068 36 1 -0.000000144 -0.000000175 -0.000000214 37 1 -0.000000156 -0.000000619 -0.000000266 38 1 -0.000000281 -0.000001070 -0.000000413 39 1 -0.000000428 -0.000000892 -0.000000587 40 1 -0.000000319 -0.000000429 -0.000000440 41 1 0.000000005 0.000000329 0.000000008 42 1 0.000000235 0.000001025 0.000000384 43 1 0.000000326 0.000001033 0.000000487 44 1 0.000000235 0.000000220 0.000000341 45 1 0.000000226 0.000000046 0.000000294 46 1 -0.000000270 0.000000390 -0.000000326 47 1 -0.000000266 0.000000594 -0.000000317 48 1 -0.000000142 0.000000685 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000076 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 139 DE= -3.55D-11 DEPred=-1.13D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00284 0.00354 0.00384 0.00655 0.00835 Eigenvalues --- 0.00883 0.01090 0.01244 0.01658 0.01725 Eigenvalues --- 0.01835 0.01958 0.02031 0.02112 0.02127 Eigenvalues --- 0.02177 0.02191 0.02211 0.02227 0.02231 Eigenvalues --- 0.02238 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02292 0.02308 0.02348 0.02390 0.02469 Eigenvalues --- 0.02522 0.02724 0.03341 0.03415 0.04441 Eigenvalues --- 0.04925 0.05087 0.05175 0.05551 0.05588 Eigenvalues --- 0.05620 0.06124 0.06637 0.07000 0.07289 Eigenvalues --- 0.07557 0.08480 0.08663 0.09602 0.12583 Eigenvalues --- 0.14984 0.15704 0.15862 0.15920 0.15975 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16018 Eigenvalues --- 0.16049 0.16113 0.16207 0.17410 0.18125 Eigenvalues --- 0.19157 0.19315 0.21246 0.21967 0.22257 Eigenvalues --- 0.22870 0.22971 0.23388 0.23594 0.23835 Eigenvalues --- 0.24109 0.24236 0.24781 0.24892 0.25006 Eigenvalues --- 0.25078 0.25119 0.25765 0.26136 0.26705 Eigenvalues --- 0.28167 0.29314 0.29613 0.30156 0.30984 Eigenvalues --- 0.33092 0.33738 0.34351 0.34535 0.34710 Eigenvalues --- 0.34736 0.34976 0.35126 0.35468 0.35503 Eigenvalues --- 0.35537 0.35575 0.35595 0.35634 0.35650 Eigenvalues --- 0.35992 0.36073 0.36251 0.36512 0.37267 Eigenvalues --- 0.38654 0.40668 0.40798 0.42751 0.43159 Eigenvalues --- 0.43520 0.44089 0.45992 0.46153 0.46631 Eigenvalues --- 0.47284 0.47395 0.47778 0.47884 0.48222 Eigenvalues --- 0.48574 0.49447 0.50726 0.51867 0.52171 Eigenvalues --- 0.52601 0.53932 0.54421 0.56842 0.60687 Eigenvalues --- 0.66027 0.67330 1.30052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.05152655D-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= 2.83771488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.508545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927034 6.670899 2 9 0 -1.997757 10.815087 2.821743 3 9 0 2.359747 9.388037 -0.061910 4 8 0 1.085627 8.421244 4.461239 5 7 0 1.126769 11.192994 5.092102 6 7 0 2.133671 10.914667 5.950879 7 7 0 2.715822 12.606105 4.574895 8 7 0 -0.490482 7.381938 6.489623 9 7 0 3.766023 4.254046 11.994199 10 6 0 3.058699 11.785238 5.601504 11 6 0 1.495585 12.200632 4.282492 12 6 0 -0.102812 10.428003 5.112368 13 6 0 -0.055573 9.191731 4.175587 14 6 0 -1.349480 8.336416 4.371345 15 6 0 -1.363211 7.113828 3.443064 16 6 0 -1.475571 7.878479 5.801372 17 6 0 -2.192670 7.231326 8.033143 18 6 0 -0.873233 7.015053 7.765435 19 6 0 2.983997 4.723182 11.281805 20 6 0 0.122014 6.432874 8.683173 21 6 0 -0.114148 6.374112 10.060773 22 6 0 0.817838 5.812371 10.915237 23 6 0 2.013694 5.303851 10.399537 24 6 0 2.264835 5.364889 9.026418 25 6 0 1.323776 5.925800 8.179834 26 6 0 0.065315 9.651160 2.725981 27 6 0 1.174701 9.300936 1.960741 28 6 0 1.276532 9.742004 0.653132 29 6 0 0.310462 10.530595 0.055137 30 6 0 -0.801523 10.887474 0.807232 31 6 0 -0.900506 10.445486 2.113002 32 1 0 4.012330 11.835308 6.107990 33 1 0 0.851215 12.602848 3.514205 34 1 0 0.925572 7.985656 5.320498 35 1 0 -2.207846 8.969391 4.137414 36 1 0 -2.742827 7.006225 8.933931 37 1 0 -1.027328 6.785498 10.475287 38 1 0 0.628405 5.772785 11.981487 39 1 0 3.192715 4.971074 8.628293 40 1 0 1.513364 5.968226 7.114581 41 1 0 1.952447 8.686513 2.392896 42 1 0 0.429443 10.854600 -0.971502 43 1 0 -1.592427 11.502710 0.395391 44 1 0 -0.928571 11.082711 4.834563 45 1 0 -0.245212 10.104498 6.142785 46 1 0 -0.478085 6.499646 3.616361 47 1 0 -2.251507 6.506132 3.627339 48 1 0 -1.372639 7.422594 2.396463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476890 3.880722 5.598388 2.842935 0.000000 6 N 5.963115 5.183638 6.207684 3.087812 1.352338 7 N 7.660942 5.338456 5.655327 4.492606 2.188486 8 N 2.551573 5.245163 7.420972 2.771032 4.369522 9 N 9.342946 12.665005 13.178969 9.016404 10.136745 10 C 7.242484 5.851154 6.189456 4.063209 2.083890 11 C 6.630846 4.031992 5.247028 3.805757 1.344183 12 C 4.116094 2.997934 5.823992 2.421454 1.448272 13 C 4.044521 2.870584 4.881464 1.406267 2.498597 14 C 2.846559 2.994217 5.875204 2.438242 3.848550 15 C 3.699065 3.806311 5.596185 2.956827 5.055583 16 C 1.735330 4.215985 7.167043 2.941138 4.273318 17 C 1.718774 6.327719 9.534453 4.992158 5.946698 18 C 2.540405 6.336000 8.794916 4.090503 5.348075 19 C 8.188604 11.554299 12.281304 7.987465 9.144408 20 C 3.985330 7.619290 9.498259 4.765175 6.046823 21 C 4.700654 8.699068 10.847701 6.081529 7.032012 22 C 6.073185 9.922670 11.647344 6.966492 7.934447 23 C 6.759169 10.192567 11.235756 6.770734 7.977313 24 C 6.291674 9.293671 9.939438 5.618958 7.123261 25 C 4.977411 7.977897 8.999259 4.484630 6.108702 26 C 5.271426 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672500 29 C 7.832706 3.614266 2.349193 4.946107 5.145497 30 C 6.919360 2.344028 3.605184 4.795351 4.708690 31 C 5.605978 1.357526 4.059273 3.681915 3.680169 32 H 8.027199 6.925418 6.840164 4.788864 3.125869 33 H 6.817605 3.433982 5.039770 4.293907 2.133864 34 H 4.129598 4.774443 5.744027 0.976566 3.221749 35 H 2.845340 2.276339 6.218722 3.354444 4.120133 36 H 2.454349 7.240262 10.612938 6.055107 6.874770 37 H 4.424470 8.703795 11.370049 6.580959 7.283188 38 H 6.770438 10.780651 12.692951 7.986083 8.780129 39 H 7.115400 9.737017 9.783815 5.805845 7.448831 40 H 4.918649 7.365357 7.994592 3.638747 5.615878 41 H 6.570626 4.507643 2.585363 2.258271 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112943 43 H 7.354132 2.554271 4.505625 5.761816 5.435903 44 H 4.186245 2.294826 6.136808 3.358537 2.074346 45 H 3.532770 3.821737 6.767376 2.726183 2.042325 46 H 4.196423 4.643690 5.470445 2.617547 5.175025 47 H 3.436264 4.390952 6.571119 3.936942 5.960282 48 H 4.593234 3.475722 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433577 6.421720 0.000000 9 N 9.140578 11.220779 7.629017 0.000000 10 C 1.317434 1.358423 5.724901 9.903823 0.000000 11 C 2.200994 1.318668 5.660009 11.303696 2.087024 12 C 2.437581 3.602458 3.365357 10.022236 3.475125 13 C 3.303477 4.415657 2.969724 10.005799 4.296301 14 C 4.612445 5.899013 2.477096 10.046990 5.730594 15 C 5.741402 6.934310 3.180418 10.373490 6.784852 16 C 4.718837 6.436029 1.300248 8.886053 5.988516 17 C 6.051451 8.058599 2.302734 7.749850 7.363957 18 C 5.247960 7.370259 1.381593 6.857718 6.549607 19 C 8.214397 10.353504 6.488913 1.157220 9.063335 20 C 5.621269 7.855862 2.467293 5.384142 6.838758 21 C 6.523846 8.771620 3.729672 4.825820 7.696254 22 C 7.239454 9.484571 4.874556 3.504901 8.302551 23 C 7.161439 9.367089 5.086922 2.591465 8.131515 24 C 6.346351 8.512029 4.253890 3.506460 7.319913 25 C 5.523854 7.717503 2.875532 4.827909 6.632553 26 C 4.034169 4.378969 4.429817 11.345657 4.667255 27 C 4.409643 4.486981 5.192895 11.526332 4.793366 28 C 5.493264 5.065062 6.538874 12.842704 5.642456 29 C 6.183152 5.524646 7.208201 13.923978 6.315783 30 C 5.922264 5.433295 6.683943 13.784522 6.220316 31 C 4.914841 4.879243 5.358009 12.559795 5.444252 32 H 2.098004 2.150684 6.344562 9.601232 1.080948 33 H 3.229866 2.145189 6.157205 12.251894 3.146155 34 H 3.230479 5.010935 1.933013 8.156675 4.366466 35 H 5.091319 6.136740 3.316962 10.938494 6.148907 36 H 6.924937 8.953027 3.344976 7.700964 8.222028 37 H 6.892911 9.094243 4.065644 5.629525 8.089918 38 H 8.066785 10.291218 5.831111 3.485882 9.097258 39 H 6.604273 8.657434 4.894090 3.488858 7.457362 40 H 5.119205 7.208144 2.530722 5.641236 6.206053 41 H 4.201995 4.550502 4.944996 10.729438 4.595765 42 H 7.129331 6.249626 8.280944 14.926804 7.140272 43 H 6.715136 6.103011 7.438730 14.689740 6.986874 44 H 3.263698 3.958504 4.077605 10.951267 4.120687 45 H 2.520375 4.181392 2.755501 9.195479 3.746158 46 H 5.635925 6.957634 3.005698 9.656258 6.662365 47 H 6.638058 7.923502 3.472883 10.549261 7.743680 48 H 6.092837 6.951968 4.187340 11.338522 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481719 17 C 7.236340 4.808032 4.826086 3.916754 4.665901 18 C 6.680750 4.390961 4.277090 3.673235 4.351175 19 C 10.349783 8.951834 8.927780 8.921263 9.276813 20 C 7.383747 5.363045 5.287831 4.937674 5.488928 21 C 8.362302 6.396942 6.525168 6.143799 6.775057 22 C 9.233770 7.471609 7.589848 7.341021 7.892029 23 C 9.233215 7.660985 7.624633 7.539661 7.941790 24 C 8.356073 6.823537 6.599967 6.600223 6.884427 25 C 7.388661 5.631548 5.348168 5.240416 5.573894 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728503 3.582607 2.535950 3.621160 3.663566 28 C 4.389201 4.717835 3.805916 4.764108 4.653953 29 C 4.697240 5.075126 4.347948 5.118543 5.094461 30 C 4.367897 4.385602 3.844190 4.417131 4.637187 31 C 3.678107 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222118 6.633791 7.634831 33 H 1.080397 2.862560 3.591018 4.876493 5.919298 34 H 4.378173 2.658186 1.930825 2.489937 3.085996 35 H 4.917049 2.740301 2.164064 1.091867 2.153751 36 H 8.159772 5.769106 5.885542 4.952577 5.662556 37 H 8.604619 6.548547 6.813257 6.306127 7.047891 38 H 10.066963 8.330098 8.549216 8.270338 8.869588 39 H 8.604229 7.280131 6.942040 7.076628 7.227341 40 H 6.845723 5.148834 4.635756 4.618392 4.802825 41 H 4.016009 3.827846 2.732284 3.865171 3.817038 42 H 5.527469 6.121990 5.430737 6.168616 6.057671 43 H 5.013230 5.061997 4.689608 5.088482 5.348190 44 H 2.725998 1.089814 2.184531 2.816712 4.228145 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069625 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712034 3.512142 2.171897 1.091935 48 H 5.883321 4.245124 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716853 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160094 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295912 6.771168 27 C 4.878296 7.245450 6.566107 10.540950 7.384106 28 C 6.127901 8.532493 7.914708 11.877403 8.761553 29 C 6.575929 8.988850 8.556218 12.919439 9.553524 30 C 5.869397 8.216842 7.963502 12.729703 9.095428 31 C 4.530375 6.859197 6.612005 11.484819 7.766192 32 H 6.772560 7.962719 7.060504 8.854839 7.138097 33 H 5.741492 7.651097 7.229809 11.268253 8.081989 34 H 2.451167 4.201297 3.186767 7.100565 3.790042 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820893 2.742417 2.723920 4.581958 2.158009 38 H 6.859627 5.067073 4.644701 2.672084 3.401621 39 H 6.183639 5.870717 4.631879 2.673226 3.401334 40 H 3.782502 4.021675 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054214 9.631882 13.937847 10.623508 43 H 6.509480 8.771560 8.658744 13.616889 9.865590 44 H 3.391316 5.163528 5.013872 9.865025 6.126705 45 H 2.566224 3.952362 3.545712 8.111466 4.479871 46 H 2.769555 4.794072 4.199595 8.596561 5.102661 47 H 2.685486 4.465477 4.391182 9.443530 5.585734 48 H 3.436835 5.699228 5.407528 10.257505 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075599 9.032095 7.931299 6.723581 27 C 8.708498 9.616674 9.375174 8.161167 7.077491 28 C 10.088627 10.998328 10.734665 9.499884 8.439010 29 C 10.842942 11.851617 11.714370 10.535082 9.393702 30 C 10.318475 11.425881 11.450529 10.366122 9.137306 31 C 8.964458 10.094444 10.178194 9.144788 7.885521 32 H 7.904238 8.342072 8.066713 7.310081 6.814921 33 H 9.087719 10.044251 10.101214 9.207109 8.159313 34 H 5.113540 6.002989 5.845744 4.732428 3.546459 35 H 6.797442 8.066004 8.394747 7.543186 6.170653 36 H 2.929043 4.246080 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271297 9.065226 8.692092 7.425253 6.442470 42 H 11.919788 12.917797 12.752302 11.552661 10.432634 43 H 11.041169 12.200675 12.309058 11.271465 10.010181 44 H 7.081487 8.234137 8.545237 7.775793 6.546574 45 H 5.411431 6.506052 6.802118 6.089298 4.906404 46 H 6.455900 7.444820 7.324641 6.170898 4.939766 47 H 6.780472 7.938239 8.093213 7.130906 5.817615 48 H 7.837395 8.942064 8.944581 7.837197 6.554268 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628042 6.451511 7.214093 7.222853 33 H 3.154584 3.663402 4.068299 4.068390 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308898 8.320944 9.602675 10.028796 9.212816 37 H 8.334124 9.147341 10.513012 11.153248 10.504688 38 H 10.051033 10.637746 12.021081 12.844285 12.372094 39 H 8.156049 8.202216 9.488769 10.616716 10.588991 40 H 5.909371 6.146846 7.486509 8.491050 8.327085 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319654 3.649658 4.729936 5.436237 5.220043 47 H 4.008904 4.725185 5.635941 5.959917 5.408475 48 H 2.672601 3.194833 3.928991 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996803 4.958497 0.000000 35 H 2.825993 7.126517 4.790434 3.490807 0.000000 36 H 7.857973 8.771438 8.579788 5.241501 5.210259 37 H 9.129041 8.364927 9.264294 5.641457 6.806735 38 H 11.025366 9.094125 10.880914 7.025231 8.932642 39 H 9.443128 7.358085 9.480533 5.016886 8.082116 40 H 7.133612 6.456060 7.577557 2.763016 5.631867 41 H 3.363282 5.287718 4.219921 3.180649 4.520111 42 H 3.383830 7.994878 4.832787 6.932983 6.050647 43 H 2.132291 8.009851 4.112017 6.554897 4.560611 44 H 2.795306 5.157569 2.687341 3.642215 2.566843 45 H 4.096930 4.596039 3.788580 2.556635 3.026866 46 H 4.243605 7.405493 6.247124 2.661308 3.059937 47 H 4.431358 8.590076 6.841756 3.892250 2.515895 48 H 3.072643 7.889574 5.747165 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821449 10.108609 7.363623 5.465912 42 H 11.090126 12.235552 13.915616 11.593430 9.509799 43 H 9.718459 11.143416 13.114944 11.547317 9.242509 44 H 6.059214 7.091795 9.038695 8.290325 6.108967 45 H 4.860851 5.513441 7.322389 6.659514 4.598448 46 H 5.801916 6.886816 8.469237 6.397715 4.060273 47 H 5.352701 6.962115 8.866988 7.550199 5.159889 48 H 6.692479 8.111259 9.929690 8.104821 5.718815 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571876 7.185464 6.066508 1.770685 0.000000 46 H 3.490951 6.390440 6.053681 4.763553 4.408175 47 H 4.893990 6.873573 5.987124 4.914532 4.827103 48 H 3.557203 5.135109 4.549718 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776714645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000015 0.000008 -0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000193 -0.000000097 2 9 0.000000214 0.000000730 0.000000377 3 9 0.000000057 0.000000636 0.000000130 4 8 -0.000000026 0.000000165 -0.000000037 5 7 0.000000243 -0.000000136 0.000000432 6 7 0.000000311 -0.000000319 0.000000416 7 7 0.000000428 -0.000000180 0.000000788 8 7 -0.000000056 -0.000000080 -0.000000115 9 7 -0.000000425 -0.000001481 -0.000000615 10 6 0.000000470 -0.000000278 0.000000405 11 6 0.000000543 0.000000135 0.000000464 12 6 0.000000166 0.000000167 0.000000322 13 6 0.000000132 0.000000148 0.000000086 14 6 -0.000000045 0.000000489 -0.000000033 15 6 -0.000000214 0.000000474 -0.000000232 16 6 -0.000000242 0.000000175 -0.000000177 17 6 -0.000000060 -0.000000147 -0.000000251 18 6 -0.000000211 -0.000000257 -0.000000108 19 6 -0.000000518 -0.000001204 -0.000000770 20 6 -0.000000242 -0.000000461 -0.000000404 21 6 -0.000000229 -0.000000728 -0.000000317 22 6 -0.000000286 -0.000000945 -0.000000410 23 6 -0.000000339 -0.000001010 -0.000000470 24 6 -0.000000345 -0.000000809 -0.000000504 25 6 -0.000000294 -0.000000531 -0.000000429 26 6 0.000000173 0.000000480 0.000000145 27 6 -0.000000005 0.000000487 0.000000167 28 6 0.000000138 0.000000686 0.000000153 29 6 0.000000216 0.000000835 0.000000353 30 6 0.000000237 0.000000907 0.000000395 31 6 0.000000304 0.000000681 0.000000286 32 1 0.000000381 -0.000000587 0.000000500 33 1 0.000000481 0.000000229 0.000000654 34 1 -0.000000054 -0.000000063 -0.000000087 35 1 0.000000081 0.000000492 0.000000126 36 1 -0.000000165 -0.000000166 -0.000000234 37 1 -0.000000193 -0.000000644 -0.000000272 38 1 -0.000000299 -0.000001076 -0.000000465 39 1 -0.000000409 -0.000000842 -0.000000591 40 1 -0.000000299 -0.000000417 -0.000000401 41 1 0.000000004 0.000000277 0.000000020 42 1 0.000000251 0.000001023 0.000000368 43 1 0.000000335 0.000001056 0.000000486 44 1 0.000000308 0.000000237 0.000000450 45 1 0.000000202 -0.000000057 0.000000270 46 1 -0.000000241 0.000000389 -0.000000318 47 1 -0.000000244 0.000000617 -0.000000309 48 1 -0.000000157 0.000000706 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000447 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 0.000000037 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 140 DE= -4.91D-11 DEPred=-1.51D-11 R= 3.26D+00 Trust test= 3.26D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00355 0.00383 0.00535 0.00811 Eigenvalues --- 0.00882 0.01030 0.01253 0.01660 0.01703 Eigenvalues --- 0.01834 0.01954 0.02035 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02227 0.02231 Eigenvalues --- 0.02237 0.02249 0.02262 0.02264 0.02279 Eigenvalues --- 0.02289 0.02308 0.02347 0.02378 0.02449 Eigenvalues --- 0.02523 0.02741 0.03336 0.03418 0.04416 Eigenvalues --- 0.04923 0.05085 0.05174 0.05550 0.05591 Eigenvalues --- 0.05621 0.06097 0.06635 0.07040 0.07295 Eigenvalues --- 0.07387 0.08478 0.08666 0.09586 0.12572 Eigenvalues --- 0.14984 0.15684 0.15861 0.15898 0.15975 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16049 0.16085 0.16192 0.17412 0.18117 Eigenvalues --- 0.19145 0.19231 0.20943 0.21955 0.22205 Eigenvalues --- 0.22768 0.22969 0.23244 0.23588 0.23833 Eigenvalues --- 0.24052 0.24175 0.24772 0.24878 0.25009 Eigenvalues --- 0.25065 0.25125 0.25764 0.26142 0.26696 Eigenvalues --- 0.28167 0.29306 0.29614 0.30142 0.30975 Eigenvalues --- 0.33091 0.33738 0.34335 0.34531 0.34709 Eigenvalues --- 0.34734 0.34973 0.35123 0.35468 0.35508 Eigenvalues --- 0.35536 0.35573 0.35595 0.35636 0.35650 Eigenvalues --- 0.35989 0.36072 0.36253 0.36513 0.37351 Eigenvalues --- 0.38639 0.40671 0.40749 0.42744 0.43133 Eigenvalues --- 0.43518 0.43984 0.45992 0.46154 0.46615 Eigenvalues --- 0.47288 0.47387 0.47780 0.47889 0.48191 Eigenvalues --- 0.48575 0.49460 0.50725 0.51849 0.52128 Eigenvalues --- 0.52594 0.53931 0.54377 0.56694 0.60646 Eigenvalues --- 0.65814 0.67327 1.29934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.64549730D-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= 2.83421922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 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D85 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D91 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D92 -3.13159 0.00000 0.00000 -0.00000 -0.00000 -3.13159 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14081 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13450 -0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13819 D100 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.515777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927012 6.670889 2 9 0 -1.997753 10.815098 2.821753 3 9 0 2.359736 9.388037 -0.061918 4 8 0 1.085624 8.421233 4.461230 5 7 0 1.126779 11.192979 5.092104 6 7 0 2.133685 10.914642 5.950875 7 7 0 2.715835 12.606088 4.574902 8 7 0 -0.490485 7.381936 6.489620 9 7 0 3.766031 4.254087 11.994213 10 6 0 3.058714 11.785212 5.601502 11 6 0 1.495596 12.200621 4.282500 12 6 0 -0.102805 10.427993 5.112372 13 6 0 -0.055574 9.191725 4.175585 14 6 0 -1.349484 8.336415 4.371342 15 6 0 -1.363222 7.113831 3.443056 16 6 0 -1.475576 7.878472 5.801367 17 6 0 -2.192677 7.231308 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984003 4.723213 11.281815 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114158 6.374103 10.060769 22 6 0 0.817831 5.812372 10.915237 23 6 0 2.013698 5.303872 10.399543 24 6 0 2.264846 5.364920 9.026425 25 6 0 1.323785 5.925821 8.179838 26 6 0 0.065312 9.651160 2.725980 27 6 0 1.174694 9.300934 1.960736 28 6 0 1.276524 9.742008 0.653129 29 6 0 0.310458 10.530606 0.055140 30 6 0 -0.801524 10.887488 0.807240 31 6 0 -0.900505 10.445495 2.113008 32 1 0 4.012348 11.835274 6.107985 33 1 0 0.851223 12.602845 3.514219 34 1 0 0.925571 7.985645 5.320491 35 1 0 -2.207848 8.969394 4.137415 36 1 0 -2.742835 7.006202 8.933920 37 1 0 -1.027346 6.785474 10.475279 38 1 0 0.628392 5.772778 11.981486 39 1 0 3.192734 4.971119 8.628305 40 1 0 1.513379 5.968253 7.114587 41 1 0 1.952438 8.686504 2.392886 42 1 0 0.429438 10.854615 -0.971498 43 1 0 -1.592426 11.502730 0.395403 44 1 0 -0.928562 11.082706 4.834574 45 1 0 -0.245202 10.104483 6.142788 46 1 0 -0.478098 6.499644 3.616348 47 1 0 -2.251520 6.506138 3.627330 48 1 0 -1.372651 7.422602 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476904 3.880721 5.598388 2.842934 0.000000 6 N 5.963130 5.183637 6.207681 3.087809 1.352338 7 N 7.660956 5.338454 5.655330 4.492608 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369513 9 N 9.342946 12.664994 13.178975 9.016402 10.136714 10 C 7.242499 5.851152 6.189454 4.063208 2.083890 11 C 6.630859 4.031990 5.247031 3.805759 1.344183 12 C 4.116106 2.997935 5.823993 2.421453 1.448272 13 C 4.044525 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806314 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273320 17 C 1.718774 6.327720 9.534454 4.992161 5.946704 18 C 2.540405 6.335999 8.794918 4.090505 5.348071 19 C 8.188604 11.554289 12.281309 7.987463 9.144379 20 C 3.985330 7.619285 9.498262 4.765176 6.046810 21 C 4.700653 8.699065 10.847707 6.081534 7.032007 22 C 6.073184 9.922664 11.647351 6.966496 7.934435 23 C 6.759169 10.192559 11.235760 6.770733 7.977288 24 C 6.291675 9.293662 9.939439 5.618952 7.123226 25 C 4.977413 7.977890 8.999260 4.484623 6.108672 26 C 5.271429 2.370688 3.620220 2.358994 3.017029 27 C 6.426982 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832708 3.614266 2.349193 4.946106 5.145496 30 C 6.919362 2.344028 3.605184 4.795351 4.708688 31 C 5.605982 1.357526 4.059273 3.681915 3.680167 32 H 8.027214 6.925416 6.840160 4.788861 3.125869 33 H 6.817616 3.433980 5.039777 4.293910 2.133864 34 H 4.129602 4.774443 5.744027 0.976566 3.221744 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454348 7.240264 10.612939 6.055110 6.874778 37 H 4.424468 8.703794 11.370057 6.580968 7.283195 38 H 6.770437 10.780646 12.692959 7.986089 8.780122 39 H 7.115402 9.737006 9.783814 5.805834 7.448787 40 H 4.918652 7.365350 7.994589 3.638734 5.615840 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112941 43 H 7.354135 2.554271 4.505625 5.761816 5.435901 44 H 4.186256 2.294827 6.136810 3.358537 2.074346 45 H 3.532785 3.821738 6.767375 2.726181 2.042325 46 H 4.196415 4.643692 5.470444 2.617547 5.175025 47 H 3.436250 4.390955 6.571117 3.936942 5.960281 48 H 4.593226 3.475724 4.882341 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421713 0.000000 9 N 9.140540 11.220740 7.629017 0.000000 10 C 1.317434 1.358422 5.724894 9.903782 0.000000 11 C 2.200994 1.318668 5.660002 11.303663 2.087024 12 C 2.437581 3.602458 3.365349 10.022212 3.475126 13 C 3.303475 4.415658 2.969721 10.005792 4.296301 14 C 4.612444 5.899014 2.477097 10.046992 5.730594 15 C 5.741401 6.934311 3.180425 10.373507 6.784852 16 C 4.718839 6.436031 1.300248 8.886053 5.988518 17 C 6.051460 8.058606 2.302734 7.749850 7.363966 18 C 5.247956 7.370256 1.381593 6.857718 6.549604 19 C 8.214362 10.353468 6.488914 1.157220 9.063297 20 C 5.621255 7.855849 2.467293 5.384142 6.838744 21 C 6.523843 8.771616 3.729673 4.825820 7.696251 22 C 7.239442 9.484558 4.874557 3.504900 8.302539 23 C 7.161410 9.367060 5.086922 2.591465 8.131484 24 C 6.346309 8.511990 4.253890 3.506461 7.319869 25 C 5.523817 7.717470 2.875532 4.827910 6.632516 26 C 4.034166 4.378970 4.429816 11.345653 4.667254 27 C 4.409640 4.486983 5.192895 11.526332 4.793365 28 C 5.493260 5.065064 6.538875 12.842706 5.642454 29 C 6.183149 5.524646 7.208201 13.923977 6.315780 30 C 5.922261 5.433293 6.683942 13.784518 6.220313 31 C 4.914838 4.879242 5.358007 12.559789 5.444249 32 H 2.098004 2.150684 6.344554 9.601185 1.080948 33 H 3.229866 2.145189 6.157198 12.251864 3.146155 34 H 3.230472 5.010932 1.933013 8.156673 4.366460 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924948 8.953036 3.344976 7.700965 8.222039 37 H 6.892923 9.094251 4.065645 5.629524 8.089930 38 H 8.066780 10.291211 5.831112 3.485881 9.097253 39 H 6.604217 8.657382 4.894090 3.488859 7.457303 40 H 5.119157 7.208103 2.530722 5.641237 6.206005 41 H 4.201992 4.550506 4.944997 10.729441 4.595765 42 H 7.129327 6.249626 8.280944 14.926804 7.140268 43 H 6.715133 6.103009 7.438729 14.689733 6.986871 44 H 3.263699 3.958504 4.077596 10.951241 4.120688 45 H 2.520375 4.181391 2.755489 9.195450 3.746158 46 H 5.635923 6.957635 3.005708 9.656281 6.662365 47 H 6.638057 7.923503 3.472891 10.549284 7.743679 48 H 6.092835 6.951969 4.187346 11.338540 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236345 4.808036 4.826089 3.916754 4.665899 18 C 6.680746 4.390956 4.277089 3.673236 4.351179 19 C 10.349753 8.951811 8.927773 8.921265 9.276829 20 C 7.383735 5.363033 5.287828 4.937675 5.488937 21 C 8.362297 6.396936 6.525168 6.143800 6.775064 22 C 9.233758 7.471598 7.589847 7.341022 7.892039 23 C 9.233190 7.660965 7.624628 7.539663 7.941804 24 C 8.356039 6.823511 6.599958 6.600225 6.884445 25 C 7.388632 5.631524 5.348159 5.240417 5.573911 26 C 3.311830 2.515273 1.525467 2.537207 2.998825 27 C 3.728506 3.582607 2.535950 3.621159 3.663566 28 C 4.389204 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367896 4.385602 3.844191 4.417132 4.637189 31 C 3.678107 3.103678 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222117 6.633791 7.634830 33 H 1.080397 2.862560 3.591020 4.876495 5.919300 34 H 4.378170 2.658182 1.930824 2.489939 3.086000 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159779 5.769111 5.885545 4.952577 5.662553 37 H 8.604625 6.548549 6.813262 6.306128 7.047893 38 H 10.066955 8.330090 8.549216 8.270339 8.869596 39 H 8.604185 7.280099 6.942027 7.076630 7.227362 40 H 6.845688 5.148805 4.635743 4.618394 4.802845 41 H 4.016014 3.827847 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168617 6.057671 43 H 5.013228 5.061998 4.689609 5.088483 5.348192 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069627 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540950 7.384107 28 C 6.127901 8.532494 7.914709 11.877405 8.761555 29 C 6.575930 8.988851 8.556218 12.919438 9.553525 30 C 5.869398 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612004 11.484813 7.766190 32 H 6.772562 7.962728 7.060501 8.854796 7.138082 33 H 5.741493 7.651101 7.229804 11.268225 8.081977 34 H 2.451169 4.201301 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067072 4.644701 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786974 6.927986 42 H 7.639254 10.054215 9.631883 13.937846 10.623509 43 H 6.509481 8.771561 8.658743 13.616883 9.865588 44 H 3.391316 5.163530 5.013865 9.865000 6.126691 45 H 2.566225 3.952367 3.545705 8.111438 4.479855 46 H 2.769555 4.794070 4.199601 8.596582 5.102674 47 H 2.685485 4.465473 4.391187 9.443551 5.585746 48 H 3.436835 5.699226 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075599 9.032092 7.931293 6.723576 27 C 8.708503 9.616678 9.375174 8.161164 7.077489 28 C 10.088631 10.998332 10.734667 9.499883 8.439009 29 C 10.842944 11.851618 11.714369 10.535080 9.393700 30 C 10.318475 11.425879 11.450525 10.366117 9.137302 31 C 8.964457 10.094441 10.178189 9.144782 7.885515 32 H 7.904236 8.342060 8.066678 7.310031 6.814880 33 H 9.087713 10.044238 10.101191 9.207080 8.159288 34 H 5.113546 6.002992 5.845743 4.732422 3.546452 35 H 6.797441 8.066002 8.394745 7.543186 6.170653 36 H 2.929041 4.246079 5.260283 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271303 9.065232 8.692095 7.425252 6.442468 42 H 11.919791 12.917799 12.752302 11.552660 10.432633 43 H 11.041168 12.200672 12.309053 11.271460 10.010176 44 H 7.081477 8.234122 8.545215 7.775767 6.546551 45 H 5.411422 6.506038 6.802092 6.089266 4.906375 46 H 6.455910 7.444834 7.324660 6.170922 4.939787 47 H 6.780479 7.938250 8.093232 7.130931 5.817638 48 H 7.837401 8.942074 8.944595 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628039 6.451507 7.214089 7.222850 33 H 3.154587 3.663408 4.068305 4.068394 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044226 4.092298 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334129 9.147348 10.513018 11.153252 10.504690 38 H 10.051034 10.637751 12.021087 12.844288 12.372093 39 H 8.156040 8.202211 9.488766 10.616712 10.588984 40 H 5.909363 6.146840 7.486505 8.491046 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913691 4.968196 4.034064 45 H 3.460707 4.489026 5.708187 6.127788 5.421316 46 H 3.319654 3.649657 4.729936 5.436237 5.220045 47 H 4.008904 4.725184 5.635941 5.959917 5.408477 48 H 2.672602 3.194832 3.928990 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482858 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996797 4.958496 0.000000 35 H 2.825994 7.126517 4.790434 3.490808 0.000000 36 H 7.857974 8.771451 8.579793 5.241506 5.210259 37 H 9.129043 8.364942 9.264297 5.641466 6.806733 38 H 11.025364 9.094121 10.880905 7.025237 8.932640 39 H 9.443119 7.358017 9.480496 5.016875 8.082115 40 H 7.133605 6.456007 7.577527 2.763000 5.631867 41 H 3.363282 5.287716 4.219927 3.180649 4.520109 42 H 3.383830 7.994874 4.832791 6.932983 6.050647 43 H 2.132291 8.009847 4.112017 6.554897 4.560613 44 H 2.795308 5.157570 2.687341 3.642212 2.566844 45 H 4.096930 4.596039 3.788580 2.556629 3.026867 46 H 4.243607 7.405491 6.247127 2.661313 3.059937 47 H 4.431359 8.590075 6.841758 3.892254 2.515895 48 H 3.072645 7.889572 5.747168 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821457 10.108617 7.363618 5.465905 42 H 11.090126 12.235556 13.915618 11.593427 9.509796 43 H 9.718461 11.143416 13.114941 11.547310 9.242504 44 H 6.059217 7.091792 9.038683 8.290294 6.108941 45 H 4.860858 5.513443 7.322378 6.659476 4.598412 46 H 5.801914 6.886821 8.469249 6.397743 4.060299 47 H 5.352696 6.962115 8.866997 7.550228 5.159918 48 H 6.692476 8.111261 9.929697 8.104842 5.718834 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967131 4.508145 0.000000 45 H 4.571875 7.185464 6.066509 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763554 4.408174 47 H 4.893987 6.873573 5.987127 4.914532 4.827104 48 H 3.557201 5.135110 4.549721 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779760887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000012 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000225 -0.000000055 2 9 0.000000311 0.000000676 0.000000369 3 9 0.000000132 0.000000632 0.000000088 4 8 0.000000002 -0.000000028 -0.000000009 5 7 0.000000290 0.000000256 0.000000172 6 7 0.000000430 -0.000000299 0.000000587 7 7 0.000000359 -0.000000105 0.000000476 8 7 -0.000000222 -0.000000024 -0.000000309 9 7 -0.000000506 -0.000001470 -0.000000749 10 6 0.000000386 -0.000000508 0.000000618 11 6 0.000000401 -0.000000030 0.000000625 12 6 0.000000154 -0.000000083 0.000000283 13 6 0.000000034 0.000000382 0.000000134 14 6 0.000000007 0.000000297 0.000000022 15 6 -0.000000179 0.000000578 -0.000000198 16 6 0.000000064 0.000000146 -0.000000025 17 6 -0.000000251 -0.000000052 -0.000000189 18 6 -0.000000145 -0.000000217 -0.000000276 19 6 -0.000000464 -0.000001223 -0.000000636 20 6 -0.000000215 -0.000000504 -0.000000291 21 6 -0.000000200 -0.000000671 -0.000000304 22 6 -0.000000170 -0.000000972 -0.000000514 23 6 -0.000000413 -0.000000983 -0.000000483 24 6 -0.000000421 -0.000000804 -0.000000452 25 6 -0.000000222 -0.000000619 -0.000000430 26 6 0.000000079 0.000000473 0.000000228 27 6 0.000000170 0.000000441 0.000000059 28 6 0.000000003 0.000000679 0.000000289 29 6 0.000000244 0.000000884 0.000000266 30 6 0.000000307 0.000000863 0.000000349 31 6 0.000000131 0.000000708 0.000000389 32 1 0.000000420 -0.000000513 0.000000522 33 1 0.000000550 0.000000225 0.000000705 34 1 -0.000000056 -0.000000037 -0.000000091 35 1 0.000000026 0.000000550 0.000000069 36 1 -0.000000164 -0.000000199 -0.000000207 37 1 -0.000000192 -0.000000613 -0.000000264 38 1 -0.000000298 -0.000001061 -0.000000461 39 1 -0.000000431 -0.000000881 -0.000000598 40 1 -0.000000311 -0.000000418 -0.000000437 41 1 0.000000001 0.000000320 0.000000013 42 1 0.000000231 0.000001014 0.000000394 43 1 0.000000313 0.000001035 0.000000492 44 1 0.000000323 0.000000270 0.000000386 45 1 0.000000199 -0.000000011 0.000000269 46 1 -0.000000262 0.000000400 -0.000000327 47 1 -0.000000256 0.000000593 -0.000000314 48 1 -0.000000143 0.000000679 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001470 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000057 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 141 DE= 3.91D-11 DEPred=-5.52D-12 R=-7.09D+00 Trust test=-7.09D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00273 0.00287 0.00377 0.00584 0.00817 Eigenvalues --- 0.00880 0.01050 0.01250 0.01657 0.01703 Eigenvalues --- 0.01834 0.01951 0.02028 0.02112 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02228 0.02231 Eigenvalues --- 0.02238 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02291 0.02308 0.02346 0.02372 0.02450 Eigenvalues --- 0.02522 0.02733 0.03337 0.03419 0.04432 Eigenvalues --- 0.04926 0.05066 0.05173 0.05551 0.05592 Eigenvalues --- 0.05622 0.06106 0.06636 0.07021 0.07298 Eigenvalues --- 0.07442 0.08478 0.08667 0.09599 0.12574 Eigenvalues --- 0.14986 0.15696 0.15863 0.15916 0.15975 Eigenvalues --- 0.15995 0.16002 0.16002 0.16006 0.16018 Eigenvalues --- 0.16049 0.16110 0.16217 0.17411 0.18115 Eigenvalues --- 0.19161 0.19286 0.21071 0.21966 0.22260 Eigenvalues --- 0.22859 0.22971 0.23291 0.23586 0.23812 Eigenvalues --- 0.24059 0.24187 0.24776 0.24881 0.25009 Eigenvalues --- 0.25071 0.25121 0.25765 0.26139 0.26706 Eigenvalues --- 0.28165 0.29307 0.29615 0.30149 0.30982 Eigenvalues --- 0.33093 0.33736 0.34355 0.34535 0.34710 Eigenvalues --- 0.34737 0.34974 0.35125 0.35472 0.35509 Eigenvalues --- 0.35536 0.35573 0.35595 0.35637 0.35655 Eigenvalues --- 0.35988 0.36065 0.36259 0.36525 0.37352 Eigenvalues --- 0.38663 0.40662 0.40749 0.42751 0.43109 Eigenvalues --- 0.43526 0.44058 0.45995 0.46155 0.46651 Eigenvalues --- 0.47286 0.47384 0.47784 0.47889 0.48185 Eigenvalues --- 0.48576 0.49474 0.50734 0.52023 0.52157 Eigenvalues --- 0.52668 0.53973 0.54452 0.56930 0.60805 Eigenvalues --- 0.66207 0.67339 1.30023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.63164569D-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= 2.73162236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15915 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07763 A54 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 0.00001 0.00001 1.25576 D6 -0.85315 0.00000 0.00000 0.00001 0.00001 -0.85313 D7 -2.95111 -0.00000 0.00000 0.00001 0.00001 -2.95110 D8 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 0.00000 0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03544 -0.00000 0.00000 0.00000 0.00000 0.03544 D14 -1.56807 -0.00000 0.00000 -0.00002 -0.00002 -1.56809 D15 2.57259 -0.00000 0.00000 -0.00002 -0.00002 2.57257 D16 0.53219 -0.00000 0.00000 -0.00002 -0.00002 0.53217 D17 1.54113 -0.00000 0.00000 -0.00002 -0.00002 1.54111 D18 -0.60140 -0.00000 0.00000 -0.00002 -0.00002 -0.60142 D19 -2.64180 0.00000 0.00000 -0.00002 -0.00002 -2.64182 D20 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D25 3.13497 -0.00000 0.00000 0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12027 0.00000 0.00000 -0.00000 -0.00000 -3.12027 D28 0.01270 -0.00000 0.00000 -0.00000 -0.00000 0.01270 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0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.329904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976547 7.927040 6.670902 2 9 0 -1.997767 10.815076 2.821732 3 9 0 2.359755 9.388046 -0.061904 4 8 0 1.085627 8.421257 4.461243 5 7 0 1.126758 11.192998 5.092110 6 7 0 2.133640 10.914682 5.950914 7 7 0 2.715828 12.606093 4.574913 8 7 0 -0.490481 7.381936 6.489620 9 7 0 3.766026 4.254034 11.994187 10 6 0 3.058679 11.785243 5.601544 11 6 0 1.495597 12.200619 4.282489 12 6 0 -0.102826 10.428010 5.112364 13 6 0 -0.055577 9.191736 4.175586 14 6 0 -1.349480 8.336415 4.371343 15 6 0 -1.363203 7.113825 3.443064 16 6 0 -1.475571 7.878479 5.801370 17 6 0 -2.192665 7.231334 8.033146 18 6 0 -0.873229 7.015056 7.765433 19 6 0 2.984000 4.723173 11.281795 20 6 0 0.122018 6.432875 8.683169 21 6 0 -0.114127 6.374144 10.060774 22 6 0 0.817860 5.812400 10.915235 23 6 0 2.013698 5.303846 10.399530 24 6 0 2.264821 5.364853 9.026405 25 6 0 1.323763 5.925768 8.179824 26 6 0 0.065313 9.651162 2.725979 27 6 0 1.174703 9.300943 1.960743 28 6 0 1.276535 9.742009 0.653134 29 6 0 0.310463 10.530593 0.055134 30 6 0 -0.801527 10.887466 0.807225 31 6 0 -0.900511 10.445481 2.112996 32 1 0 4.012299 11.835319 6.108051 33 1 0 0.851245 12.602823 3.514180 34 1 0 0.925571 7.985666 5.320501 35 1 0 -2.207849 8.969385 4.137410 36 1 0 -2.742820 7.006236 8.933935 37 1 0 -1.027292 6.785558 10.475292 38 1 0 0.628441 5.772838 11.981489 39 1 0 3.192688 4.971010 8.628276 40 1 0 1.513338 5.968170 7.114568 41 1 0 1.952451 8.686526 2.392902 42 1 0 0.429445 10.854596 -0.971505 43 1 0 -1.592434 11.502697 0.395380 44 1 0 -0.928580 11.082719 4.834548 45 1 0 -0.245237 10.104509 6.142780 46 1 0 -0.478073 6.499649 3.616362 47 1 0 -2.251496 6.506125 3.627338 48 1 0 -1.372633 7.422590 2.396462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910690 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650602 4.233874 4.797598 0.000000 5 N 5.476876 3.880734 5.598392 2.842927 0.000000 6 N 5.963087 5.183650 6.207715 3.087818 1.352338 7 N 7.660929 5.338479 5.655323 4.492585 2.188486 8 N 2.551573 5.245166 7.420969 2.771031 4.369518 9 N 9.342945 12.665012 13.178961 9.016403 10.136746 10 C 7.242459 5.851173 6.189482 4.063203 2.083890 11 C 6.630841 4.032013 5.247007 3.805733 1.344183 12 C 4.116086 2.997935 5.823992 2.421454 1.448272 13 C 4.044517 2.870585 4.881465 1.406266 2.498596 14 C 2.846560 2.994217 5.875205 2.438242 3.848549 15 C 3.699072 3.806308 5.596186 2.956829 5.055582 16 C 1.735330 4.215986 7.167043 2.941136 4.273313 17 C 1.718774 6.327719 9.534452 4.992154 5.946684 18 C 2.540405 6.336002 8.794913 4.090500 5.348066 19 C 8.188603 11.554305 12.281296 7.987463 9.144407 20 C 3.985330 7.619293 9.498254 4.765172 6.046816 21 C 4.700656 8.699064 10.847687 6.081515 7.031982 22 C 6.073186 9.922667 11.647329 6.966480 7.934422 23 C 6.759168 10.192572 11.235749 6.770732 7.977310 24 C 6.291672 9.293684 9.939440 5.618969 7.123282 25 C 4.977409 7.977910 8.999263 4.484643 6.108724 26 C 5.271425 2.370688 3.620220 2.358994 3.017035 27 C 6.426980 3.619180 2.345856 2.652222 3.658911 28 C 7.589226 4.071283 1.345338 4.035162 4.672506 29 C 7.832707 3.614266 2.349193 4.946107 5.145507 30 C 6.919360 2.344028 3.605184 4.795351 4.708702 31 C 5.605977 1.357526 4.059273 3.681915 3.680180 32 H 8.027167 6.925437 6.840204 4.788862 3.125869 33 H 6.817612 3.434005 5.039719 4.293874 2.133864 34 H 4.129593 4.774444 5.744027 0.976566 3.221742 35 H 2.845340 2.276339 6.218724 3.354444 4.120135 36 H 2.454349 7.240263 10.612937 6.055102 6.874753 37 H 4.424473 8.703782 11.370028 6.580936 7.283138 38 H 6.770440 10.780644 12.692931 7.986065 8.780091 39 H 7.115397 9.737037 9.783824 5.805865 7.448871 40 H 4.918645 7.365378 7.994606 3.638778 5.615925 41 H 6.570625 4.507643 2.585363 2.258271 3.774903 42 H 8.864409 4.503506 2.589255 5.988862 6.112953 43 H 7.354132 2.554271 4.505625 5.761816 5.435917 44 H 4.186248 2.294825 6.136800 3.358536 2.074347 45 H 3.532752 3.821731 6.767378 2.726188 2.042324 46 H 4.196430 4.643686 5.470444 2.617549 5.175021 47 H 3.436273 4.390950 6.571120 3.936943 5.960280 48 H 4.593239 3.475717 4.882346 3.362097 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421707 0.000000 9 N 9.140573 11.220759 7.629016 0.000000 10 C 1.317434 1.358423 5.724887 9.903804 0.000000 11 C 2.200994 1.318668 5.660002 11.303687 2.087024 12 C 2.437580 3.602458 3.365364 10.022250 3.475125 13 C 3.303484 4.415651 2.969725 10.005802 4.296304 14 C 4.612444 5.899010 2.477096 10.046989 5.730591 15 C 5.741406 6.934304 3.180414 10.373481 6.784853 16 C 4.718824 6.436020 1.300248 8.886052 5.988502 17 C 6.051418 8.058580 2.302734 7.749849 7.363925 18 C 5.247936 7.370240 1.381593 6.857717 6.549581 19 C 8.214389 10.353483 6.488913 1.157220 9.063314 20 C 5.621249 7.855841 2.467293 5.384141 6.838731 21 C 6.523794 8.771573 3.729669 4.825820 7.696195 22 C 7.239409 9.484526 4.874554 3.504900 8.302496 23 C 7.161428 9.367068 5.086921 2.591465 8.131492 24 C 6.346374 8.512035 4.253892 3.506460 7.319925 25 C 5.523876 7.717511 2.875535 4.827909 6.632565 26 C 4.034188 4.378973 4.429817 11.345658 4.667271 27 C 4.409669 4.486976 5.192893 11.526328 4.793385 28 C 5.493293 5.065065 6.538873 12.842699 5.642482 29 C 6.183181 5.524661 7.208200 13.923975 6.315813 30 C 5.922287 5.433317 6.683943 13.784523 6.220345 31 C 4.914859 4.879260 5.358010 12.559798 5.444274 32 H 2.098004 2.150684 6.344544 9.601205 1.080948 33 H 3.229866 2.145189 6.157201 12.251888 3.146155 34 H 3.230479 5.010915 1.933011 8.156675 4.366455 35 H 5.091317 6.136745 3.316962 10.938494 6.148907 36 H 6.924900 8.953006 3.344976 7.700962 8.221991 37 H 6.892833 9.094176 4.065638 5.629525 8.089835 38 H 8.066723 10.291157 5.831107 3.485881 9.097185 39 H 6.604323 8.657461 4.894093 3.488858 7.457402 40 H 5.119263 7.208179 2.530728 5.641237 6.206099 41 H 4.202019 4.550485 4.944994 10.729432 4.595778 42 H 7.129361 6.249643 8.280943 14.926800 7.140305 43 H 6.715158 6.103040 7.438731 14.689742 6.986904 44 H 3.263695 3.958508 4.077620 10.951287 4.120687 45 H 2.520367 4.181391 2.755511 9.195501 3.746154 46 H 5.635930 6.957620 3.005694 9.656247 6.662363 47 H 6.638057 7.923497 3.472877 10.549248 7.743677 48 H 6.092847 6.951967 4.187336 11.338514 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386878 1.551824 0.000000 14 C 4.799419 2.545197 1.563355 0.000000 15 C 5.895154 3.919048 2.562067 1.535127 0.000000 16 C 5.460378 2.976452 2.526697 1.506845 2.481720 17 C 7.236331 4.808028 4.826084 3.916754 4.665905 18 C 6.680741 4.390963 4.277089 3.673235 4.351174 19 C 10.349774 8.951846 8.927782 8.921262 9.276805 20 C 7.383737 5.363051 5.287831 4.937673 5.488924 21 C 8.362272 6.396931 6.525158 6.143796 6.775058 22 C 9.233742 7.471602 7.589840 7.341018 7.892027 23 C 9.233206 7.660996 7.624635 7.539660 7.941782 24 C 8.356084 6.823565 6.599979 6.600224 6.884415 25 C 7.388674 5.631577 5.348182 5.240418 5.573883 26 C 3.311822 2.515273 1.525467 2.537207 2.998824 27 C 3.728484 3.582607 2.535950 3.621160 3.663567 28 C 4.389188 4.717835 3.805916 4.764109 4.653953 29 C 4.697239 5.075126 4.347948 5.118543 5.094460 30 C 4.367907 4.385602 3.844191 4.417132 4.637186 31 C 3.678116 3.103678 2.557356 3.122478 3.617056 32 H 3.130481 4.461632 5.222123 6.633789 7.634834 33 H 1.080397 2.862561 3.591002 4.876490 5.919285 34 H 4.378153 2.658189 1.930825 2.489936 3.085995 35 H 4.917055 2.740300 2.164064 1.091867 2.153751 36 H 8.159764 5.769101 5.885539 4.952578 5.662560 37 H 8.604572 6.548518 6.813238 6.306120 7.047895 38 H 10.066922 8.330082 8.549202 8.270334 8.869589 39 H 8.604256 7.280172 6.942060 7.076631 7.227325 40 H 6.845758 5.148882 4.635783 4.618397 4.802807 41 H 4.015981 3.827846 2.732284 3.865172 3.817039 42 H 5.527469 6.121989 5.430737 6.168617 6.057670 43 H 5.013247 5.061997 4.689609 5.088482 5.348188 44 H 2.726005 1.089814 2.184532 2.816718 4.228149 45 H 3.299221 1.089354 2.176919 2.735598 4.181208 46 H 6.069609 4.220291 2.781829 2.168653 1.091192 47 H 6.848152 4.712035 3.512142 2.171897 1.091935 48 H 5.883315 4.245124 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027602 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933508 3.763055 2.452703 2.418695 25 C 4.160096 3.753836 2.486975 3.718177 1.398108 26 C 3.869723 6.254602 5.764201 10.295912 6.771167 27 C 4.878296 7.245448 6.566105 10.540946 7.384103 28 C 6.127901 8.532492 7.914706 11.877398 8.761550 29 C 6.575930 8.988850 8.556216 12.919436 9.553523 30 C 5.869397 8.216842 7.963502 12.729703 9.095429 31 C 4.530375 6.859197 6.612005 11.484821 7.766193 32 H 6.772544 7.962679 7.060470 8.854809 7.138061 33 H 5.741492 7.651100 7.229807 11.268246 8.081985 34 H 2.451164 4.201292 3.186763 7.100564 3.790039 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597066 2.932392 37 H 4.820889 2.742424 2.723919 4.581959 2.158009 38 H 6.859625 5.067077 4.644701 2.672083 3.401621 39 H 6.183641 5.870713 4.631879 2.673226 3.401334 40 H 3.782505 4.021670 2.686131 4.591149 2.147611 41 H 4.901217 7.149260 6.296219 9.786964 6.927979 42 H 7.639254 10.054215 9.631881 13.937843 10.623506 43 H 6.509481 8.771561 8.658745 13.616891 9.865591 44 H 3.391326 5.163536 5.013884 9.865045 6.126720 45 H 2.566221 3.952353 3.545715 8.111487 4.479883 46 H 2.769555 4.794076 4.199594 8.596550 5.102657 47 H 2.685485 4.465482 4.391180 9.443518 5.585728 48 H 3.436835 5.699231 5.407527 10.257497 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035562 9.075591 9.032095 7.931309 6.723592 27 C 8.708486 9.616662 9.375170 8.161173 7.077499 28 C 10.088615 10.998316 10.734661 9.499889 8.439016 29 C 10.842931 11.851607 11.714368 10.535088 9.393709 30 C 10.318467 11.425874 11.450529 10.366131 9.137315 31 C 8.964450 10.094437 10.178196 9.144799 7.885532 32 H 7.904166 8.342003 8.066681 7.310089 6.814929 33 H 9.087699 10.044231 10.101208 9.207119 8.159325 34 H 5.113527 6.002978 5.845743 4.732439 3.546472 35 H 6.797440 8.066002 8.394747 7.543189 6.170657 36 H 2.929049 4.246084 5.260281 5.270594 4.274715 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271282 9.065211 8.692086 7.425257 6.442476 42 H 11.919778 12.917787 12.752299 11.552666 10.432640 43 H 11.041163 12.200670 12.309060 11.271475 10.010190 44 H 7.081486 8.234141 8.545256 7.775826 6.546607 45 H 5.411421 6.506051 6.802137 6.089337 4.906443 46 H 6.455901 7.444818 7.324632 6.170883 4.939751 47 H 6.780476 7.938239 8.093202 7.130887 5.817595 48 H 7.837395 8.942062 8.944574 7.837187 6.554259 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638054 5.628070 6.451548 7.214132 7.222887 33 H 3.154561 3.663359 4.068256 4.068363 3.605788 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761199 4.036021 4.987791 5.044228 4.092299 36 H 7.308896 8.320942 9.602674 10.028796 9.212817 37 H 8.334106 9.147321 10.512993 11.153231 10.504672 38 H 10.051019 10.637728 12.021064 12.844270 12.372082 39 H 8.156066 8.202230 9.488781 10.616729 10.589006 40 H 5.909392 6.146865 7.486526 8.491066 8.327103 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735551 3.982120 4.913681 4.968186 4.034055 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319652 3.649657 4.729934 5.436234 5.220040 47 H 4.008904 4.725187 5.635943 5.959918 5.408475 48 H 2.672602 3.194836 3.928993 4.239611 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482886 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996794 4.958474 0.000000 35 H 2.825995 7.126517 4.790443 3.490806 0.000000 36 H 7.857973 8.771391 8.579793 5.241496 5.210260 37 H 9.129026 8.364828 9.264262 5.641436 6.806729 38 H 11.025355 9.094033 10.880885 7.025216 8.932638 39 H 9.443145 7.358127 9.480554 5.016906 8.082121 40 H 7.133632 6.456107 7.577584 2.763048 5.631873 41 H 3.363282 5.287741 4.219870 3.180648 4.520112 42 H 3.383830 7.994922 4.832761 6.932983 6.050649 43 H 2.132291 8.009886 4.112026 6.554897 4.560613 44 H 2.795301 5.157568 2.687353 3.642220 2.566848 45 H 4.096927 4.596033 3.788586 2.556644 3.026857 46 H 4.243602 7.405494 6.247100 2.661307 3.059937 47 H 4.431357 8.590074 6.841749 3.892248 2.515896 48 H 3.072641 7.889585 5.747150 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.708954 2.456763 0.000000 39 H 6.282183 4.950988 4.296781 0.000000 40 H 4.743686 4.291549 4.950568 2.471003 0.000000 41 H 8.225209 8.821426 10.108589 7.363636 5.465931 42 H 11.090126 12.235535 13.915600 11.593442 9.509814 43 H 9.718461 11.143402 13.114934 11.547333 9.242526 44 H 6.059221 7.091779 9.038690 8.290368 6.109015 45 H 4.860840 5.513411 7.322377 6.659566 4.598505 46 H 5.801922 6.886821 8.469237 6.397695 4.060250 47 H 5.352708 6.962128 8.866994 7.550171 5.159858 48 H 6.692483 8.111262 9.929689 8.104808 5.718801 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472552 5.967121 4.508137 0.000000 45 H 4.571880 7.185463 6.066505 1.770685 0.000000 46 H 3.490950 6.390437 6.053678 4.763556 4.408176 47 H 4.893991 6.873573 5.987124 4.914537 4.827099 48 H 3.557208 5.135109 4.549715 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724395 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778498899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 0.000015 -0.000019 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000000208 -0.000000053 2 9 0.000000297 0.000000704 0.000000360 3 9 0.000000109 0.000000627 0.000000100 4 8 0.000000034 0.000000106 -0.000000017 5 7 0.000000254 -0.000000094 0.000000415 6 7 0.000000317 -0.000000295 0.000000337 7 7 0.000000528 -0.000000130 0.000000772 8 7 -0.000000102 -0.000000069 -0.000000156 9 7 -0.000000501 -0.000001434 -0.000000714 10 6 0.000000342 -0.000000337 0.000000334 11 6 0.000000590 0.000000050 0.000000734 12 6 0.000000268 0.000000055 0.000000293 13 6 0.000000011 0.000000259 0.000000073 14 6 -0.000000027 0.000000384 -0.000000024 15 6 -0.000000193 0.000000554 -0.000000190 16 6 -0.000000100 0.000000146 -0.000000122 17 6 -0.000000113 -0.000000111 -0.000000253 18 6 -0.000000178 -0.000000242 -0.000000153 19 6 -0.000000375 -0.000001296 -0.000000577 20 6 -0.000000261 -0.000000481 -0.000000326 21 6 -0.000000300 -0.000000684 -0.000000425 22 6 -0.000000353 -0.000000924 -0.000000439 23 6 -0.000000291 -0.000001022 -0.000000538 24 6 -0.000000347 -0.000000785 -0.000000535 25 6 -0.000000316 -0.000000513 -0.000000424 26 6 0.000000106 0.000000483 0.000000163 27 6 0.000000107 0.000000435 0.000000108 28 6 0.000000092 0.000000644 0.000000261 29 6 0.000000209 0.000000886 0.000000292 30 6 0.000000263 0.000000882 0.000000421 31 6 0.000000167 0.000000726 0.000000316 32 1 0.000000412 -0.000000562 0.000000495 33 1 0.000000406 0.000000300 0.000000601 34 1 -0.000000064 -0.000000102 -0.000000062 35 1 0.000000031 0.000000526 0.000000084 36 1 -0.000000148 -0.000000172 -0.000000247 37 1 -0.000000173 -0.000000677 -0.000000273 38 1 -0.000000316 -0.000001104 -0.000000403 39 1 -0.000000394 -0.000000824 -0.000000584 40 1 -0.000000286 -0.000000384 -0.000000411 41 1 -0.000000003 0.000000287 0.000000007 42 1 0.000000246 0.000001026 0.000000369 43 1 0.000000343 0.000001051 0.000000494 44 1 0.000000255 0.000000273 0.000000408 45 1 0.000000206 -0.000000048 0.000000287 46 1 -0.000000246 0.000000382 -0.000000319 47 1 -0.000000258 0.000000599 -0.000000309 48 1 -0.000000151 0.000000696 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000053 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 142 DE= 5.14D-11 DEPred=-2.33D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00284 0.00355 0.00391 0.00535 0.00811 Eigenvalues --- 0.00880 0.01031 0.01253 0.01660 0.01702 Eigenvalues --- 0.01834 0.01953 0.02034 0.02112 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02227 0.02231 Eigenvalues --- 0.02237 0.02249 0.02262 0.02264 0.02279 Eigenvalues --- 0.02289 0.02308 0.02347 0.02378 0.02446 Eigenvalues --- 0.02523 0.02743 0.03337 0.03416 0.04418 Eigenvalues --- 0.04924 0.05081 0.05174 0.05549 0.05591 Eigenvalues --- 0.05621 0.06098 0.06635 0.07035 0.07295 Eigenvalues --- 0.07388 0.08477 0.08665 0.09588 0.12573 Eigenvalues --- 0.14985 0.15683 0.15861 0.15898 0.15975 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16049 0.16084 0.16190 0.17414 0.18114 Eigenvalues --- 0.19149 0.19233 0.20953 0.21954 0.22203 Eigenvalues --- 0.22761 0.22969 0.23243 0.23583 0.23832 Eigenvalues --- 0.24055 0.24170 0.24772 0.24878 0.25008 Eigenvalues --- 0.25064 0.25124 0.25764 0.26142 0.26693 Eigenvalues --- 0.28168 0.29305 0.29614 0.30142 0.30974 Eigenvalues --- 0.33093 0.33740 0.34340 0.34531 0.34710 Eigenvalues --- 0.34734 0.34973 0.35122 0.35469 0.35507 Eigenvalues --- 0.35536 0.35573 0.35595 0.35636 0.35650 Eigenvalues --- 0.35990 0.36072 0.36253 0.36514 0.37353 Eigenvalues --- 0.38643 0.40665 0.40749 0.42744 0.43124 Eigenvalues --- 0.43518 0.43986 0.45992 0.46155 0.46611 Eigenvalues --- 0.47288 0.47386 0.47780 0.47886 0.48188 Eigenvalues --- 0.48574 0.49463 0.50731 0.51860 0.52125 Eigenvalues --- 0.52594 0.53935 0.54368 0.56685 0.60639 Eigenvalues --- 0.65807 0.67328 1.29930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-8.04968684D-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= 2.83573154D-03 Quartic linear search produced a step of -0.86363. Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 -0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 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-3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.600107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927029 6.670898 2 9 0 -1.997752 10.815090 2.821747 3 9 0 2.359747 9.388035 -0.061910 4 8 0 1.085627 8.421237 4.461237 5 7 0 1.126772 11.192992 5.092098 6 7 0 2.133683 10.914662 5.950865 7 7 0 2.715817 12.606111 4.574888 8 7 0 -0.490483 7.381937 6.489624 9 7 0 3.766022 4.254052 11.994203 10 6 0 3.058706 11.785238 5.601488 11 6 0 1.495580 12.200636 4.282492 12 6 0 -0.102807 10.427998 5.112371 13 6 0 -0.055571 9.191728 4.175588 14 6 0 -1.349480 8.336416 4.371346 15 6 0 -1.363217 7.113830 3.443063 16 6 0 -1.475573 7.878478 5.801372 17 6 0 -2.192673 7.231323 8.033142 18 6 0 -0.873235 7.015051 7.765435 19 6 0 2.983996 4.723186 11.281808 20 6 0 0.122012 6.432873 8.683174 21 6 0 -0.114155 6.374102 10.060773 22 6 0 0.817832 5.812363 10.915237 23 6 0 2.013693 5.303854 10.399540 24 6 0 2.264839 5.364901 9.026421 25 6 0 1.323780 5.925810 8.179837 26 6 0 0.065317 9.651159 2.725982 27 6 0 1.174702 9.300934 1.960741 28 6 0 1.276532 9.742004 0.653133 29 6 0 0.310464 10.530597 0.055140 30 6 0 -0.801520 10.887477 0.807236 31 6 0 -0.900502 10.445488 2.113006 32 1 0 4.012341 11.835307 6.107967 33 1 0 0.851202 12.602856 3.514212 34 1 0 0.925573 7.985651 5.320498 35 1 0 -2.207845 8.969395 4.137417 36 1 0 -2.742830 7.006221 8.933930 37 1 0 -1.027339 6.785480 10.475285 38 1 0 0.628395 5.772770 11.981486 39 1 0 3.192723 4.971093 8.628299 40 1 0 1.513372 5.968242 7.114585 41 1 0 1.952446 8.686508 2.392895 42 1 0 0.429445 10.854603 -0.971499 43 1 0 -1.592423 11.502715 0.395397 44 1 0 -0.928568 11.082705 4.834571 45 1 0 -0.245200 10.104492 6.142788 46 1 0 -0.478092 6.499644 3.616359 47 1 0 -2.251515 6.506137 3.627337 48 1 0 -1.372644 7.422597 2.396462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476897 3.880716 5.598384 2.842940 0.000000 6 N 5.963128 5.183633 6.207670 3.087812 1.352338 7 N 7.660948 5.338445 5.655325 4.492617 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369523 9 N 9.342946 12.665001 13.178970 9.016402 10.136744 10 C 7.242496 5.851146 6.189443 4.063214 2.083890 11 C 6.630849 4.031982 5.247032 3.805768 1.344183 12 C 4.116098 2.997934 5.823992 2.421454 1.448273 13 C 4.044522 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994217 5.875205 2.438242 3.848550 15 C 3.699062 3.806310 5.596187 2.956827 5.055584 16 C 1.735330 4.215984 7.167044 2.941138 4.273321 17 C 1.718774 6.327718 9.534454 4.992159 5.946704 18 C 2.540405 6.335999 8.794917 4.090504 5.348079 19 C 8.188604 11.554295 12.281305 7.987463 9.144407 20 C 3.985330 7.619288 9.498260 4.765175 6.046826 21 C 4.700654 8.699069 10.847704 6.081532 7.032022 22 C 6.073185 9.922669 11.647347 6.966495 7.934454 23 C 6.759169 10.192564 11.235757 6.770733 7.977313 24 C 6.291674 9.293666 9.939436 5.618953 7.123254 25 C 4.977412 7.977892 8.999257 4.484624 6.108695 26 C 5.271427 2.370688 3.620220 2.358994 3.017026 27 C 6.426982 3.619180 2.345856 2.652222 3.658904 28 C 7.589226 4.071283 1.345338 4.035162 4.672495 29 C 7.832707 3.614266 2.349193 4.946107 5.145491 30 C 6.919360 2.344028 3.605184 4.795351 4.708683 31 C 5.605979 1.357526 4.059273 3.681915 3.680163 32 H 8.027213 6.925409 6.840146 4.788867 3.125870 33 H 6.817603 3.433970 5.039785 4.293920 2.133864 34 H 4.129600 4.774443 5.744028 0.976566 3.221753 35 H 2.845341 2.276338 6.218722 3.354444 4.120131 36 H 2.454349 7.240262 10.612939 6.055108 6.874776 37 H 4.424470 8.703798 11.370054 6.580965 7.283204 38 H 6.770438 10.780652 12.692956 7.986087 8.780140 39 H 7.115401 9.737010 9.783811 5.805837 7.448818 40 H 4.918650 7.365350 7.994587 3.638736 5.615864 41 H 6.570627 4.507643 2.585363 2.258271 3.774904 42 H 8.864408 4.503506 2.589255 5.988862 6.112936 43 H 7.354132 2.554271 4.505625 5.761816 5.435895 44 H 4.186242 2.294826 6.136811 3.358537 2.074346 45 H 3.532779 3.821740 6.767374 2.726181 2.042325 46 H 4.196420 4.643689 5.470448 2.617548 5.175028 47 H 3.436259 4.390951 6.571120 3.936942 5.960282 48 H 4.593231 3.475721 4.882344 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433583 6.421726 0.000000 9 N 9.140579 11.220786 7.629017 0.000000 10 C 1.317434 1.358423 5.724909 9.903830 0.000000 11 C 2.200994 1.318668 5.660012 11.303698 2.087024 12 C 2.437582 3.602458 3.365354 10.022228 3.475126 13 C 3.303475 4.415659 2.969722 10.005796 4.296301 14 C 4.612447 5.899014 2.477097 10.046990 5.730595 15 C 5.741403 6.934313 3.180421 10.373495 6.784854 16 C 4.718844 6.436033 1.300248 8.886053 5.988523 17 C 6.051464 8.058607 2.302734 7.749851 7.363970 18 C 5.247970 7.370267 1.381593 6.857718 6.549618 19 C 8.214399 10.353511 6.488913 1.157220 9.063343 20 C 5.621278 7.855870 2.467293 5.384142 6.838769 21 C 6.523864 8.771636 3.729673 4.825820 7.696275 22 C 7.239468 9.484586 4.874557 3.504900 8.302570 23 C 7.161443 9.367097 5.086922 2.591465 8.131524 24 C 6.346345 8.512030 4.253890 3.506460 7.319912 25 C 5.523849 7.717502 2.875531 4.827909 6.632552 26 C 4.034161 4.378966 4.429817 11.345655 4.667248 27 C 4.409632 4.486980 5.192895 11.526331 4.793357 28 C 5.493251 5.065058 6.538875 12.842704 5.642443 29 C 6.183139 5.524636 7.208201 13.923976 6.315768 30 C 5.922253 5.433283 6.683942 13.784520 6.220302 31 C 4.914832 4.879233 5.358007 12.559792 5.444241 32 H 2.098004 2.150684 6.344572 9.601243 1.080948 33 H 3.229866 2.145189 6.157205 12.251895 3.146155 34 H 3.230480 5.010944 1.933013 8.156673 4.366471 35 H 5.091319 6.136736 3.316961 10.938493 6.148905 36 H 6.924952 8.953035 3.344976 7.700965 8.222042 37 H 6.892937 9.094264 4.065646 5.629524 8.089947 38 H 8.066804 10.291237 5.831112 3.485881 9.097283 39 H 6.604259 8.657429 4.894089 3.488858 7.457353 40 H 5.119189 7.208136 2.530720 5.641236 6.206042 41 H 4.201984 4.550507 4.944997 10.729438 4.595759 42 H 7.129317 6.249615 8.280944 14.926803 7.140255 43 H 6.715125 6.102996 7.438729 14.689737 6.986859 44 H 3.263700 3.958503 4.077597 10.951256 4.120688 45 H 2.520376 4.181391 2.755497 9.195466 3.746159 46 H 5.635928 6.957641 3.005702 9.656265 6.662370 47 H 6.638060 7.923504 3.472887 10.549269 7.743682 48 H 6.092834 6.951968 4.187342 11.338527 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895164 3.919047 2.562068 1.535127 0.000000 16 C 5.460384 2.976451 2.526698 1.506845 2.481720 17 C 7.236343 4.808033 4.826087 3.916754 4.665901 18 C 6.680753 4.390958 4.277090 3.673235 4.351177 19 C 10.349786 8.951826 8.927777 8.921263 9.276818 20 C 7.383751 5.363040 5.287830 4.937674 5.488931 21 C 8.362312 6.396943 6.525170 6.143800 6.775059 22 C 9.233779 7.471607 7.589849 7.341022 7.892032 23 C 9.233218 7.660978 7.624631 7.539662 7.941795 24 C 8.356070 6.823525 6.599961 6.600222 6.884434 25 C 7.388657 5.631536 5.348162 5.240415 5.573901 26 C 3.311829 2.515272 1.525466 2.537207 2.998825 27 C 3.728507 3.582607 2.535950 3.621160 3.663568 28 C 4.389203 4.717835 3.805916 4.764108 4.653954 29 C 4.697237 5.075126 4.347948 5.118543 5.094461 30 C 4.367889 4.385602 3.844190 4.417131 4.637187 31 C 3.678101 3.103677 2.557356 3.122477 3.617058 32 H 3.130481 4.461633 5.222117 6.633793 7.634833 33 H 1.080397 2.862560 3.591023 4.876493 5.919300 34 H 4.378181 2.658184 1.930825 2.489938 3.085999 35 H 4.917044 2.740300 2.164064 1.091867 2.153751 36 H 8.159775 5.769107 5.885543 4.952577 5.662555 37 H 8.604634 6.548553 6.813262 6.306129 7.047892 38 H 10.066975 8.330099 8.549218 8.270339 8.869590 39 H 8.604221 7.280115 6.942032 7.076628 7.227349 40 H 6.845714 5.148817 4.635746 4.618391 4.802833 41 H 4.016018 3.827846 2.732285 3.865172 3.817040 42 H 5.527465 6.121989 5.430737 6.168616 6.057671 43 H 5.013219 5.061997 4.689608 5.088481 5.348189 44 H 2.725996 1.089814 2.184531 2.816708 4.228142 45 H 3.299218 1.089354 2.176918 2.735605 4.181213 46 H 6.069631 4.220291 2.781830 2.168653 1.091192 47 H 6.848158 4.712034 3.512143 2.171897 1.091935 48 H 5.883321 4.245124 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541632 4.933512 3.763056 2.452703 2.418696 25 C 4.160094 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295910 6.771167 27 C 4.878297 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532493 7.914709 11.877403 8.761553 29 C 6.575929 8.988850 8.556218 12.919438 9.553524 30 C 5.869397 8.216842 7.963502 12.729700 9.095427 31 C 4.530375 6.859197 6.612004 11.484816 7.766191 32 H 6.772569 7.962736 7.060518 8.854851 7.138112 33 H 5.741491 7.651096 7.229809 11.268254 8.081990 34 H 2.451168 4.201298 3.186768 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820895 2.742415 2.723920 4.581958 2.158009 38 H 6.859628 5.067072 4.644701 2.672083 3.401621 39 H 6.183638 5.870718 4.631880 2.673226 3.401334 40 H 3.782502 4.021677 2.686132 4.591149 2.147611 41 H 4.901219 7.149264 6.296224 9.786971 6.927985 42 H 7.639254 10.054215 9.631882 13.937846 10.623508 43 H 6.509479 8.771560 8.658743 13.616886 9.865589 44 H 3.391311 5.163523 5.013864 9.865014 6.126696 45 H 2.566227 3.952365 3.545709 8.111454 4.479865 46 H 2.769555 4.794071 4.199597 8.596567 5.102666 47 H 2.685486 4.465476 4.391185 9.443538 5.585739 48 H 3.436835 5.699228 5.407529 10.257510 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075600 9.032094 7.931295 6.723577 27 C 8.708501 9.616677 9.375173 8.161163 7.077488 28 C 10.088630 10.998330 10.734665 9.499881 8.439007 29 C 10.842944 11.851618 11.714369 10.535079 9.393699 30 C 10.318476 11.425881 11.450527 10.366118 9.137302 31 C 8.964459 10.094444 10.178192 9.144784 7.885516 32 H 7.904264 8.342097 8.066726 7.310082 6.814922 33 H 9.087724 10.044255 10.101215 9.207106 8.159309 34 H 5.113543 6.002990 5.845743 4.732423 3.546454 35 H 6.797443 8.066004 8.394746 7.543185 6.170652 36 H 2.929041 4.246079 5.260283 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140991 1.082824 41 H 8.271300 9.065229 8.692092 7.425250 6.442467 42 H 11.919790 12.917799 12.752301 11.552658 10.432631 43 H 11.041170 12.200675 12.309055 11.271461 10.010176 44 H 7.081482 8.234131 8.545227 7.775779 6.546560 45 H 5.411431 6.506049 6.802107 6.089282 4.906389 46 H 6.455903 7.444824 7.324647 6.170907 4.939774 47 H 6.780474 7.938242 8.093220 7.130917 5.817626 48 H 7.837397 8.942067 8.944586 7.837203 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638025 5.628030 6.451494 7.214074 7.222837 33 H 3.154590 3.663415 4.068311 4.068395 3.605792 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987789 5.044226 4.092297 36 H 7.308898 8.320944 9.602675 10.028796 9.212816 37 H 8.334129 9.147346 10.513017 11.153253 10.504692 38 H 10.051035 10.637749 12.021085 12.844288 12.372096 39 H 8.156042 8.202210 9.488764 10.616711 10.588984 40 H 5.909363 6.146839 7.486503 8.491044 8.327079 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968197 4.034065 45 H 3.460707 4.489025 5.708186 6.127789 5.421317 46 H 3.319655 3.649660 4.729938 5.436238 5.220043 47 H 4.008904 4.725187 5.635942 5.959917 5.408475 48 H 2.672602 3.194835 3.928992 4.239612 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482850 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996809 4.958506 0.000000 35 H 2.825993 7.126516 4.790427 3.490808 0.000000 36 H 7.857973 8.771458 8.579785 5.241503 5.210259 37 H 9.129045 8.364962 9.264303 5.641463 6.806736 38 H 11.025368 9.094156 10.880921 7.025235 8.932642 39 H 9.443121 7.358076 9.480527 5.016879 8.082114 40 H 7.133605 6.456050 7.577549 2.763004 5.631865 41 H 3.363282 5.287708 4.219937 3.180649 4.520111 42 H 3.383830 7.994858 4.832791 6.932983 6.050647 43 H 2.132291 8.009835 4.112010 6.554897 4.560611 44 H 2.795308 5.157570 2.687338 3.642212 2.566837 45 H 4.096931 4.596040 3.788579 2.556631 3.026869 46 H 4.243605 7.405498 6.247131 2.661312 3.059937 47 H 4.431357 8.590079 6.841756 3.892254 2.515895 48 H 3.072643 7.889571 5.747167 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821455 10.108613 7.363617 5.465905 42 H 11.090126 12.235557 13.915618 11.593425 9.509794 43 H 9.718459 11.143419 13.114945 11.547311 9.242502 44 H 6.059209 7.091795 9.038692 8.290308 6.108950 45 H 4.860855 5.513448 7.322389 6.659494 4.598427 46 H 5.801915 6.886817 8.469240 6.397726 4.060284 47 H 5.352700 6.962114 8.866990 7.550211 5.159903 48 H 6.692478 8.111260 9.929692 8.104828 5.718822 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967133 4.508146 0.000000 45 H 4.571874 7.185464 6.066511 1.770685 0.000000 46 H 3.490954 6.390441 6.053681 4.763551 4.408176 47 H 4.893992 6.873573 5.987123 4.914527 4.827106 48 H 3.557206 5.135110 4.549717 4.420177 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777042749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000002 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000010 -0.000011 0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000257 -0.000000089 2 9 0.000000205 0.000000733 0.000000394 3 9 0.000000027 0.000000651 0.000000166 4 8 -0.000000018 0.000000210 -0.000000037 5 7 0.000000305 -0.000000234 0.000000632 6 7 0.000000140 -0.000000190 0.000000203 7 7 0.000000702 -0.000000047 0.000000714 8 7 -0.000000134 -0.000000078 -0.000000153 9 7 -0.000000448 -0.000001476 -0.000000663 10 6 0.000000442 -0.000000332 0.000000552 11 6 0.000000338 -0.000000117 0.000000512 12 6 0.000000294 0.000000292 0.000000321 13 6 0.000000101 0.000000180 0.000000137 14 6 -0.000000047 0.000000455 -0.000000013 15 6 -0.000000170 0.000000474 -0.000000235 16 6 -0.000000122 0.000000134 -0.000000101 17 6 -0.000000077 -0.000000210 -0.000000203 18 6 -0.000000180 -0.000000191 -0.000000203 19 6 -0.000000405 -0.000001272 -0.000000628 20 6 -0.000000247 -0.000000494 -0.000000369 21 6 -0.000000210 -0.000000631 -0.000000314 22 6 -0.000000409 -0.000000893 -0.000000383 23 6 -0.000000336 -0.000001004 -0.000000525 24 6 -0.000000331 -0.000000811 -0.000000605 25 6 -0.000000355 -0.000000599 -0.000000441 26 6 0.000000113 0.000000453 0.000000149 27 6 -0.000000008 0.000000483 0.000000186 28 6 0.000000220 0.000000654 0.000000064 29 6 0.000000186 0.000000856 0.000000376 30 6 0.000000218 0.000000903 0.000000401 31 6 0.000000303 0.000000663 0.000000239 32 1 0.000000392 -0.000000561 0.000000496 33 1 0.000000462 0.000000272 0.000000600 34 1 -0.000000086 -0.000000076 -0.000000112 35 1 0.000000055 0.000000465 0.000000098 36 1 -0.000000176 -0.000000175 -0.000000230 37 1 -0.000000167 -0.000000638 -0.000000281 38 1 -0.000000288 -0.000001075 -0.000000441 39 1 -0.000000409 -0.000000857 -0.000000583 40 1 -0.000000298 -0.000000411 -0.000000393 41 1 0.000000009 0.000000279 0.000000026 42 1 0.000000258 0.000001022 0.000000359 43 1 0.000000340 0.000001046 0.000000491 44 1 0.000000350 0.000000251 0.000000473 45 1 0.000000174 -0.000000092 0.000000189 46 1 -0.000000252 0.000000400 -0.000000317 47 1 -0.000000242 0.000000623 -0.000000305 48 1 -0.000000160 0.000000709 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000035 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 143 DE= -5.59D-11 DEPred=-2.60D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00264 0.00284 0.00379 0.00507 0.00804 Eigenvalues --- 0.00882 0.01023 0.01253 0.01658 0.01694 Eigenvalues --- 0.01834 0.01945 0.02021 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02210 0.02228 0.02231 Eigenvalues --- 0.02237 0.02249 0.02261 0.02264 0.02279 Eigenvalues --- 0.02288 0.02308 0.02344 0.02363 0.02441 Eigenvalues --- 0.02523 0.02744 0.03335 0.03419 0.04415 Eigenvalues --- 0.04924 0.05053 0.05176 0.05549 0.05591 Eigenvalues --- 0.05622 0.06092 0.06631 0.07023 0.07296 Eigenvalues --- 0.07368 0.08476 0.08663 0.09587 0.12571 Eigenvalues --- 0.14987 0.15684 0.15860 0.15898 0.15975 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16048 0.16084 0.16192 0.17407 0.18087 Eigenvalues --- 0.19150 0.19225 0.20962 0.21953 0.22203 Eigenvalues --- 0.22758 0.22969 0.23236 0.23580 0.23823 Eigenvalues --- 0.24039 0.24170 0.24772 0.24883 0.25009 Eigenvalues --- 0.25064 0.25125 0.25766 0.26150 0.26704 Eigenvalues --- 0.28175 0.29301 0.29615 0.30142 0.30971 Eigenvalues --- 0.33091 0.33741 0.34333 0.34531 0.34710 Eigenvalues --- 0.34734 0.34972 0.35123 0.35469 0.35510 Eigenvalues --- 0.35537 0.35574 0.35596 0.35636 0.35652 Eigenvalues --- 0.35991 0.36069 0.36253 0.36512 0.37401 Eigenvalues --- 0.38636 0.40666 0.40765 0.42747 0.43144 Eigenvalues --- 0.43520 0.43991 0.45993 0.46155 0.46623 Eigenvalues --- 0.47287 0.47382 0.47782 0.47892 0.48191 Eigenvalues --- 0.48576 0.49460 0.50733 0.51851 0.52135 Eigenvalues --- 0.52602 0.53930 0.54407 0.56729 0.60646 Eigenvalues --- 0.65808 0.67339 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.94543020D-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= 2.64085328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 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D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.202557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927033 6.670898 2 9 0 -1.997764 10.815081 2.821737 3 9 0 2.359752 9.388048 -0.061907 4 8 0 1.085626 8.421250 4.461239 5 7 0 1.126762 11.192990 5.092111 6 7 0 2.133649 10.914667 5.950907 7 7 0 2.715830 12.606088 4.574916 8 7 0 -0.490483 7.381934 6.489617 9 7 0 3.766030 4.254053 11.994193 10 6 0 3.058687 11.785230 5.601538 11 6 0 1.495597 12.200617 4.282496 12 6 0 -0.102823 10.428004 5.112366 13 6 0 -0.055577 9.191732 4.175585 14 6 0 -1.349482 8.336413 4.371341 15 6 0 -1.363209 7.113825 3.443060 16 6 0 -1.475573 7.878475 5.801368 17 6 0 -2.192668 7.231328 8.033142 18 6 0 -0.873232 7.015053 7.765431 19 6 0 2.984003 4.723188 11.281799 20 6 0 0.122017 6.432876 8.683169 21 6 0 -0.114132 6.374140 10.060772 22 6 0 0.817856 5.812400 10.915236 23 6 0 2.013699 5.303856 10.399532 24 6 0 2.264826 5.364868 9.026409 25 6 0 1.323767 5.925778 8.179826 26 6 0 0.065312 9.651161 2.725979 27 6 0 1.174701 9.300942 1.960742 28 6 0 1.276534 9.742012 0.653133 29 6 0 0.310463 10.530599 0.055136 30 6 0 -0.801525 10.887473 0.807229 31 6 0 -0.900510 10.445485 2.112999 32 1 0 4.012310 11.835300 6.108040 33 1 0 0.851242 12.602828 3.514193 34 1 0 0.925570 7.985659 5.320497 35 1 0 -2.207850 8.969386 4.137410 36 1 0 -2.742823 7.006230 8.933932 37 1 0 -1.027301 6.785546 10.475288 38 1 0 0.628434 5.772835 11.981488 39 1 0 3.192697 4.971032 8.628281 40 1 0 1.513345 5.968184 7.114570 41 1 0 1.952448 8.686521 2.392898 42 1 0 0.429445 10.854605 -0.971502 43 1 0 -1.592431 11.502707 0.395386 44 1 0 -0.928577 11.082714 4.834553 45 1 0 -0.245232 10.104500 6.142781 46 1 0 -0.478080 6.499646 3.616356 47 1 0 -2.251503 6.506126 3.627334 48 1 0 -1.372638 7.422592 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650603 4.233874 4.797598 0.000000 5 N 5.476880 3.880731 5.598391 2.842928 0.000000 6 N 5.963093 5.183647 6.207707 3.087814 1.352338 7 N 7.660932 5.338475 5.655324 4.492589 2.188487 8 N 2.551573 5.245164 7.420971 2.771031 4.369515 9 N 9.342946 12.665005 13.178963 9.016401 10.136731 10 C 7.242465 5.851169 6.189475 4.063202 2.083890 11 C 6.630843 4.032009 5.247013 3.805738 1.344183 12 C 4.116089 2.997935 5.823992 2.421453 1.448272 13 C 4.044518 2.870585 4.881465 1.406266 2.498596 14 C 2.846560 2.994217 5.875205 2.438243 3.848549 15 C 3.699069 3.806310 5.596188 2.956829 5.055582 16 C 1.735330 4.215986 7.167044 2.941137 4.273313 17 C 1.718774 6.327718 9.534453 4.992155 5.946684 18 C 2.540405 6.336001 8.794914 4.090501 5.348063 19 C 8.188604 11.554299 12.281298 7.987461 9.144394 20 C 3.985330 7.619290 9.498255 4.765172 6.046809 21 C 4.700655 8.699061 10.847690 6.081517 7.031979 22 C 6.073186 9.922664 11.647332 6.966481 7.934416 23 C 6.759169 10.192567 11.235750 6.770730 7.977298 24 C 6.291673 9.293678 9.939440 5.618964 7.123265 25 C 4.977410 7.977905 8.999263 4.484638 6.108709 26 C 5.271426 2.370688 3.620220 2.358994 3.017034 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672504 29 C 7.832708 3.614266 2.349193 4.946107 5.145505 30 C 6.919360 2.344028 3.605184 4.795351 4.708699 31 C 5.605978 1.357526 4.059273 3.681915 3.680177 32 H 8.027174 6.925433 6.840193 4.788860 3.125870 33 H 6.817612 3.434002 5.039732 4.293883 2.133864 34 H 4.129595 4.774444 5.744027 0.976566 3.221741 35 H 2.845340 2.276340 6.218724 3.354445 4.120134 36 H 2.454349 7.240262 10.612937 6.055103 6.874754 37 H 4.424472 8.703781 11.370032 6.580940 7.283142 38 H 6.770439 10.780641 12.692935 7.986067 8.780088 39 H 7.115398 9.737030 9.783823 5.805858 7.448849 40 H 4.918647 7.365373 7.994604 3.638769 5.615905 41 H 6.570626 4.507643 2.585363 2.258271 3.774903 42 H 8.864410 4.503506 2.589255 5.988862 6.112950 43 H 7.354133 2.554271 4.505625 5.761816 5.435913 44 H 4.186248 2.294825 6.136801 3.358536 2.074347 45 H 3.532756 3.821732 6.767378 2.726187 2.042324 46 H 4.196428 4.643688 5.470446 2.617549 5.175022 47 H 3.436270 4.390952 6.571122 3.936943 5.960280 48 H 4.593237 3.475719 4.882347 3.362097 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421706 0.000000 9 N 9.140555 11.220743 7.629016 0.000000 10 C 1.317434 1.358423 5.724885 9.903786 0.000000 11 C 2.200994 1.318668 5.660001 11.303672 2.087024 12 C 2.437580 3.602458 3.365360 10.022237 3.475125 13 C 3.303481 4.415653 2.969723 10.005797 4.296302 14 C 4.612442 5.899011 2.477096 10.046989 5.730591 15 C 5.741403 6.934306 3.180416 10.373489 6.784852 16 C 4.718825 6.436021 1.300248 8.886052 5.988504 17 C 6.051422 8.058581 2.302734 7.749850 7.363929 18 C 5.247935 7.370239 1.381593 6.857718 6.549580 19 C 8.214373 10.353469 6.488913 1.157220 9.063298 20 C 5.621243 7.855836 2.467293 5.384142 6.838726 21 C 6.523795 8.771572 3.729669 4.825820 7.696197 22 C 7.239406 9.484522 4.874554 3.504900 8.302493 23 C 7.161415 9.367056 5.086922 2.591465 8.131479 24 C 6.346353 8.512019 4.253892 3.506460 7.319904 25 C 5.523858 7.717497 2.875534 4.827909 6.632548 26 C 4.034182 4.378973 4.429817 11.345655 4.667267 27 C 4.409661 4.486978 5.192894 11.526327 4.793380 28 C 5.493285 5.065065 6.538873 12.842699 5.642475 29 C 6.183173 5.524658 7.208200 13.923973 6.315806 30 C 5.922281 5.433313 6.683943 13.784520 6.220338 31 C 4.914854 4.879258 5.358009 12.559794 5.444269 32 H 2.098004 2.150684 6.344542 9.601185 1.080948 33 H 3.229866 2.145189 6.157200 12.251874 3.146155 34 H 3.230474 5.010917 1.933011 8.156672 4.366453 35 H 5.091317 6.136745 3.316961 10.938494 6.148907 36 H 6.924904 8.953006 3.344975 7.700963 8.221995 37 H 6.892842 9.094181 4.065639 5.629525 8.089844 38 H 8.066723 10.291156 5.831108 3.485881 9.097186 39 H 6.604295 8.657439 4.894093 3.488858 7.457373 40 H 5.119237 7.208161 2.530727 5.641237 6.206075 41 H 4.202011 4.550489 4.944995 10.729432 4.595773 42 H 7.129353 6.249640 8.280943 14.926799 7.140297 43 H 6.715153 6.103035 7.438730 14.689738 6.986897 44 H 3.263696 3.958508 4.077614 10.951273 4.120688 45 H 2.520369 4.181391 2.755505 9.195486 3.746155 46 H 5.635927 6.957624 3.005697 9.656257 6.662362 47 H 6.638056 7.923499 3.472880 10.549259 7.743677 48 H 6.092844 6.951969 4.187338 11.338521 6.995840 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386880 1.551824 0.000000 14 C 4.799421 2.545197 1.563355 0.000000 15 C 5.895157 3.919048 2.562068 1.535127 0.000000 16 C 5.460378 2.976452 2.526697 1.506845 2.481720 17 C 7.236330 4.808027 4.826084 3.916754 4.665905 18 C 6.680738 4.390959 4.277088 3.673235 4.351176 19 C 10.349761 8.951834 8.927778 8.921262 9.276812 20 C 7.383731 5.363044 5.287829 4.937674 5.488928 21 C 8.362269 6.396927 6.525157 6.143796 6.775060 22 C 9.233736 7.471596 7.589839 7.341018 7.892032 23 C 9.233194 7.660985 7.624631 7.539661 7.941789 24 C 8.356069 6.823551 6.599974 6.600224 6.884423 25 C 7.388661 5.631564 5.348176 5.240418 5.573890 26 C 3.311825 2.515272 1.525467 2.537207 2.998825 27 C 3.728489 3.582606 2.535950 3.621161 3.663568 28 C 4.389192 4.717835 3.805916 4.764109 4.653955 29 C 4.697241 5.075125 4.347948 5.118544 5.094462 30 C 4.367906 4.385601 3.844191 4.417132 4.637188 31 C 3.678115 3.103677 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222120 6.633788 7.634831 33 H 1.080397 2.862561 3.591007 4.876493 5.919290 34 H 4.378156 2.658187 1.930825 2.489937 3.085996 35 H 4.917054 2.740300 2.164064 1.091867 2.153751 36 H 8.159762 5.769099 5.885539 4.952577 5.662560 37 H 8.604574 6.548519 6.813240 6.306121 7.047896 38 H 10.066918 8.330077 8.549202 8.270334 8.869592 39 H 8.604237 7.280155 6.942053 7.076632 7.227334 40 H 6.845742 5.148865 4.635775 4.618397 4.802816 41 H 4.015988 3.827846 2.732284 3.865172 3.817040 42 H 5.527470 6.121989 5.430737 6.168618 6.057673 43 H 5.013244 5.061997 4.689609 5.088483 5.348190 44 H 2.726003 1.089814 2.184532 2.816717 4.228148 45 H 3.299220 1.089354 2.176918 2.735599 4.181208 46 H 6.069614 4.220291 2.781829 2.168653 1.091192 47 H 6.848154 4.712034 3.512143 2.171897 1.091935 48 H 5.883318 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716853 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869723 6.254602 5.764201 10.295909 6.771166 27 C 4.878296 7.245449 6.566105 10.540945 7.384103 28 C 6.127902 8.532492 7.914707 11.877398 8.761550 29 C 6.575930 8.988850 8.556217 12.919435 9.553522 30 C 5.869398 8.216842 7.963502 12.729700 9.095427 31 C 4.530376 6.859197 6.612004 11.484817 7.766192 32 H 6.772545 7.962683 7.060471 8.854792 7.138057 33 H 5.741493 7.651098 7.229804 11.268234 8.081979 34 H 2.451166 4.201293 3.186764 7.100562 3.790039 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820890 2.742422 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644700 2.672084 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782505 4.021671 2.686131 4.591149 2.147611 41 H 4.901218 7.149261 6.296220 9.786965 6.927980 42 H 7.639255 10.054215 9.631881 13.937842 10.623506 43 H 6.509481 8.771560 8.658744 13.616887 9.865589 44 H 3.391324 5.163533 5.013878 9.865031 6.126711 45 H 2.566221 3.952352 3.545710 8.111472 4.479873 46 H 2.769555 4.794076 4.199596 8.596560 5.102662 47 H 2.685485 4.465482 4.391183 9.443528 5.585734 48 H 3.436835 5.699231 5.407529 10.257504 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035562 9.075590 9.032093 7.931305 6.723588 27 C 8.708487 9.616664 9.375170 8.161170 7.077497 28 C 10.088617 10.998317 10.734661 9.499887 8.439015 29 C 10.842932 11.851607 11.714367 10.535086 9.393708 30 C 10.318466 11.425872 11.450527 10.366128 9.137312 31 C 8.964449 10.094436 10.178193 9.144794 7.885528 32 H 7.904169 8.342002 8.066667 7.310067 6.814911 33 H 9.087695 10.044225 10.101198 9.207107 8.159314 34 H 5.113529 6.002978 5.845741 4.732434 3.546467 35 H 6.797439 8.066001 8.394746 7.543188 6.170656 36 H 2.929048 4.246083 5.260282 5.270595 4.274717 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271285 9.065214 8.692087 7.425256 6.442475 42 H 11.919779 12.917787 12.752298 11.552665 10.432639 43 H 11.041161 12.200668 12.309056 11.271471 10.010187 44 H 7.081480 8.234132 8.545243 7.775811 6.546594 45 H 5.411416 6.506043 6.802123 6.089319 4.906427 46 H 6.455904 7.444823 7.324640 6.170893 4.939760 47 H 6.780479 7.938244 8.093211 7.130898 5.817606 48 H 7.837397 8.942066 8.944580 7.837194 6.554265 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638049 5.628062 6.451538 7.214122 7.222879 33 H 3.154568 3.663371 4.068268 4.068371 3.605792 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036021 4.987791 5.044229 4.092299 36 H 7.308896 8.320942 9.602674 10.028796 9.212816 37 H 8.334108 9.147324 10.512996 11.153233 10.504673 38 H 10.051019 10.637731 12.021066 12.844271 12.372081 39 H 8.156060 8.202226 9.488778 10.616726 10.589001 40 H 5.909387 6.146861 7.486523 8.491064 8.327099 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735552 3.982120 4.913682 4.968186 4.034055 45 H 3.460707 4.489028 5.708188 6.127787 5.421313 46 H 3.319653 3.649658 4.729936 5.436237 5.220042 47 H 4.008905 4.725187 5.635944 5.959920 5.408477 48 H 2.672603 3.194837 3.928995 4.239614 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482880 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996792 4.958479 0.000000 35 H 2.825995 7.126516 4.790443 3.490807 0.000000 36 H 7.857972 8.771397 8.579789 5.241498 5.210259 37 H 9.129026 8.364840 9.264261 5.641440 6.806729 38 H 11.025353 9.094037 10.880880 7.025218 8.932637 39 H 9.443139 7.358095 9.480539 5.016899 8.082120 40 H 7.133627 6.456081 7.577572 2.763038 5.631872 41 H 3.363282 5.287733 4.219883 3.180648 4.520112 42 H 3.383830 7.994911 4.832769 6.932983 6.050649 43 H 2.132291 8.009878 4.112026 6.554897 4.560613 44 H 2.795301 5.157569 2.687350 3.642218 2.566847 45 H 4.096927 4.596035 3.788585 2.556641 3.026858 46 H 4.243604 7.405491 6.247108 2.661308 3.059937 47 H 4.431359 8.590073 6.841754 3.892250 2.515896 48 H 3.072643 7.889581 5.747157 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.708953 2.456762 0.000000 39 H 6.282185 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821431 10.108593 7.363632 5.465927 42 H 11.090126 12.235537 13.915601 11.593439 9.509812 43 H 9.718460 11.143402 13.114932 11.547328 9.242522 44 H 6.059217 7.091776 9.038682 8.290351 6.109000 45 H 4.860839 5.513411 7.322371 6.659546 4.598486 46 H 5.801922 6.886823 8.469242 6.397707 4.060262 47 H 5.352708 6.962128 8.866998 7.550185 5.159872 48 H 6.692483 8.111262 9.929692 8.104816 5.718809 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472552 5.967121 4.508137 0.000000 45 H 4.571880 7.185463 6.066505 1.770685 0.000000 46 H 3.490951 6.390439 6.053680 4.763555 4.408175 47 H 4.893992 6.873576 5.987126 4.914536 4.827100 48 H 3.557208 5.135112 4.549718 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781173978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000015 0.000008 -0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000178 0.000000008 2 9 0.000000282 0.000000713 0.000000391 3 9 0.000000055 0.000000629 0.000000132 4 8 0.000000032 0.000000078 -0.000000125 5 7 0.000000213 0.000000111 0.000000223 6 7 0.000000715 -0.000000742 0.000000775 7 7 -0.000000053 -0.000000550 0.000000805 8 7 0.000000096 -0.000000126 -0.000000014 9 7 -0.000000503 -0.000001450 -0.000000713 10 6 0.000000278 -0.000000012 0.000000025 11 6 0.000001103 0.000000751 0.000000548 12 6 0.000000009 -0.000000065 0.000000272 13 6 0.000000071 0.000000116 0.000000104 14 6 0.000000014 0.000000349 -0.000000112 15 6 -0.000000156 0.000000554 -0.000000236 16 6 -0.000000164 0.000000279 -0.000000128 17 6 -0.000000099 -0.000000108 -0.000000244 18 6 -0.000000262 -0.000000230 -0.000000178 19 6 -0.000000423 -0.000001250 -0.000000621 20 6 -0.000000252 -0.000000488 -0.000000367 21 6 -0.000000284 -0.000000727 -0.000000416 22 6 -0.000000330 -0.000000997 -0.000000458 23 6 -0.000000311 -0.000001015 -0.000000563 24 6 -0.000000309 -0.000000747 -0.000000441 25 6 -0.000000345 -0.000000463 -0.000000388 26 6 0.000000123 0.000000486 0.000000173 27 6 0.000000155 0.000000423 0.000000029 28 6 0.000000073 0.000000660 0.000000220 29 6 0.000000237 0.000000856 0.000000360 30 6 0.000000305 0.000000881 0.000000389 31 6 0.000000094 0.000000755 0.000000273 32 1 0.000000372 -0.000000629 0.000000521 33 1 0.000000426 0.000000214 0.000000770 34 1 -0.000000126 -0.000000078 -0.000000038 35 1 0.000000018 0.000000547 0.000000076 36 1 -0.000000151 -0.000000193 -0.000000281 37 1 -0.000000206 -0.000000722 -0.000000273 38 1 -0.000000335 -0.000001163 -0.000000425 39 1 -0.000000371 -0.000000780 -0.000000577 40 1 -0.000000257 -0.000000341 -0.000000430 41 1 -0.000000002 0.000000273 0.000000025 42 1 0.000000242 0.000001020 0.000000381 43 1 0.000000347 0.000001056 0.000000498 44 1 0.000000264 0.000000319 0.000000415 45 1 0.000000206 -0.000000069 0.000000405 46 1 -0.000000240 0.000000383 -0.000000309 47 1 -0.000000275 0.000000604 -0.000000299 48 1 -0.000000150 0.000000713 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000650 RMS 0.000000151 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 144 DE= 6.14D-11 DEPred=-1.20D-11 R=-5.11D+00 Trust test=-5.11D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00284 0.00374 0.00469 0.00645 0.00820 Eigenvalues --- 0.00894 0.01043 0.01254 0.01660 0.01724 Eigenvalues --- 0.01834 0.01958 0.02044 0.02111 0.02127 Eigenvalues --- 0.02177 0.02192 0.02211 0.02228 0.02231 Eigenvalues --- 0.02237 0.02249 0.02262 0.02264 0.02279 Eigenvalues --- 0.02289 0.02308 0.02349 0.02397 0.02464 Eigenvalues --- 0.02526 0.02745 0.03338 0.03419 0.04414 Eigenvalues --- 0.04922 0.05128 0.05176 0.05549 0.05592 Eigenvalues --- 0.05621 0.06108 0.06634 0.07030 0.07307 Eigenvalues --- 0.07433 0.08479 0.08670 0.09587 0.12592 Eigenvalues --- 0.14985 0.15679 0.15858 0.15893 0.15974 Eigenvalues --- 0.15995 0.15999 0.16002 0.16007 0.16016 Eigenvalues --- 0.16049 0.16079 0.16184 0.17416 0.18112 Eigenvalues --- 0.19150 0.19238 0.21027 0.21951 0.22180 Eigenvalues --- 0.22752 0.22972 0.23283 0.23600 0.23861 Eigenvalues --- 0.24083 0.24179 0.24772 0.24889 0.25008 Eigenvalues --- 0.25088 0.25128 0.25766 0.26147 0.26708 Eigenvalues --- 0.28169 0.29310 0.29617 0.30145 0.30971 Eigenvalues --- 0.33101 0.33739 0.34347 0.34531 0.34710 Eigenvalues --- 0.34735 0.34973 0.35123 0.35466 0.35505 Eigenvalues --- 0.35536 0.35574 0.35596 0.35633 0.35650 Eigenvalues --- 0.35993 0.36070 0.36246 0.36519 0.37332 Eigenvalues --- 0.38652 0.40686 0.40765 0.42743 0.43145 Eigenvalues --- 0.43519 0.43986 0.45992 0.46155 0.46580 Eigenvalues --- 0.47289 0.47389 0.47793 0.47895 0.48190 Eigenvalues --- 0.48574 0.49446 0.50731 0.51818 0.52149 Eigenvalues --- 0.52563 0.53909 0.54349 0.56586 0.60587 Eigenvalues --- 0.65734 0.67373 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.92464949D-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= 2.83646817D-03 Quartic linear search produced a step of -0.89400. Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 0.00000 -0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 -0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 -0.00000 0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 0.00000 -0.00000 1.92459 A23 1.86892 0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 -0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 -0.00000 -0.00000 2.14053 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 0.00000 2.09770 A53 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 0.00000 2.08984 A55 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A56 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 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2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 0.00000 -0.00000 3.11364 D3 0.00694 0.00000 -0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 -0.00000 -0.00000 -0.00000 -3.11388 D5 1.25576 0.00000 -0.00001 -0.00000 -0.00001 1.25575 D6 -0.85314 -0.00000 -0.00001 -0.00000 -0.00001 -0.85314 D7 -2.95110 0.00000 -0.00001 -0.00000 -0.00001 -2.95111 D8 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D9 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.234863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927023 6.670894 2 9 0 -1.997754 10.815093 2.821749 3 9 0 2.359743 9.388037 -0.061913 4 8 0 1.085625 8.421236 4.461234 5 7 0 1.126774 11.192986 5.092102 6 7 0 2.133681 10.914653 5.950873 7 7 0 2.715826 12.606099 4.574897 8 7 0 -0.490484 7.381936 6.489621 9 7 0 3.766027 4.254068 11.994207 10 6 0 3.058708 11.785225 5.601499 11 6 0 1.495588 12.200628 4.282497 12 6 0 -0.102808 10.427996 5.112371 13 6 0 -0.055573 9.191727 4.175587 14 6 0 -1.349482 8.336415 4.371343 15 6 0 -1.363218 7.113830 3.443059 16 6 0 -1.475574 7.878475 5.801369 17 6 0 -2.192674 7.231317 8.033139 18 6 0 -0.873236 7.015049 7.765432 19 6 0 2.984000 4.723199 11.281810 20 6 0 0.122013 6.432874 8.683172 21 6 0 -0.114154 6.374107 10.060771 22 6 0 0.817834 5.812371 10.915237 23 6 0 2.013696 5.303862 10.399541 24 6 0 2.264841 5.364906 9.026422 25 6 0 1.323781 5.925811 8.179837 26 6 0 0.065314 9.651160 2.725981 27 6 0 1.174698 9.300935 1.960739 28 6 0 1.276529 9.742007 0.653131 29 6 0 0.310462 10.530601 0.055140 30 6 0 -0.801522 10.887481 0.807237 31 6 0 -0.900504 10.445491 2.113006 32 1 0 4.012341 11.835292 6.107982 33 1 0 0.851215 12.602849 3.514214 34 1 0 0.925571 7.985649 5.320494 35 1 0 -2.207847 8.969393 4.137415 36 1 0 -2.742831 7.006214 8.933926 37 1 0 -1.027338 6.785484 10.475283 38 1 0 0.628398 5.772781 11.981486 39 1 0 3.192725 4.971098 8.628300 40 1 0 1.513372 5.968241 7.114584 41 1 0 1.952443 8.686508 2.392891 42 1 0 0.429442 10.854609 -0.971499 43 1 0 -1.592425 11.502721 0.395399 44 1 0 -0.928567 11.082706 4.834571 45 1 0 -0.245204 10.104488 6.142787 46 1 0 -0.478094 6.499644 3.616354 47 1 0 -2.251516 6.506136 3.627333 48 1 0 -1.372647 7.422599 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476897 3.880719 5.598386 2.842936 0.000000 6 N 5.963125 5.183636 6.207678 3.087810 1.352338 7 N 7.660949 5.338452 5.655327 4.492611 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369518 9 N 9.342946 12.664999 13.178972 9.016402 10.136729 10 C 7.242494 5.851151 6.189451 4.063211 2.083890 11 C 6.630852 4.031988 5.247030 3.805761 1.344183 12 C 4.116100 2.997935 5.823992 2.421454 1.448272 13 C 4.044523 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699061 3.806312 5.596186 2.956827 5.055583 16 C 1.735330 4.215985 7.167044 2.941138 4.273320 17 C 1.718774 6.327719 9.534454 4.992160 5.946701 18 C 2.540405 6.335999 8.794917 4.090504 5.348074 19 C 8.188604 11.554293 12.281306 7.987463 9.144393 20 C 3.985330 7.619287 9.498260 4.765175 6.046817 21 C 4.700654 8.699066 10.847704 6.081531 7.032011 22 C 6.073185 9.922666 11.647347 6.966494 7.934441 23 C 6.759169 10.192562 11.235758 6.770732 7.977300 24 C 6.291675 9.293665 9.939438 5.618954 7.123243 25 C 4.977412 7.977892 8.999259 4.484626 6.108686 26 C 5.271428 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658905 28 C 7.589226 4.071283 1.345338 4.035162 4.672497 29 C 7.832707 3.614266 2.349193 4.946107 5.145494 30 C 6.919361 2.344028 3.605184 4.795351 4.708687 31 C 5.605980 1.357526 4.059273 3.681915 3.680166 32 H 8.027209 6.925415 6.840156 4.788864 3.125870 33 H 6.817609 3.433977 5.039778 4.293912 2.133864 34 H 4.129600 4.774444 5.744028 0.976566 3.221748 35 H 2.845341 2.276340 6.218722 3.354444 4.120132 36 H 2.454349 7.240263 10.612939 6.055108 6.874774 37 H 4.424469 8.703794 11.370053 6.580963 7.283194 38 H 6.770437 10.780648 12.692955 7.986086 8.780126 39 H 7.115401 9.737011 9.783814 5.805838 7.448808 40 H 4.918651 7.365352 7.994590 3.638739 5.615858 41 H 6.570627 4.507643 2.585363 2.258270 3.774904 42 H 8.864409 4.503506 2.589255 5.988862 6.112939 43 H 7.354133 2.554271 4.505625 5.761816 5.435900 44 H 4.186248 2.294827 6.136810 3.358537 2.074346 45 H 3.532779 3.821739 6.767375 2.726181 2.042325 46 H 4.196419 4.643690 5.470446 2.617548 5.175026 47 H 3.436257 4.390953 6.571119 3.936942 5.960282 48 H 4.593230 3.475722 4.882343 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421719 0.000000 9 N 9.140559 11.220762 7.629017 0.000000 10 C 1.317434 1.358423 5.724900 9.903804 0.000000 11 C 2.200994 1.318668 5.660007 11.303680 2.087024 12 C 2.437581 3.602458 3.365352 10.022222 3.475126 13 C 3.303475 4.415658 2.969722 10.005794 4.296301 14 C 4.612445 5.899014 2.477097 10.046991 5.730594 15 C 5.741402 6.934312 3.180422 10.373500 6.784853 16 C 4.718840 6.436031 1.300248 8.886053 5.988519 17 C 6.051458 8.058603 2.302734 7.749850 7.363964 18 C 5.247960 7.370259 1.381593 6.857718 6.549608 19 C 8.214380 10.353488 6.488914 1.157220 9.063318 20 C 5.621264 7.855857 2.467293 5.384142 6.838754 21 C 6.523848 8.771620 3.729672 4.825820 7.696257 22 C 7.239450 9.484567 4.874557 3.504900 8.302549 23 C 7.161426 9.367076 5.086922 2.591465 8.131502 24 C 6.346330 8.512011 4.253890 3.506461 7.319893 25 C 5.523836 7.717488 2.875532 4.827909 6.632536 26 C 4.034165 4.378969 4.429817 11.345654 4.667252 27 C 4.409638 4.486982 5.192895 11.526331 4.793362 28 C 5.493258 5.065062 6.538875 12.842704 5.642451 29 C 6.183146 5.524643 7.208201 13.923976 6.315777 30 C 5.922259 5.433291 6.683942 13.784519 6.220311 31 C 4.914836 4.879240 5.358008 12.559791 5.444247 32 H 2.098004 2.150684 6.344561 9.601212 1.080948 33 H 3.229866 2.145189 6.157202 12.251879 3.146155 34 H 3.230476 5.010937 1.933013 8.156673 4.366465 35 H 5.091319 6.136739 3.316961 10.938493 6.148906 36 H 6.924945 8.953032 3.344976 7.700965 8.222036 37 H 6.892921 9.094250 4.065645 5.629524 8.089929 38 H 8.066785 10.291217 5.831111 3.485881 9.097260 39 H 6.604244 8.657410 4.894090 3.488859 7.457333 40 H 5.119180 7.208125 2.530722 5.641237 6.206029 41 H 4.201989 4.550505 4.944997 10.729439 4.595763 42 H 7.129325 6.249622 8.280944 14.926803 7.140265 43 H 6.715131 6.103006 7.438729 14.689735 6.986868 44 H 3.263699 3.958504 4.077598 10.951250 4.120688 45 H 2.520375 4.181391 2.755494 9.195460 3.746158 46 H 5.635925 6.957637 3.005704 9.656272 6.662367 47 H 6.638058 7.923504 3.472888 10.549275 7.743681 48 H 6.092835 6.951969 4.187343 11.338532 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481720 17 C 7.236342 4.808033 4.826087 3.916754 4.665901 18 C 6.680749 4.390957 4.277089 3.673236 4.351178 19 C 10.349769 8.951820 8.927775 8.921264 9.276823 20 C 7.383742 5.363037 5.287829 4.937675 5.488934 21 C 8.362301 6.396938 6.525168 6.143800 6.775062 22 C 9.233765 7.471601 7.589847 7.341022 7.892035 23 C 9.233203 7.660973 7.624629 7.539662 7.941799 24 C 8.356056 6.823521 6.599961 6.600224 6.884438 25 C 7.388647 5.631534 5.348162 5.240417 5.573904 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728505 3.582607 2.535950 3.621160 3.663567 28 C 4.389203 4.717835 3.805916 4.764108 4.653953 29 C 4.697240 5.075126 4.347948 5.118543 5.094461 30 C 4.367894 4.385602 3.844191 4.417132 4.637188 31 C 3.678105 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633792 7.634832 33 H 1.080397 2.862560 3.591021 4.876494 5.919300 34 H 4.378174 2.658184 1.930825 2.489938 3.085999 35 H 4.917048 2.740301 2.164064 1.091867 2.153751 36 H 8.159775 5.769107 5.885543 4.952577 5.662555 37 H 8.604623 6.548548 6.813259 6.306127 7.047893 38 H 10.066960 8.330092 8.549215 8.270339 8.869593 39 H 8.604207 7.280112 6.942032 7.076630 7.227354 40 H 6.845706 5.148817 4.635748 4.618393 4.802837 41 H 4.016013 3.827846 2.732284 3.865171 3.817038 42 H 5.527468 6.121990 5.430737 6.168617 6.057672 43 H 5.013226 5.061998 4.689609 5.088482 5.348190 44 H 2.725998 1.089814 2.184532 2.816711 4.228144 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069628 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512143 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127902 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988851 8.556218 12.919438 9.553524 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530375 6.859198 6.612004 11.484815 7.766191 32 H 6.772564 7.962727 7.060506 8.854821 7.138093 33 H 5.741492 7.651098 7.229806 11.268239 8.081983 34 H 2.451168 4.201299 3.186768 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723920 4.581958 2.158009 38 H 6.859628 5.067072 4.644701 2.672084 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021677 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937846 10.623508 43 H 6.509480 8.771560 8.658743 13.616885 9.865588 44 H 3.391314 5.163526 5.013865 9.865009 6.126694 45 H 2.566225 3.952364 3.545707 8.111448 4.479861 46 H 2.769555 4.794072 4.199599 8.596573 5.102669 47 H 2.685485 4.465476 4.391186 9.443543 5.585742 48 H 3.436835 5.699228 5.407530 10.257515 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075599 9.032093 7.931295 6.723578 27 C 8.708501 9.616676 9.375173 8.161165 7.077490 28 C 10.088629 10.998329 10.734665 9.499883 8.439009 29 C 10.842943 11.851617 11.714369 10.535080 9.393700 30 C 10.318475 11.425879 11.450526 10.366119 9.137303 31 C 8.964457 10.094442 10.178191 9.144784 7.885517 32 H 7.904242 8.342071 8.066699 7.310058 6.814903 33 H 9.087716 10.044244 10.101203 9.207095 8.159301 34 H 5.113543 6.002990 5.845743 4.732424 3.546455 35 H 6.797441 8.066003 8.394746 7.543186 6.170653 36 H 2.929042 4.246079 5.260283 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271300 9.065229 8.692093 7.425252 6.442468 42 H 11.919789 12.917798 12.752301 11.552660 10.432633 43 H 11.041168 12.200673 12.309054 11.271461 10.010178 44 H 7.081479 8.234127 8.545223 7.775777 6.546559 45 H 5.411425 6.506043 6.802102 6.089279 4.906386 46 H 6.455906 7.444828 7.324652 6.170912 4.939778 47 H 6.780477 7.938246 8.093225 7.130921 5.817629 48 H 7.837399 8.942070 8.944590 7.837208 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628037 6.451504 7.214085 7.222847 33 H 3.154587 3.663409 4.068305 4.068393 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308899 8.320944 9.602676 10.028796 9.212817 37 H 8.334126 9.147344 10.513015 11.153250 10.504689 38 H 10.051033 10.637748 12.021084 12.844286 12.372093 39 H 8.156043 8.202212 9.488767 10.616713 10.588986 40 H 5.909366 6.146842 7.486507 8.491048 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968196 4.034064 45 H 3.460707 4.489025 5.708186 6.127788 5.421316 46 H 3.319655 3.649659 4.729937 5.436238 5.220044 47 H 4.008904 4.725186 5.635942 5.959918 5.408476 48 H 2.672602 3.194834 3.928992 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482856 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996802 4.958499 0.000000 35 H 2.825994 7.126517 4.790432 3.490808 0.000000 36 H 7.857973 8.771448 8.579788 5.241503 5.210259 37 H 9.129042 8.364941 9.264296 5.641462 6.806734 38 H 11.025365 9.094128 10.880909 7.025234 8.932640 39 H 9.443122 7.358052 9.480515 5.016879 8.082115 40 H 7.133608 6.456034 7.577542 2.763006 5.631867 41 H 3.363282 5.287714 4.219928 3.180649 4.520110 42 H 3.383830 7.994870 4.832790 6.932983 6.050647 43 H 2.132291 8.009844 4.112015 6.554897 4.560612 44 H 2.795308 5.157570 2.687340 3.642212 2.566841 45 H 4.096931 4.596039 3.788580 2.556631 3.026867 46 H 4.243606 7.405494 6.247128 2.661312 3.059937 47 H 4.431358 8.590077 6.841757 3.892253 2.515895 48 H 3.072644 7.889572 5.747167 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950567 2.471003 0.000000 41 H 8.225212 8.821453 10.108613 7.363619 5.465907 42 H 11.090126 12.235555 13.915617 11.593428 9.509797 43 H 9.718460 11.143416 13.114942 11.547312 9.242506 44 H 6.059212 7.091791 9.038686 8.290306 6.108951 45 H 4.860854 5.513442 7.322382 6.659491 4.598426 46 H 5.801915 6.886819 8.469244 6.397731 4.060289 47 H 5.352700 6.962116 8.866994 7.550217 5.159907 48 H 6.692478 8.111261 9.929694 8.104833 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967132 4.508145 0.000000 45 H 4.571875 7.185464 6.066510 1.770685 0.000000 46 H 3.490951 6.390441 6.053682 4.763553 4.408175 47 H 4.893990 6.873573 5.987125 4.914530 4.827104 48 H 3.557204 5.135110 4.549719 4.420179 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778560939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000008 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000009 -0.000009 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000230 -0.000000069 2 9 0.000000281 0.000000692 0.000000371 3 9 0.000000096 0.000000639 0.000000111 4 8 -0.000000004 0.000000076 -0.000000020 5 7 0.000000440 0.000000066 0.000000422 6 7 0.000000230 -0.000000247 0.000000412 7 7 0.000000474 -0.000000124 0.000000546 8 7 -0.000000141 -0.000000042 -0.000000210 9 7 -0.000000488 -0.000001468 -0.000000720 10 6 0.000000362 -0.000000440 0.000000579 11 6 0.000000361 -0.000000048 0.000000591 12 6 0.000000271 0.000000091 0.000000283 13 6 0.000000034 0.000000294 0.000000077 14 6 -0.000000006 0.000000350 0.000000012 15 6 -0.000000169 0.000000548 -0.000000216 16 6 -0.000000049 0.000000160 -0.000000089 17 6 -0.000000182 -0.000000110 -0.000000195 18 6 -0.000000157 -0.000000223 -0.000000225 19 6 -0.000000459 -0.000001231 -0.000000643 20 6 -0.000000228 -0.000000500 -0.000000334 21 6 -0.000000215 -0.000000647 -0.000000339 22 6 -0.000000233 -0.000000951 -0.000000465 23 6 -0.000000367 -0.000000997 -0.000000524 24 6 -0.000000384 -0.000000816 -0.000000467 25 6 -0.000000302 -0.000000600 -0.000000418 26 6 0.000000100 0.000000461 0.000000175 27 6 0.000000077 0.000000462 0.000000122 28 6 0.000000093 0.000000649 0.000000242 29 6 0.000000224 0.000000878 0.000000294 30 6 0.000000256 0.000000879 0.000000394 31 6 0.000000204 0.000000678 0.000000357 32 1 0.000000428 -0.000000531 0.000000522 33 1 0.000000512 0.000000250 0.000000661 34 1 -0.000000070 -0.000000061 -0.000000101 35 1 0.000000036 0.000000514 0.000000078 36 1 -0.000000165 -0.000000192 -0.000000221 37 1 -0.000000183 -0.000000624 -0.000000266 38 1 -0.000000295 -0.000001073 -0.000000444 39 1 -0.000000424 -0.000000867 -0.000000589 40 1 -0.000000304 -0.000000413 -0.000000429 41 1 0.000000001 0.000000307 0.000000010 42 1 0.000000242 0.000001020 0.000000372 43 1 0.000000325 0.000001044 0.000000485 44 1 0.000000311 0.000000280 0.000000416 45 1 0.000000181 -0.000000052 0.000000256 46 1 -0.000000255 0.000000395 -0.000000323 47 1 -0.000000256 0.000000600 -0.000000308 48 1 -0.000000151 0.000000692 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000030 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 145 DE= -6.64D-11 DEPred=-8.23D-11 R= 8.06D-01 Trust test= 8.06D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00281 0.00306 0.00379 0.00605 0.00819 Eigenvalues --- 0.00884 0.01062 0.01251 0.01657 0.01712 Eigenvalues --- 0.01835 0.01948 0.02023 0.02111 0.02127 Eigenvalues --- 0.02177 0.02191 0.02211 0.02229 0.02231 Eigenvalues --- 0.02238 0.02249 0.02260 0.02264 0.02279 Eigenvalues --- 0.02291 0.02308 0.02346 0.02372 0.02449 Eigenvalues --- 0.02522 0.02746 0.03338 0.03419 0.04431 Eigenvalues --- 0.04926 0.05063 0.05179 0.05551 0.05589 Eigenvalues --- 0.05621 0.06111 0.06633 0.07008 0.07299 Eigenvalues --- 0.07506 0.08478 0.08661 0.09602 0.12588 Eigenvalues --- 0.14988 0.15699 0.15862 0.15923 0.15976 Eigenvalues --- 0.15996 0.16001 0.16002 0.16009 0.16017 Eigenvalues --- 0.16048 0.16132 0.16244 0.17410 0.18095 Eigenvalues --- 0.19162 0.19325 0.21255 0.21962 0.22260 Eigenvalues --- 0.22855 0.22972 0.23362 0.23591 0.23814 Eigenvalues --- 0.24078 0.24200 0.24775 0.24900 0.25015 Eigenvalues --- 0.25069 0.25124 0.25766 0.26149 0.26742 Eigenvalues --- 0.28217 0.29308 0.29613 0.30160 0.30999 Eigenvalues --- 0.33095 0.33740 0.34351 0.34534 0.34710 Eigenvalues --- 0.34735 0.34972 0.35127 0.35471 0.35506 Eigenvalues --- 0.35536 0.35576 0.35596 0.35637 0.35650 Eigenvalues --- 0.35995 0.36068 0.36250 0.36511 0.37335 Eigenvalues --- 0.38644 0.40661 0.40827 0.42758 0.43172 Eigenvalues --- 0.43528 0.44130 0.45991 0.46156 0.46642 Eigenvalues --- 0.47283 0.47360 0.47781 0.47892 0.48203 Eigenvalues --- 0.48577 0.49476 0.50734 0.51838 0.52220 Eigenvalues --- 0.52630 0.53945 0.54496 0.57054 0.60878 Eigenvalues --- 0.66591 0.67368 1.30109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.57156015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80872 0.19128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 -0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 -0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 -0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.194153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927027 6.670896 2 9 0 -1.997756 10.815090 2.821746 3 9 0 2.359743 9.388038 -0.061914 4 8 0 1.085627 8.421241 4.461235 5 7 0 1.126772 11.192989 5.092103 6 7 0 2.133675 10.914658 5.950879 7 7 0 2.715826 12.606099 4.574900 8 7 0 -0.490483 7.381937 6.489621 9 7 0 3.766024 4.254059 11.994204 10 6 0 3.058703 11.785229 5.601506 11 6 0 1.495590 12.200628 4.282496 12 6 0 -0.102810 10.427999 5.112369 13 6 0 -0.055573 9.191729 4.175586 14 6 0 -1.349481 8.336415 4.371343 15 6 0 -1.363214 7.113829 3.443061 16 6 0 -1.475572 7.878477 5.801370 17 6 0 -2.192672 7.231321 8.033140 18 6 0 -0.873234 7.015051 7.765433 19 6 0 2.983998 4.723192 11.281809 20 6 0 0.122014 6.432874 8.683172 21 6 0 -0.114151 6.374111 10.060772 22 6 0 0.817837 5.812374 10.915237 23 6 0 2.013695 5.303858 10.399540 24 6 0 2.264838 5.364898 9.026420 25 6 0 1.323779 5.925805 8.179835 26 6 0 0.065314 9.651160 2.725980 27 6 0 1.174699 9.300936 1.960739 28 6 0 1.276529 9.742006 0.653130 29 6 0 0.310460 10.530599 0.055138 30 6 0 -0.801524 10.887478 0.807234 31 6 0 -0.900506 10.445489 2.113004 32 1 0 4.012335 11.835296 6.107992 33 1 0 0.851219 12.602846 3.514209 34 1 0 0.925572 7.985653 5.320495 35 1 0 -2.207847 8.969392 4.137414 36 1 0 -2.742829 7.006219 8.933927 37 1 0 -1.027332 6.785494 10.475284 38 1 0 0.628402 5.772786 11.981487 39 1 0 3.192720 4.971085 8.628297 40 1 0 1.513368 5.968232 7.114583 41 1 0 1.952444 8.686511 2.392892 42 1 0 0.429440 10.854605 -0.971501 43 1 0 -1.592428 11.502716 0.395395 44 1 0 -0.928568 11.082709 4.834566 45 1 0 -0.245209 10.104492 6.142786 46 1 0 -0.478088 6.499645 3.616356 47 1 0 -2.251511 6.506133 3.627335 48 1 0 -1.372643 7.422596 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476893 3.880722 5.598389 2.842934 0.000000 6 N 5.963118 5.183639 6.207685 3.087811 1.352338 7 N 7.660945 5.338457 5.655329 4.492606 2.188486 8 N 2.551573 5.245162 7.420973 2.771033 4.369518 9 N 9.342946 12.665002 13.178973 9.016405 10.136735 10 C 7.242487 5.851155 6.189458 4.063209 2.083890 11 C 6.630850 4.031993 5.247029 3.805757 1.344183 12 C 4.116097 2.997935 5.823993 2.421454 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699063 3.806312 5.596185 2.956827 5.055583 16 C 1.735330 4.215985 7.167043 2.941138 4.273318 17 C 1.718774 6.327719 9.534454 4.992159 5.946698 18 C 2.540405 6.335999 8.794917 4.090504 5.348073 19 C 8.188604 11.554296 12.281307 7.987465 9.144398 20 C 3.985330 7.619288 9.498260 4.765176 6.046818 21 C 4.700654 8.699066 10.847703 6.081530 7.032008 22 C 6.073185 9.922667 11.647347 6.966494 7.934441 23 C 6.759169 10.192565 11.235759 6.770734 7.977304 24 C 6.291674 9.293669 9.939440 5.618958 7.123250 25 C 4.977412 7.977896 8.999261 4.484629 6.108692 26 C 5.271427 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672500 29 C 7.832706 3.614266 2.349193 4.946107 5.145498 30 C 6.919360 2.344028 3.605184 4.795351 4.708690 31 C 5.605979 1.357526 4.059273 3.681915 3.680169 32 H 8.027201 6.925419 6.840166 4.788863 3.125869 33 H 6.817609 3.433983 5.039771 4.293906 2.133864 34 H 4.129600 4.774444 5.744027 0.976566 3.221747 35 H 2.845340 2.276340 6.218721 3.354444 4.120133 36 H 2.454349 7.240262 10.612938 6.055108 6.874771 37 H 4.424469 8.703793 11.370051 6.580961 7.283187 38 H 6.770437 10.780649 12.692954 7.986085 8.780124 39 H 7.115400 9.737015 9.783818 5.805844 7.448818 40 H 4.918650 7.365356 7.994593 3.638745 5.615867 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112943 43 H 7.354132 2.554271 4.505625 5.761816 5.435904 44 H 4.186248 2.294826 6.136808 3.358537 2.074346 45 H 3.532774 3.821737 6.767376 2.726183 2.042325 46 H 4.196421 4.643690 5.470445 2.617547 5.175025 47 H 3.436260 4.390953 6.571118 3.936942 5.960281 48 H 4.593231 3.475723 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433573 6.421717 0.000000 9 N 9.140564 11.220764 7.629017 0.000000 10 C 1.317434 1.358423 5.724897 9.903808 0.000000 11 C 2.200994 1.318668 5.660006 11.303684 2.087024 12 C 2.437581 3.602458 3.365354 10.022229 3.475125 13 C 3.303477 4.415657 2.969723 10.005797 4.296301 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741402 6.934311 3.180420 10.373496 6.784852 16 C 4.718836 6.436029 1.300248 8.886053 5.988515 17 C 6.051451 8.058599 2.302734 7.749850 7.363957 18 C 5.247956 7.370256 1.381593 6.857718 6.549604 19 C 8.214384 10.353490 6.488913 1.157220 9.063321 20 C 5.621262 7.855855 2.467293 5.384142 6.838751 21 C 6.523841 8.771615 3.729672 4.825820 7.696249 22 C 7.239447 9.484563 4.874557 3.504900 8.302543 23 C 7.161428 9.367077 5.086922 2.591465 8.131503 24 C 6.346337 8.512016 4.253891 3.506460 7.319898 25 C 5.523842 7.717492 2.875532 4.827909 6.632540 26 C 4.034169 4.378970 4.429817 11.345657 4.667256 27 C 4.409644 4.486982 5.192895 11.526333 4.793367 28 C 5.493265 5.065064 6.538875 12.842706 5.642457 29 C 6.183153 5.524648 7.208201 13.923979 6.315784 30 C 5.922264 5.433297 6.683943 13.784522 6.220317 31 C 4.914841 4.879244 5.358008 12.559794 5.444252 32 H 2.098004 2.150684 6.344558 9.601214 1.080948 33 H 3.229866 2.145189 6.157202 12.251883 3.146155 34 H 3.230475 5.010932 1.933013 8.156675 4.366462 35 H 5.091319 6.136741 3.316961 10.938494 6.148906 36 H 6.924938 8.953027 3.344976 7.700964 8.222028 37 H 6.892910 9.094241 4.065644 5.629524 8.089917 38 H 8.066779 10.291211 5.831111 3.485881 9.097252 39 H 6.604257 8.657418 4.894090 3.488858 7.457344 40 H 5.119191 7.208132 2.530723 5.641237 6.206038 41 H 4.201995 4.550503 4.944997 10.729441 4.595766 42 H 7.129332 6.249628 8.280944 14.926805 7.140273 43 H 6.715137 6.103013 7.438730 14.689738 6.986875 44 H 3.263698 3.958504 4.077602 10.951259 4.120687 45 H 2.520374 4.181391 2.755497 9.195469 3.746158 46 H 5.635925 6.957634 3.005702 9.656267 6.662365 47 H 6.638057 7.923502 3.472885 10.549268 7.743679 48 H 6.092837 6.951969 4.187342 11.338528 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236340 4.808033 4.826087 3.916754 4.665901 18 C 6.680747 4.390958 4.277090 3.673236 4.351177 19 C 10.349772 8.951826 8.927778 8.921264 9.276819 20 C 7.383742 5.363040 5.287830 4.937675 5.488931 21 C 8.362298 6.396939 6.525167 6.143800 6.775060 22 C 9.233764 7.471604 7.589847 7.341021 7.892033 23 C 9.233206 7.660978 7.624632 7.539662 7.941795 24 C 8.356062 6.823529 6.599965 6.600224 6.884433 25 C 7.388652 5.631541 5.348166 5.240417 5.573900 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582607 2.535950 3.621159 3.663566 28 C 4.389203 4.717836 3.805916 4.764107 4.653953 29 C 4.697242 5.075127 4.347948 5.118542 5.094461 30 C 4.367898 4.385602 3.844191 4.417132 4.637188 31 C 3.678108 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633791 7.634831 33 H 1.080397 2.862560 3.591018 4.876494 5.919299 34 H 4.378171 2.658185 1.930825 2.489938 3.085997 35 H 4.917049 2.740301 2.164064 1.091867 2.153751 36 H 8.159773 5.769106 5.885542 4.952577 5.662555 37 H 8.604617 6.548545 6.813258 6.306127 7.047892 38 H 10.066957 8.330093 8.549215 8.270338 8.869591 39 H 8.604216 7.280122 6.942037 7.076630 7.227348 40 H 6.845713 5.148827 4.635754 4.618394 4.802832 41 H 4.016010 3.827846 2.732284 3.865170 3.817037 42 H 5.527471 6.121990 5.430737 6.168616 6.057671 43 H 5.013231 5.061998 4.689608 5.088482 5.348190 44 H 2.725998 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069625 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295911 6.771168 27 C 4.878296 7.245450 6.566108 10.540951 7.384107 28 C 6.127901 8.532493 7.914709 11.877405 8.761554 29 C 6.575929 8.988850 8.556218 12.919440 9.553525 30 C 5.869397 8.216842 7.963502 12.729702 9.095428 31 C 4.530375 6.859197 6.612005 11.484818 7.766192 32 H 6.772560 7.962719 7.060500 8.854822 7.138089 33 H 5.741492 7.651098 7.229807 11.268243 8.081984 34 H 2.451168 4.201298 3.186769 7.100565 3.790043 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183639 5.870717 4.631880 2.673226 3.401334 40 H 3.782503 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786973 6.927985 42 H 7.639254 10.054214 9.631882 13.937848 10.623508 43 H 6.509480 8.771560 8.658743 13.616887 9.865589 44 H 3.391316 5.163528 5.013869 9.865017 6.126700 45 H 2.566224 3.952362 3.545708 8.111456 4.479865 46 H 2.769555 4.794072 4.199598 8.596568 5.102666 47 H 2.685485 4.465476 4.391184 9.443537 5.585738 48 H 3.436835 5.699228 5.407529 10.257511 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075599 9.032095 7.931299 6.723581 27 C 8.708500 9.616676 9.375175 8.161167 7.077492 28 C 10.088628 10.998329 10.734667 9.499885 8.439011 29 C 10.842942 11.851617 11.714371 10.535083 9.393703 30 C 10.318475 11.425880 11.450528 10.366122 9.137306 31 C 8.964457 10.094442 10.178193 9.144787 7.885520 32 H 7.904232 8.342063 8.066698 7.310063 6.814907 33 H 9.087715 10.044244 10.101206 9.207100 8.159305 34 H 5.113542 6.002990 5.845744 4.732427 3.546458 35 H 6.797441 8.066003 8.394746 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271299 9.065228 8.692094 7.425254 6.442471 42 H 11.919789 12.917798 12.752303 11.552662 10.432635 43 H 11.041168 12.200674 12.309056 11.271464 10.010180 44 H 7.081482 8.234131 8.545230 7.775786 6.546567 45 H 5.411426 6.506046 6.802109 6.089289 4.906396 46 H 6.455904 7.444825 7.324648 6.170906 4.939773 47 H 6.780475 7.938243 8.093219 7.130914 5.817622 48 H 7.837398 8.942068 8.944586 7.837204 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628043 6.451512 7.214094 7.222854 33 H 3.154584 3.663403 4.068300 4.068391 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308898 8.320944 9.602675 10.028795 9.212816 37 H 8.334125 9.147342 10.513013 11.153249 10.504687 38 H 10.051033 10.637747 12.021083 12.844286 12.372093 39 H 8.156048 8.202216 9.488770 10.616717 10.588990 40 H 5.909370 6.146846 7.486510 8.491051 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649658 4.729936 5.436237 5.220044 47 H 4.008904 4.725185 5.635941 5.959917 5.408476 48 H 2.672602 3.194834 3.928991 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996800 4.958495 0.000000 35 H 2.825994 7.126517 4.790434 3.490808 0.000000 36 H 7.857973 8.771439 8.579788 5.241503 5.210259 37 H 9.129041 8.364926 9.264292 5.641460 6.806734 38 H 11.025365 9.094117 10.880908 7.025233 8.932641 39 H 9.443127 7.358064 9.480522 5.016884 8.082116 40 H 7.133612 6.456044 7.577548 2.763013 5.631868 41 H 3.363282 5.287719 4.219921 3.180649 4.520110 42 H 3.383830 7.994880 4.832788 6.932983 6.050647 43 H 2.132291 8.009853 4.112019 6.554897 4.560612 44 H 2.795306 5.157569 2.687342 3.642214 2.566843 45 H 4.096930 4.596039 3.788581 2.556633 3.026866 46 H 4.243606 7.405492 6.247124 2.661310 3.059937 47 H 4.431359 8.590075 6.841757 3.892252 2.515895 48 H 3.072644 7.889574 5.747166 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821451 10.108612 7.363624 5.465912 42 H 11.090126 12.235553 13.915616 11.593432 9.509800 43 H 9.718459 11.143414 13.114942 11.547317 9.242509 44 H 6.059214 7.091792 9.038689 8.290317 6.108961 45 H 4.860851 5.513439 7.322384 6.659504 4.598438 46 H 5.801916 6.886819 8.469242 6.397725 4.060282 47 H 5.352700 6.962116 8.866992 7.550208 5.159898 48 H 6.692478 8.111260 9.929693 8.104828 5.718822 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967130 4.508143 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490950 6.390440 6.053682 4.763553 4.408174 47 H 4.893989 6.873573 5.987125 4.914532 4.827103 48 H 3.557203 5.135109 4.549719 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777702377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1364 254. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000190 -0.000000138 2 9 0.000000300 0.000000712 0.000000370 3 9 0.000000088 0.000000629 0.000000101 4 8 -0.000000067 0.000000057 0.000000037 5 7 0.000000486 0.000000014 0.000000530 6 7 0.000000105 -0.000000232 -0.000000002 7 7 0.000000671 0.000000171 0.000000527 8 7 -0.000000224 0.000000028 -0.000000302 9 7 -0.000000424 -0.000001452 -0.000000654 10 6 0.000000472 -0.000000622 0.000000763 11 6 0.000000021 -0.000000282 0.000000732 12 6 0.000000334 0.000000210 0.000000316 13 6 0.000000053 0.000000340 0.000000067 14 6 -0.000000044 0.000000385 0.000000051 15 6 -0.000000176 0.000000531 -0.000000204 16 6 -0.000000041 0.000000132 -0.000000090 17 6 -0.000000218 -0.000000122 -0.000000177 18 6 -0.000000124 -0.000000240 -0.000000231 19 6 -0.000000605 -0.000001179 -0.000000790 20 6 -0.000000228 -0.000000508 -0.000000339 21 6 -0.000000238 -0.000000749 -0.000000253 22 6 -0.000000181 -0.000001014 -0.000000482 23 6 -0.000000328 -0.000001002 -0.000000489 24 6 -0.000000366 -0.000000779 -0.000000376 25 6 -0.000000220 -0.000000565 -0.000000433 26 6 0.000000135 0.000000444 0.000000174 27 6 -0.000000003 0.000000459 0.000000172 28 6 0.000000132 0.000000638 0.000000221 29 6 0.000000218 0.000000892 0.000000288 30 6 0.000000242 0.000000913 0.000000406 31 6 0.000000242 0.000000634 0.000000386 32 1 0.000000467 -0.000000522 0.000000487 33 1 0.000000512 0.000000295 0.000000667 34 1 -0.000000025 -0.000000044 -0.000000133 35 1 0.000000054 0.000000500 0.000000085 36 1 -0.000000173 -0.000000199 -0.000000195 37 1 -0.000000215 -0.000000656 -0.000000280 38 1 -0.000000316 -0.000001092 -0.000000478 39 1 -0.000000422 -0.000000809 -0.000000590 40 1 -0.000000302 -0.000000379 -0.000000426 41 1 -0.000000009 0.000000292 -0.000000003 42 1 0.000000250 0.000001033 0.000000367 43 1 0.000000336 0.000001067 0.000000486 44 1 0.000000328 0.000000216 0.000000442 45 1 0.000000201 -0.000000030 0.000000191 46 1 -0.000000275 0.000000396 -0.000000331 47 1 -0.000000255 0.000000604 -0.000000316 48 1 -0.000000151 0.000000695 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000080 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 146 DE= 2.77D-11 DEPred=-4.19D-12 R=-6.61D+00 Trust test=-6.61D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00284 0.00375 0.00441 0.00609 0.00816 Eigenvalues --- 0.00901 0.01041 0.01255 0.01662 0.01706 Eigenvalues --- 0.01834 0.01967 0.02051 0.02116 0.02130 Eigenvalues --- 0.02177 0.02191 0.02211 0.02227 0.02231 Eigenvalues --- 0.02238 0.02249 0.02263 0.02265 0.02279 Eigenvalues --- 0.02290 0.02308 0.02348 0.02394 0.02462 Eigenvalues --- 0.02524 0.02782 0.03340 0.03422 0.04418 Eigenvalues --- 0.04926 0.05111 0.05179 0.05549 0.05592 Eigenvalues --- 0.05623 0.06102 0.06643 0.07077 0.07304 Eigenvalues --- 0.07433 0.08479 0.08667 0.09588 0.12595 Eigenvalues --- 0.14987 0.15683 0.15861 0.15893 0.15974 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16049 0.16070 0.16187 0.17416 0.18170 Eigenvalues --- 0.19151 0.19254 0.20995 0.21956 0.22201 Eigenvalues --- 0.22770 0.22969 0.23258 0.23590 0.23850 Eigenvalues --- 0.24065 0.24178 0.24773 0.24897 0.25009 Eigenvalues --- 0.25077 0.25137 0.25766 0.26145 0.26708 Eigenvalues --- 0.28173 0.29309 0.29616 0.30142 0.30978 Eigenvalues --- 0.33094 0.33736 0.34341 0.34532 0.34710 Eigenvalues --- 0.34735 0.34976 0.35123 0.35467 0.35514 Eigenvalues --- 0.35538 0.35573 0.35597 0.35637 0.35651 Eigenvalues --- 0.35992 0.36071 0.36254 0.36519 0.37398 Eigenvalues --- 0.38639 0.40673 0.40772 0.42747 0.43147 Eigenvalues --- 0.43520 0.43995 0.45997 0.46155 0.46626 Eigenvalues --- 0.47296 0.47432 0.47788 0.47890 0.48207 Eigenvalues --- 0.48574 0.49440 0.50730 0.51946 0.52124 Eigenvalues --- 0.52598 0.53927 0.54348 0.56647 0.60570 Eigenvalues --- 0.65634 0.67370 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.34133754D-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= 2.83608842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.976353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976561 7.927001 6.670884 2 9 0 -1.997744 10.815108 2.821765 3 9 0 2.359727 9.388031 -0.061924 4 8 0 1.085623 8.421220 4.461224 5 7 0 1.126790 11.192972 5.092100 6 7 0 2.133711 10.914624 5.950849 7 7 0 2.715833 12.606093 4.574892 8 7 0 -0.490486 7.381935 6.489621 9 7 0 3.766030 4.254109 11.994226 10 6 0 3.058732 11.785202 5.601473 11 6 0 1.495591 12.200628 4.282505 12 6 0 -0.102793 10.427984 5.112377 13 6 0 -0.055571 9.191720 4.175585 14 6 0 -1.349485 8.336415 4.371342 15 6 0 -1.363230 7.113833 3.443053 16 6 0 -1.475577 7.878470 5.801366 17 6 0 -2.192683 7.231296 8.033130 18 6 0 -0.873241 7.015040 7.765429 19 6 0 2.984002 4.723230 11.281826 20 6 0 0.122008 6.432873 8.683173 21 6 0 -0.114175 6.374080 10.060768 22 6 0 0.817814 5.812355 10.915238 23 6 0 2.013695 5.303882 10.399551 24 6 0 2.264857 5.364951 9.026436 25 6 0 1.323795 5.925846 8.179846 26 6 0 0.065314 9.651159 2.725982 27 6 0 1.174691 9.300929 1.960733 28 6 0 1.276520 9.742006 0.653127 29 6 0 0.310456 10.530612 0.055144 30 6 0 -0.801521 10.887497 0.807248 31 6 0 -0.900502 10.445501 2.113015 32 1 0 4.012374 11.835259 6.107941 33 1 0 0.851204 12.602862 3.514241 34 1 0 0.925572 7.985635 5.320486 35 1 0 -2.207846 8.969399 4.137418 36 1 0 -2.742843 7.006187 8.933913 37 1 0 -1.027375 6.785430 10.475274 38 1 0 0.628365 5.772744 11.981484 39 1 0 3.192756 4.971172 8.628321 40 1 0 1.513400 5.968295 7.114597 41 1 0 1.952432 8.686493 2.392879 42 1 0 0.429434 10.854624 -0.971494 43 1 0 -1.592421 11.502746 0.395416 44 1 0 -0.928553 11.082698 4.834589 45 1 0 -0.245180 10.104470 6.142793 46 1 0 -0.478109 6.499642 3.616343 47 1 0 -2.251532 6.506145 3.627326 48 1 0 -1.372659 7.422607 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650612 4.233874 4.797597 0.000000 5 N 5.476917 3.880711 5.598385 2.842940 0.000000 6 N 5.963156 5.183628 6.207658 3.087804 1.352337 7 N 7.660969 5.338436 5.655334 4.492624 2.188486 8 N 2.551573 5.245157 7.420976 2.771033 4.369514 9 N 9.342947 12.664986 13.178984 9.016402 10.136704 10 C 7.242522 5.851138 6.189435 4.063213 2.083890 11 C 6.630866 4.031974 5.247047 3.805777 1.344183 12 C 4.116115 2.997934 5.823994 2.421454 1.448273 13 C 4.044529 2.870585 4.881464 1.406266 2.498597 14 C 2.846558 2.994220 5.875202 2.438241 3.848551 15 C 3.699050 3.806316 5.596182 2.956825 5.055584 16 C 1.735330 4.215985 7.167043 2.941140 4.273324 17 C 1.718774 6.327720 9.534455 4.992166 5.946716 18 C 2.540405 6.335996 8.794921 4.090508 5.348077 19 C 8.188604 11.554281 12.281317 7.987463 9.144370 20 C 3.985330 7.619281 9.498267 4.765178 6.046812 21 C 4.700652 8.699065 10.847718 6.081545 7.032025 22 C 6.073184 9.922662 11.647363 6.966505 7.934447 23 C 6.759170 10.192552 11.235768 6.770734 7.977282 24 C 6.291677 9.293651 9.939441 5.618944 7.123204 25 C 4.977414 7.977879 8.999259 4.484615 6.108650 26 C 5.271431 2.370688 3.620220 2.358993 3.017024 27 C 6.426982 3.619180 2.345856 2.652221 3.658904 28 C 7.589226 4.071283 1.345338 4.035161 4.672494 29 C 7.832707 3.614266 2.349193 4.946106 5.145488 30 C 6.919362 2.344028 3.605184 4.795350 4.708679 31 C 5.605982 1.357526 4.059273 3.681915 3.680159 32 H 8.027241 6.925402 6.840132 4.788863 3.125870 33 H 6.817614 3.433962 5.039816 4.293934 2.133864 34 H 4.129607 4.774443 5.744028 0.976566 3.221748 35 H 2.845341 2.276341 6.218718 3.354444 4.120133 36 H 2.454348 7.240263 10.612940 6.055115 6.874792 37 H 4.424465 8.703800 11.370072 6.580985 7.283229 38 H 6.770435 10.780647 12.692975 7.986102 8.780144 39 H 7.115404 9.736991 9.783811 5.805819 7.448750 40 H 4.918655 7.365335 7.994581 3.638712 5.615801 41 H 6.570627 4.507643 2.585363 2.258269 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112933 43 H 7.354135 2.554271 4.505625 5.761816 5.435891 44 H 4.186256 2.294828 6.136817 3.358537 2.074345 45 H 3.532803 3.821743 6.767373 2.726177 2.042326 46 H 4.196408 4.643695 5.470444 2.617546 5.175028 47 H 3.436240 4.390957 6.571115 3.936941 5.960283 48 H 4.593220 3.475728 4.882338 3.362091 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421721 0.000000 9 N 9.140533 11.220743 7.629018 0.000000 10 C 1.317434 1.358423 5.724903 9.903783 0.000000 11 C 2.200994 1.318668 5.660005 11.303659 2.087024 12 C 2.437582 3.602458 3.365341 10.022195 3.475126 13 C 3.303470 4.415662 2.969719 10.005788 4.296300 14 C 4.612446 5.899016 2.477098 10.046993 5.730596 15 C 5.741398 6.934316 3.180430 10.373519 6.784852 16 C 4.718849 6.436038 1.300248 8.886054 5.988528 17 C 6.051486 8.058621 2.302734 7.749851 7.363991 18 C 5.247973 7.370268 1.381593 6.857718 6.549623 19 C 8.214358 10.353473 6.488914 1.157220 9.063301 20 C 5.621266 7.855860 2.467294 5.384142 6.838760 21 C 6.523877 8.771646 3.729675 4.825819 7.696290 22 C 7.239468 9.484585 4.874559 3.504900 8.302573 23 C 7.161409 9.367067 5.086923 2.591465 8.131492 24 C 6.346283 8.511978 4.253890 3.506461 7.319852 25 C 5.523794 7.717459 2.875531 4.827910 6.632501 26 C 4.034152 4.378968 4.429816 11.345652 4.667242 27 C 4.409621 4.486987 5.192897 11.526336 4.793351 28 C 5.493239 5.065063 6.538876 12.842711 5.642435 29 C 6.183127 5.524634 7.208201 13.923979 6.315758 30 C 5.922243 5.433277 6.683941 13.784515 6.220292 31 C 4.914824 4.879229 5.358006 12.559785 5.444233 32 H 2.098004 2.150684 6.344566 9.601191 1.080948 33 H 3.229865 2.145189 6.157199 12.251859 3.146155 34 H 3.230470 5.010946 1.933016 8.156672 4.366467 35 H 5.091321 6.136737 3.316960 10.938491 6.148906 36 H 6.924979 8.953053 3.344976 7.700966 8.222068 37 H 6.892977 9.094297 4.065649 5.629523 8.089989 38 H 8.066819 10.291249 5.831114 3.485880 9.097300 39 H 6.604170 8.657353 4.894088 3.488859 7.457263 40 H 5.119108 7.208073 2.530719 5.641237 6.205965 41 H 4.201974 4.550519 4.944999 10.729447 4.595756 42 H 7.129305 6.249613 8.280945 14.926807 7.140244 43 H 6.715116 6.102987 7.438728 14.689729 6.986848 44 H 3.263701 3.958501 4.077582 10.951216 4.120688 45 H 2.520379 4.181391 2.755478 9.195423 3.746161 46 H 5.635920 6.957646 3.005714 9.656296 6.662367 47 H 6.638057 7.923507 3.472898 10.549300 7.743681 48 H 6.092827 6.951970 4.187350 11.338551 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386896 1.551824 0.000000 14 C 4.799425 2.545198 1.563355 0.000000 15 C 5.895169 3.919048 2.562067 1.535127 0.000000 16 C 5.460387 2.976452 2.526699 1.506845 2.481720 17 C 7.236353 4.808040 4.826091 3.916754 4.665897 18 C 6.680751 4.390952 4.277090 3.673236 4.351182 19 C 10.349750 8.951794 8.927769 8.921266 9.276840 20 C 7.383739 5.363024 5.287827 4.937676 5.488943 21 C 8.362316 6.396940 6.525175 6.143803 6.775066 22 C 9.233773 7.471597 7.589851 7.341025 7.892044 23 C 9.233189 7.660950 7.624625 7.539664 7.941814 24 C 8.356024 6.823484 6.599947 6.600225 6.884459 25 C 7.388618 5.631498 5.348149 5.240417 5.573924 26 C 3.311835 2.515273 1.525467 2.537206 2.998825 27 C 3.728519 3.582608 2.535950 3.621158 3.663565 28 C 4.389214 4.717837 3.805916 4.764106 4.653951 29 C 4.697242 5.075127 4.347947 5.118542 5.094461 30 C 4.367888 4.385603 3.844190 4.417132 4.637190 31 C 3.678099 3.103678 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222114 6.633793 7.634829 33 H 1.080397 2.862559 3.591032 4.876497 5.919310 34 H 4.378183 2.658179 1.930824 2.489940 3.086002 35 H 4.917045 2.740303 2.164064 1.091867 2.153751 36 H 8.159787 5.769116 5.885547 4.952576 5.662549 37 H 8.604656 6.548566 6.813275 6.306131 7.047892 38 H 10.066978 8.330095 8.549224 8.270342 8.869599 39 H 8.604157 7.280063 6.942011 7.076630 7.227380 40 H 6.845658 5.148767 4.635724 4.618393 4.802864 41 H 4.016035 3.827847 2.732284 3.865169 3.817034 42 H 5.527470 6.121991 5.430737 6.168616 6.057671 43 H 5.013214 5.061998 4.689609 5.088483 5.348194 44 H 2.725993 1.089814 2.184532 2.816709 4.228144 45 H 3.299216 1.089354 2.176917 2.735607 4.181213 46 H 6.069638 4.220291 2.781830 2.168653 1.091192 47 H 6.848162 4.712035 3.512142 2.171897 1.091935 48 H 5.883326 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295907 6.771167 27 C 4.878296 7.245453 6.566110 10.540953 7.384110 28 C 6.127901 8.532495 7.914711 11.877409 8.761558 29 C 6.575929 8.988851 8.556219 12.919440 9.553526 30 C 5.869397 8.216843 7.963501 12.729696 9.095426 31 C 4.530375 6.859199 6.612004 11.484809 7.766188 32 H 6.772575 7.962760 7.060525 8.854806 7.138104 33 H 5.741493 7.651100 7.229804 11.268221 8.081977 34 H 2.451172 4.201306 3.186774 7.100563 3.790046 35 H 2.120158 4.265888 4.331645 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742409 2.723920 4.581957 2.158009 38 H 6.859629 5.067069 4.644700 2.672083 3.401621 39 H 6.183639 5.870721 4.631880 2.673226 3.401334 40 H 3.782503 4.021682 2.686133 4.591149 2.147611 41 H 4.901218 7.149266 6.296228 9.786980 6.927991 42 H 7.639254 10.054215 9.631884 13.937849 10.623510 43 H 6.509480 8.771560 8.658742 13.616879 9.865586 44 H 3.391308 5.163524 5.013853 9.864977 6.126675 45 H 2.566228 3.952375 3.545700 8.111413 4.479841 46 H 2.769555 4.794068 4.199604 8.596596 5.102682 47 H 2.685485 4.465469 4.391190 9.443567 5.585753 48 H 3.436835 5.699224 5.407534 10.257532 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035580 9.075605 9.032092 7.931286 6.723569 27 C 8.708512 9.616687 9.375178 8.161161 7.077485 28 C 10.088641 10.998341 10.734671 9.499881 8.439006 29 C 10.842951 11.851625 11.714371 10.535076 9.393696 30 C 10.318479 11.425883 11.450524 10.366111 9.137295 31 C 8.964461 10.094444 10.178186 9.144774 7.885507 32 H 7.904285 8.342104 8.066692 7.310015 6.814867 33 H 9.087723 10.044246 10.101188 9.207067 8.159275 34 H 5.113556 6.003000 5.845743 4.732414 3.546443 35 H 6.797441 8.066002 8.394745 7.543184 6.170651 36 H 2.929036 4.246076 5.260284 5.270605 4.274727 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065244 8.692101 7.425250 6.442465 42 H 11.919798 12.917806 12.752305 11.552657 10.432630 43 H 11.041171 12.200674 12.309050 11.271452 10.010169 44 H 7.081471 8.234112 8.545194 7.775737 6.546521 45 H 5.411423 6.506032 6.802070 6.089230 4.906340 46 H 6.455914 7.444840 7.324673 6.170940 4.939804 47 H 6.780480 7.938255 8.093246 7.130952 5.817658 48 H 7.837404 8.942079 8.944605 7.837228 6.554295 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638016 5.628020 6.451481 7.214060 7.222824 33 H 3.154604 3.663441 4.068337 4.068413 3.605799 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761196 4.036017 4.987787 5.044224 4.092296 36 H 7.308901 8.320947 9.602677 10.028796 9.212817 37 H 8.334141 9.147362 10.513032 11.153264 10.504699 38 H 10.051043 10.637764 12.021100 12.844297 12.372099 39 H 8.156028 8.202202 9.488759 10.616704 10.588973 40 H 5.909348 6.146828 7.486495 8.491037 8.327069 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982133 4.913698 4.968203 4.034070 45 H 3.460707 4.489024 5.708186 6.127789 5.421318 46 H 3.319656 3.649658 4.729937 5.436239 5.220047 47 H 4.008904 4.725183 5.635939 5.959917 5.408477 48 H 2.672601 3.194830 3.928988 4.239611 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482839 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996803 4.958512 0.000000 35 H 2.825993 7.126518 4.790427 3.490809 0.000000 36 H 7.857974 8.771489 8.579790 5.241511 5.210258 37 H 9.129052 8.365013 9.264317 5.641483 6.806736 38 H 11.025370 9.094181 10.880918 7.025249 8.932641 39 H 9.443107 7.357974 9.480474 5.016861 8.082112 40 H 7.133591 6.455966 7.577503 2.762977 5.631865 41 H 3.363282 5.287700 4.219965 3.180649 4.520108 42 H 3.383830 7.994842 4.832809 6.932983 6.050645 43 H 2.132291 8.009821 4.112010 6.554897 4.560611 44 H 2.795313 5.157571 2.687332 3.642207 2.566840 45 H 4.096933 4.596043 3.788576 2.556621 3.026875 46 H 4.243609 7.405492 6.247144 2.661315 3.059937 47 H 4.431360 8.590077 6.841763 3.892257 2.515894 48 H 3.072647 7.889564 5.747178 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282198 4.950987 4.296781 0.000000 40 H 4.743705 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821474 10.108632 7.363611 5.465892 42 H 11.090126 12.235568 13.915629 11.593421 9.509788 43 H 9.718459 11.143423 13.114945 11.547299 9.242493 44 H 6.059212 7.091798 9.038679 8.290256 6.108903 45 H 4.860867 5.513461 7.322380 6.659430 4.598364 46 H 5.801910 6.886821 8.469253 6.397765 4.060323 47 H 5.352690 6.962108 8.866997 7.550256 5.159947 48 H 6.692472 8.111261 9.929701 8.104858 5.718850 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967139 4.508150 0.000000 45 H 4.571872 7.185465 6.066513 1.770685 0.000000 46 H 3.490948 6.390442 6.053686 4.763552 4.408173 47 H 4.893986 6.873572 5.987127 4.914529 4.827107 48 H 3.557198 5.135110 4.549723 4.420181 4.743275 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779559593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000005 -0.000013 0.000015 Rot= 1.000000 0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000000205 -0.000000025 2 9 0.000000258 0.000000690 0.000000396 3 9 0.000000114 0.000000630 0.000000089 4 8 0.000000060 -0.000000046 -0.000000014 5 7 0.000000123 -0.000000068 0.000000439 6 7 0.000000459 -0.000000277 0.000000605 7 7 0.000000473 -0.000000325 0.000000755 8 7 -0.000000092 -0.000000117 -0.000000045 9 7 -0.000000513 -0.000001452 -0.000000750 10 6 0.000000294 -0.000000227 0.000000304 11 6 0.000000706 0.000000162 0.000000534 12 6 0.000000177 -0.000000087 0.000000260 13 6 0.000000038 0.000000385 0.000000101 14 6 0.000000033 0.000000336 -0.000000040 15 6 -0.000000179 0.000000584 -0.000000197 16 6 -0.000000054 0.000000183 -0.000000102 17 6 -0.000000098 -0.000000092 -0.000000243 18 6 -0.000000192 -0.000000230 -0.000000213 19 6 -0.000000369 -0.000001296 -0.000000557 20 6 -0.000000241 -0.000000476 -0.000000346 21 6 -0.000000236 -0.000000630 -0.000000451 22 6 -0.000000257 -0.000000932 -0.000000459 23 6 -0.000000373 -0.000000992 -0.000000506 24 6 -0.000000412 -0.000000791 -0.000000566 25 6 -0.000000331 -0.000000586 -0.000000398 26 6 0.000000073 0.000000501 0.000000199 27 6 0.000000184 0.000000441 0.000000031 28 6 -0.000000003 0.000000686 0.000000312 29 6 0.000000240 0.000000873 0.000000277 30 6 0.000000308 0.000000864 0.000000367 31 6 0.000000191 0.000000724 0.000000326 32 1 0.000000356 -0.000000544 0.000000507 33 1 0.000000438 0.000000265 0.000000585 34 1 -0.000000079 -0.000000036 -0.000000057 35 1 0.000000002 0.000000565 0.000000070 36 1 -0.000000141 -0.000000194 -0.000000254 37 1 -0.000000175 -0.000000628 -0.000000255 38 1 -0.000000291 -0.000001070 -0.000000422 39 1 -0.000000409 -0.000000888 -0.000000592 40 1 -0.000000302 -0.000000429 -0.000000421 41 1 -0.000000006 0.000000318 0.000000009 42 1 0.000000230 0.000001017 0.000000393 43 1 0.000000315 0.000001041 0.000000493 44 1 0.000000282 0.000000298 0.000000350 45 1 0.000000177 -0.000000031 0.000000318 46 1 -0.000000243 0.000000392 -0.000000321 47 1 -0.000000270 0.000000592 -0.000000303 48 1 -0.000000143 0.000000687 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000056 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 147 DE= -4.55D-12 DEPred=-2.98D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00283 0.00354 0.00377 0.00623 0.00825 Eigenvalues --- 0.00887 0.01055 0.01254 0.01660 0.01706 Eigenvalues --- 0.01835 0.01965 0.02041 0.02115 0.02129 Eigenvalues --- 0.02177 0.02191 0.02211 0.02228 0.02231 Eigenvalues --- 0.02238 0.02249 0.02262 0.02264 0.02279 Eigenvalues --- 0.02291 0.02308 0.02347 0.02387 0.02460 Eigenvalues --- 0.02523 0.02769 0.03341 0.03423 0.04432 Eigenvalues --- 0.04931 0.05090 0.05176 0.05549 0.05595 Eigenvalues --- 0.05625 0.06105 0.06643 0.07057 0.07308 Eigenvalues --- 0.07499 0.08479 0.08671 0.09598 0.12601 Eigenvalues --- 0.14989 0.15694 0.15864 0.15912 0.15975 Eigenvalues --- 0.15997 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16048 0.16091 0.16204 0.17416 0.18163 Eigenvalues --- 0.19149 0.19338 0.21099 0.21966 0.22247 Eigenvalues --- 0.22818 0.22970 0.23324 0.23590 0.23843 Eigenvalues --- 0.24072 0.24200 0.24776 0.24915 0.25016 Eigenvalues --- 0.25069 0.25131 0.25766 0.26146 0.26720 Eigenvalues --- 0.28207 0.29311 0.29614 0.30139 0.30975 Eigenvalues --- 0.33095 0.33735 0.34352 0.34536 0.34710 Eigenvalues --- 0.34735 0.34985 0.35123 0.35468 0.35517 Eigenvalues --- 0.35540 0.35573 0.35596 0.35644 0.35654 Eigenvalues --- 0.35994 0.36087 0.36258 0.36543 0.37442 Eigenvalues --- 0.38656 0.40669 0.40798 0.42754 0.43170 Eigenvalues --- 0.43515 0.44073 0.46000 0.46154 0.46676 Eigenvalues --- 0.47299 0.47570 0.47798 0.47896 0.48298 Eigenvalues --- 0.48577 0.49448 0.50730 0.52076 0.52198 Eigenvalues --- 0.52713 0.53959 0.54440 0.56984 0.60626 Eigenvalues --- 0.65782 0.67392 1.30079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.78767849D-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= 2.83211018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14052 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07446 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 -0.00000 0.00000 0.00001 0.00001 1.25575 D6 -0.85315 0.00000 0.00000 0.00001 0.00001 -0.85315 D7 -2.95112 -0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 0.00000 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0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 -0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 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0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 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 0.000025 0.000004 NO Predicted change in Energy=-1.764502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927009 6.670887 2 9 0 -1.997755 10.815097 2.821752 3 9 0 2.359736 9.388039 -0.061918 4 8 0 1.085623 8.421234 4.461230 5 7 0 1.126778 11.192977 5.092108 6 7 0 2.133678 10.914642 5.950885 7 7 0 2.715840 12.606081 4.574909 8 7 0 -0.490485 7.381935 6.489618 9 7 0 3.766034 4.254094 11.994212 10 6 0 3.058711 11.785209 5.601515 11 6 0 1.495602 12.200616 4.282502 12 6 0 -0.102808 10.427993 5.112371 13 6 0 -0.055575 9.191726 4.175584 14 6 0 -1.349484 8.336414 4.371340 15 6 0 -1.363222 7.113831 3.443054 16 6 0 -1.475576 7.878471 5.801366 17 6 0 -2.192677 7.231304 8.033132 18 6 0 -0.873237 7.015044 7.765428 19 6 0 2.984006 4.723219 11.281814 20 6 0 0.122013 6.432875 8.683170 21 6 0 -0.114153 6.374113 10.060769 22 6 0 0.817837 5.812383 10.915237 23 6 0 2.013700 5.303875 10.399542 24 6 0 2.264843 5.364913 9.026423 25 6 0 1.323781 5.925812 8.179836 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174694 9.300935 1.960736 28 6 0 1.276524 9.742009 0.653128 29 6 0 0.310457 10.530608 0.055140 30 6 0 -0.801525 10.887488 0.807239 31 6 0 -0.900507 10.445495 2.113007 32 1 0 4.012341 11.835271 6.108003 33 1 0 0.851235 12.602838 3.514215 34 1 0 0.925570 7.985647 5.320491 35 1 0 -2.207849 8.969394 4.137414 36 1 0 -2.742835 7.006197 8.933918 37 1 0 -1.027338 6.785490 10.475279 38 1 0 0.628401 5.772797 11.981486 39 1 0 3.192728 4.971106 8.628302 40 1 0 1.513372 5.968238 7.114583 41 1 0 1.952437 8.686506 2.392886 42 1 0 0.429437 10.854617 -0.971498 43 1 0 -1.592427 11.502731 0.395403 44 1 0 -0.928563 11.082707 4.834571 45 1 0 -0.245208 10.104484 6.142787 46 1 0 -0.478097 6.499645 3.616346 47 1 0 -2.251520 6.506137 3.627327 48 1 0 -1.372651 7.422602 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476903 3.880724 5.598390 2.842932 0.000000 6 N 5.963125 5.183640 6.207691 3.087811 1.352337 7 N 7.660955 5.338460 5.655331 4.492603 2.188487 8 N 2.551573 5.245160 7.420973 2.771032 4.369510 9 N 9.342946 12.664993 13.178973 9.016400 10.136706 10 C 7.242495 5.851157 6.189464 4.063207 2.083890 11 C 6.630861 4.031996 5.247028 3.805753 1.344183 12 C 4.116107 2.997934 5.823993 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806313 5.596183 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273318 17 C 1.718774 6.327721 9.534454 4.992161 5.946702 18 C 2.540405 6.335999 8.794917 4.090505 5.348068 19 C 8.188604 11.554287 12.281307 7.987461 9.144371 20 C 3.985330 7.619285 9.498261 4.765175 6.046805 21 C 4.700654 8.699061 10.847704 6.081530 7.031995 22 C 6.073185 9.922661 11.647347 6.966492 7.934423 23 C 6.759169 10.192558 11.235759 6.770731 7.977281 24 C 6.291674 9.293664 9.939441 5.618954 7.123227 25 C 4.977412 7.977892 8.999262 4.484626 6.108674 26 C 5.271429 2.370688 3.620220 2.358994 3.017031 27 C 6.426982 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832708 3.614266 2.349193 4.946107 5.145499 30 C 6.919363 2.344028 3.605184 4.795351 4.708692 31 C 5.605982 1.357526 4.059273 3.681915 3.680170 32 H 8.027208 6.925421 6.840174 4.788861 3.125869 33 H 6.817621 3.433986 5.039765 4.293901 2.133865 34 H 4.129602 4.774443 5.744028 0.976566 3.221741 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240265 10.612939 6.055110 6.874776 37 H 4.424469 8.703788 11.370051 6.580961 7.283179 38 H 6.770437 10.780641 12.692954 7.986083 8.780106 39 H 7.115401 9.737010 9.783818 5.805839 7.448792 40 H 4.918651 7.365355 7.994594 3.638742 5.615849 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112944 43 H 7.354136 2.554271 4.505625 5.761816 5.435905 44 H 4.186261 2.294826 6.136808 3.358537 2.074346 45 H 3.532784 3.821736 6.767376 2.726183 2.042325 46 H 4.196415 4.643691 5.470443 2.617548 5.175024 47 H 3.436250 4.390955 6.571116 3.936942 5.960281 48 H 4.593226 3.475723 4.882341 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421707 0.000000 9 N 9.140529 11.220724 7.629017 0.000000 10 C 1.317434 1.358423 5.724887 9.903765 0.000000 11 C 2.200994 1.318668 5.659998 11.303651 2.087024 12 C 2.437581 3.602458 3.365349 10.022210 3.475125 13 C 3.303477 4.415657 2.969721 10.005790 4.296302 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741402 6.934310 3.180426 10.373508 6.784852 16 C 4.718835 6.436028 1.300248 8.886053 5.988514 17 C 6.051452 8.058602 2.302734 7.749850 7.363959 18 C 5.247948 7.370250 1.381593 6.857718 6.549596 19 C 8.214351 10.353453 6.488913 1.157220 9.063282 20 C 5.621246 7.855840 2.467293 5.384142 6.838733 21 C 6.523825 8.771599 3.729671 4.825820 7.696231 22 C 7.239424 9.484540 4.874556 3.504900 8.302518 23 C 7.161399 9.367047 5.086922 2.591465 8.131470 24 C 6.346308 8.511985 4.253891 3.506460 7.319865 25 C 5.523818 7.717468 2.875533 4.827909 6.632514 26 C 4.034172 4.378972 4.429816 11.345651 4.667259 27 C 4.409648 4.486984 5.192895 11.526330 4.793371 28 C 5.493269 5.065067 6.538875 12.842704 5.642462 29 C 6.183157 5.524651 7.208201 13.923975 6.315789 30 C 5.922267 5.433300 6.683942 13.784516 6.220322 31 C 4.914843 4.879247 5.358007 12.559787 5.444256 32 H 2.098004 2.150684 6.344547 9.601165 1.080948 33 H 3.229866 2.145189 6.157196 12.251854 3.146155 34 H 3.230469 5.010925 1.933013 8.156671 4.366456 35 H 5.091318 6.136743 3.316961 10.938492 6.148907 36 H 6.924941 8.953033 3.344976 7.700964 8.222031 37 H 6.892899 9.094230 4.065643 5.629524 8.089905 38 H 8.066757 10.291188 5.831110 3.485880 9.097226 39 H 6.604223 8.657382 4.894091 3.488859 7.457305 40 H 5.119168 7.208109 2.530724 5.641237 6.206013 41 H 4.201999 4.550503 4.944996 10.729439 4.595770 42 H 7.129336 6.249632 8.280944 14.926802 7.140279 43 H 6.715139 6.103017 7.438729 14.689731 6.986879 44 H 3.263698 3.958505 4.077598 10.951240 4.120687 45 H 2.520373 4.181391 2.755489 9.195450 3.746157 46 H 5.635924 6.957632 3.005709 9.656282 6.662364 47 H 6.638056 7.923502 3.472892 10.549285 7.743679 48 H 6.092837 6.951970 4.187346 11.338540 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976453 2.526698 1.506845 2.481720 17 C 7.236345 4.808037 4.826089 3.916754 4.665900 18 C 6.680743 4.390956 4.277089 3.673236 4.351180 19 C 10.349742 8.951809 8.927771 8.921264 9.276830 20 C 7.383729 5.363033 5.287828 4.937675 5.488938 21 C 8.362285 6.396930 6.525165 6.143799 6.775065 22 C 9.233745 7.471592 7.589843 7.341021 7.892040 23 C 9.233181 7.660964 7.624626 7.539663 7.941805 24 C 8.356037 6.823515 6.599960 6.600225 6.884445 25 C 7.388632 5.631530 5.348162 5.240419 5.573910 26 C 3.311829 2.515273 1.525467 2.537207 2.998824 27 C 3.728502 3.582608 2.535950 3.621159 3.663565 28 C 4.389202 4.717836 3.805916 4.764107 4.653952 29 C 4.697242 5.075126 4.347948 5.118543 5.094460 30 C 4.367900 4.385602 3.844191 4.417132 4.637188 31 C 3.678110 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633790 7.634831 33 H 1.080397 2.862560 3.591017 4.876494 5.919297 34 H 4.378164 2.658182 1.930824 2.489939 3.086001 35 H 4.917051 2.740302 2.164063 1.091867 2.153751 36 H 8.159779 5.769112 5.885545 4.952577 5.662553 37 H 8.604609 6.548539 6.813255 6.306125 7.047895 38 H 10.066938 8.330082 8.549210 8.270338 8.869598 39 H 8.604186 7.280106 6.942031 7.076632 7.227361 40 H 6.845694 5.148816 4.635751 4.618397 4.802844 41 H 4.016008 3.827847 2.732284 3.865169 3.817035 42 H 5.527471 6.121990 5.430737 6.168617 6.057671 43 H 5.013233 5.061997 4.689609 5.088483 5.348192 44 H 2.725999 1.089814 2.184532 2.816715 4.228147 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452703 2.418696 25 C 4.160096 3.753840 2.486976 3.718177 1.398108 26 C 3.869724 6.254605 5.764202 10.295906 6.771166 27 C 4.878296 7.245451 6.566108 10.540948 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988851 8.556218 12.919436 9.553524 30 C 5.869398 8.216844 7.963502 12.729696 9.095427 31 C 4.530376 6.859199 6.612004 11.484811 7.766190 32 H 6.772557 7.962719 7.060490 8.854777 7.138069 33 H 5.741494 7.651104 7.229803 11.268216 8.081974 34 H 2.451169 4.201300 3.186769 7.100561 3.790042 35 H 2.120158 4.265888 4.331646 9.799377 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786972 6.927985 42 H 7.639254 10.054215 9.631883 13.937845 10.623508 43 H 6.509481 8.771562 8.658743 13.616881 9.865588 44 H 3.391319 5.163534 5.013868 9.865000 6.126693 45 H 2.566224 3.952367 3.545705 8.111438 4.479856 46 H 2.769555 4.794071 4.199602 8.596583 5.102675 47 H 2.685485 4.465473 4.391188 9.443552 5.585746 48 H 3.436835 5.699227 5.407532 10.257522 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035570 9.075596 9.032091 7.931295 6.723579 27 C 8.708499 9.616674 9.375173 8.161166 7.077491 28 C 10.088628 10.998328 10.734665 9.499885 8.439011 29 C 10.842940 11.851615 11.714368 10.535081 9.393702 30 C 10.318472 11.425876 11.450524 10.366119 9.137304 31 C 8.964453 10.094438 10.178188 9.144784 7.885518 32 H 7.904212 8.342034 8.066660 7.310025 6.814877 33 H 9.087704 10.044228 10.101184 9.207078 8.159288 34 H 5.113541 6.002988 5.845741 4.732424 3.546455 35 H 6.797439 8.066001 8.394745 7.543186 6.170654 36 H 2.929043 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271299 9.065228 8.692093 7.425253 6.442470 42 H 11.919787 12.917795 12.752301 11.552662 10.432635 43 H 11.041165 12.200669 12.309052 11.271461 10.010179 44 H 7.081474 8.234120 8.545216 7.775773 6.546558 45 H 5.411416 6.506033 6.802093 6.089273 4.906382 46 H 6.455912 7.444836 7.324661 6.170921 4.939786 47 H 6.780482 7.938253 8.093233 7.130930 5.817636 48 H 7.837402 8.942075 8.944596 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638038 5.628049 6.451519 7.214101 7.222860 33 H 3.154582 3.663398 4.068295 4.068387 3.605795 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044226 4.092298 36 H 7.308900 8.320945 9.602676 10.028797 9.212818 37 H 8.334122 9.147342 10.513013 11.153246 10.504684 38 H 10.051029 10.637746 12.021081 12.844282 12.372088 39 H 8.156044 8.202214 9.488770 10.616716 10.588988 40 H 5.909369 6.146846 7.486511 8.491052 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649656 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672601 3.194832 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996793 4.958489 0.000000 35 H 2.825994 7.126517 4.790437 3.490808 0.000000 36 H 7.857975 8.771440 8.579797 5.241505 5.210259 37 H 9.129037 8.364912 9.264286 5.641460 6.806730 38 H 11.025359 9.094088 10.880891 7.025231 8.932637 39 H 9.443123 7.358018 9.480496 5.016880 8.082117 40 H 7.133611 6.456015 7.577532 2.763009 5.631870 41 H 3.363282 5.287724 4.219915 3.180649 4.520109 42 H 3.383830 7.994887 4.832785 6.932983 6.050647 43 H 2.132291 8.009857 4.112020 6.554897 4.560613 44 H 2.795306 5.157569 2.687344 3.642212 2.566845 45 H 4.096929 4.596038 3.788582 2.556630 3.026864 46 H 4.243606 7.405492 6.247121 2.661314 3.059937 47 H 4.431359 8.590074 6.841757 3.892255 2.515895 48 H 3.072644 7.889575 5.747164 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821452 10.108612 7.363622 5.465911 42 H 11.090127 12.235551 13.915613 11.593431 9.509802 43 H 9.718461 11.143410 13.114936 11.547314 9.242509 44 H 6.059222 7.091786 9.038677 8.290302 6.108953 45 H 4.860857 5.513432 7.322371 6.659486 4.598426 46 H 5.801914 6.886824 8.469251 6.397741 4.060296 47 H 5.352696 6.962119 8.867001 7.550226 5.159913 48 H 6.692476 8.111262 9.929699 8.104842 5.718833 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490948 6.390439 6.053683 4.763555 4.408175 47 H 4.893987 6.873573 5.987127 4.914534 4.827103 48 H 3.557201 5.135109 4.549720 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781039847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000010 0.000008 -0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3596 3429. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3460. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1399 615. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000220 -0.000000056 2 9 0.000000345 0.000000675 0.000000349 3 9 0.000000148 0.000000622 0.000000072 4 8 0.000000061 0.000000020 0.000000005 5 7 0.000000336 0.000000266 0.000000172 6 7 0.000000447 -0.000000335 0.000000566 7 7 0.000000266 -0.000000148 0.000000593 8 7 -0.000000247 0.000000034 -0.000000292 9 7 -0.000000585 -0.000001403 -0.000000804 10 6 0.000000395 -0.000000495 0.000000525 11 6 0.000000459 0.000000023 0.000000622 12 6 0.000000223 -0.000000115 0.000000262 13 6 -0.000000042 0.000000373 0.000000078 14 6 -0.000000019 0.000000344 0.000000039 15 6 -0.000000189 0.000000601 -0.000000151 16 6 0.000000070 0.000000071 -0.000000059 17 6 -0.000000269 -0.000000073 -0.000000220 18 6 -0.000000095 -0.000000234 -0.000000284 19 6 -0.000000211 -0.000001387 -0.000000420 20 6 -0.000000234 -0.000000499 -0.000000239 21 6 -0.000000259 -0.000000667 -0.000000393 22 6 -0.000000336 -0.000000921 -0.000000468 23 6 -0.000000424 -0.000000964 -0.000000559 24 6 -0.000000371 -0.000000784 -0.000000580 25 6 -0.000000268 -0.000000567 -0.000000458 26 6 0.000000076 0.000000493 0.000000230 27 6 0.000000198 0.000000422 0.000000052 28 6 0.000000004 0.000000663 0.000000337 29 6 0.000000228 0.000000895 0.000000240 30 6 0.000000311 0.000000865 0.000000375 31 6 0.000000076 0.000000749 0.000000388 32 1 0.000000442 -0.000000538 0.000000516 33 1 0.000000512 0.000000245 0.000000710 34 1 -0.000000034 -0.000000097 -0.000000066 35 1 0.000000014 0.000000537 0.000000071 36 1 -0.000000153 -0.000000196 -0.000000206 37 1 -0.000000179 -0.000000662 -0.000000265 38 1 -0.000000303 -0.000001104 -0.000000409 39 1 -0.000000388 -0.000000848 -0.000000585 40 1 -0.000000292 -0.000000387 -0.000000421 41 1 -0.000000007 0.000000306 0.000000006 42 1 0.000000234 0.000001020 0.000000391 43 1 0.000000329 0.000001046 0.000000499 44 1 0.000000266 0.000000290 0.000000366 45 1 0.000000195 -0.000000012 0.000000300 46 1 -0.000000252 0.000000385 -0.000000328 47 1 -0.000000253 0.000000590 -0.000000316 48 1 -0.000000145 0.000000682 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000041 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 148 DE= 3.64D-11 DEPred=-1.76D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00377 0.00393 0.00625 0.00824 Eigenvalues --- 0.00886 0.01053 0.01255 0.01660 0.01707 Eigenvalues --- 0.01835 0.01965 0.02044 0.02115 0.02129 Eigenvalues --- 0.02177 0.02191 0.02211 0.02228 0.02231 Eigenvalues --- 0.02238 0.02249 0.02263 0.02264 0.02279 Eigenvalues --- 0.02291 0.02308 0.02348 0.02390 0.02461 Eigenvalues --- 0.02523 0.02765 0.03341 0.03424 0.04429 Eigenvalues --- 0.04931 0.05097 0.05173 0.05549 0.05596 Eigenvalues --- 0.05625 0.06104 0.06643 0.07061 0.07319 Eigenvalues --- 0.07487 0.08479 0.08670 0.09599 0.12601 Eigenvalues --- 0.14988 0.15695 0.15864 0.15910 0.15975 Eigenvalues --- 0.15997 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16048 0.16091 0.16203 0.17416 0.18166 Eigenvalues --- 0.19155 0.19337 0.21073 0.21970 0.22257 Eigenvalues --- 0.22824 0.22970 0.23315 0.23594 0.23832 Eigenvalues --- 0.24072 0.24196 0.24776 0.24913 0.25014 Eigenvalues --- 0.25073 0.25129 0.25765 0.26144 0.26731 Eigenvalues --- 0.28208 0.29312 0.29614 0.30138 0.30989 Eigenvalues --- 0.33095 0.33739 0.34359 0.34537 0.34710 Eigenvalues --- 0.34736 0.34988 0.35125 0.35469 0.35517 Eigenvalues --- 0.35541 0.35573 0.35597 0.35644 0.35656 Eigenvalues --- 0.35993 0.36083 0.36259 0.36542 0.37438 Eigenvalues --- 0.38683 0.40672 0.40816 0.42761 0.43184 Eigenvalues --- 0.43512 0.44099 0.46000 0.46154 0.46682 Eigenvalues --- 0.47301 0.47551 0.47795 0.47896 0.48308 Eigenvalues --- 0.48576 0.49444 0.50736 0.52090 0.52234 Eigenvalues --- 0.52750 0.53973 0.54456 0.57003 0.60666 Eigenvalues --- 0.65830 0.67417 1.30128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.62069199D-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= 2.83494406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.075052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927011 6.670889 2 9 0 -1.997751 10.815100 2.821754 3 9 0 2.359735 9.388033 -0.061919 4 8 0 1.085624 8.421230 4.461230 5 7 0 1.126781 11.192980 5.092103 6 7 0 2.133690 10.914640 5.950869 7 7 0 2.715833 12.606091 4.574899 8 7 0 -0.490485 7.381937 6.489621 9 7 0 3.766030 4.254088 11.994214 10 6 0 3.058717 11.785212 5.601495 11 6 0 1.495594 12.200625 4.282501 12 6 0 -0.102803 10.427992 5.112372 13 6 0 -0.055573 9.191725 4.175586 14 6 0 -1.349484 8.336416 4.371343 15 6 0 -1.363224 7.113832 3.443057 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192678 7.231306 8.033134 18 6 0 -0.873238 7.015045 7.765430 19 6 0 2.984002 4.723214 11.281816 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114162 6.374097 10.060769 22 6 0 0.817827 5.812366 10.915237 23 6 0 2.013697 5.303872 10.399544 24 6 0 2.264848 5.364926 9.026427 25 6 0 1.323787 5.925827 8.179840 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174694 9.300932 1.960736 28 6 0 1.276524 9.742005 0.653128 29 6 0 0.310458 10.530605 0.055140 30 6 0 -0.801522 10.887488 0.807240 31 6 0 -0.900504 10.445496 2.113009 32 1 0 4.012353 11.835274 6.107974 33 1 0 0.851218 12.602851 3.514223 34 1 0 0.925571 7.985645 5.320491 35 1 0 -2.207847 8.969396 4.137417 36 1 0 -2.742837 7.006199 8.933919 37 1 0 -1.027353 6.785462 10.475279 38 1 0 0.628385 5.772767 11.981485 39 1 0 3.192739 4.971131 8.628308 40 1 0 1.513384 5.968264 7.114589 41 1 0 1.952437 8.686501 2.392885 42 1 0 0.429437 10.854614 -0.971498 43 1 0 -1.592424 11.502731 0.395405 44 1 0 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6.327721 9.534454 4.992162 5.946707 18 C 2.540405 6.335999 8.794918 4.090506 5.348074 19 C 8.188604 11.554288 12.281310 7.987463 9.144380 20 C 3.985330 7.619285 9.498262 4.765176 6.046812 21 C 4.700653 8.699066 10.847709 6.081536 7.032014 22 C 6.073184 9.922665 11.647353 6.966498 7.934441 23 C 6.759169 10.192558 11.235761 6.770733 7.977289 24 C 6.291675 9.293660 9.939438 5.618950 7.123224 25 C 4.977413 7.977887 8.999259 4.484621 6.108669 26 C 5.271430 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832708 3.614266 2.349193 4.946106 5.145495 30 C 6.919362 2.344028 3.605184 4.795351 4.708686 31 C 5.605982 1.357526 4.059273 3.681915 3.680166 32 H 8.027220 6.925412 6.840155 4.788862 3.125869 33 H 6.817616 3.433976 5.039789 4.293917 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221745 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240265 10.612939 6.055111 6.874782 37 H 4.424468 8.703797 11.370060 6.580972 7.283206 38 H 6.770436 10.780648 12.692963 7.986092 8.780130 39 H 7.115402 9.737003 9.783812 5.805830 7.448781 40 H 4.918652 7.365346 7.994586 3.638728 5.615832 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112940 43 H 7.354135 2.554271 4.505625 5.761816 5.435899 44 H 4.186257 2.294826 6.136811 3.358537 2.074346 45 H 3.532789 3.821738 6.767376 2.726182 2.042325 46 H 4.196413 4.643692 5.470443 2.617547 5.175026 47 H 3.436248 4.390955 6.571116 3.936941 5.960282 48 H 4.593225 3.475724 4.882340 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421715 0.000000 9 N 9.140542 11.220745 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903786 0.000000 11 C 2.200994 1.318668 5.660003 11.303665 2.087024 12 C 2.437582 3.602458 3.365347 10.022211 3.475126 13 C 3.303474 4.415659 2.969720 10.005792 4.296301 14 C 4.612444 5.899014 2.477097 10.046992 5.730594 15 C 5.741400 6.934313 3.180426 10.373508 6.784852 16 C 4.718841 6.436032 1.300248 8.886053 5.988520 17 C 6.051466 8.058610 2.302734 7.749851 7.363972 18 C 5.247961 7.370259 1.381593 6.857718 6.549609 19 C 8.214365 10.353473 6.488914 1.157220 9.063302 20 C 5.621259 7.855853 2.467293 5.384142 6.838749 21 C 6.523853 8.771625 3.729673 4.825820 7.696263 22 C 7.239451 9.484568 4.874557 3.504900 8.302550 23 C 7.161413 9.367064 5.086923 2.591465 8.131489 24 C 6.346305 8.511990 4.253890 3.506461 7.319868 25 C 5.523814 7.717469 2.875531 4.827910 6.632514 26 C 4.034163 4.378970 4.429816 11.345653 4.667251 27 C 4.409636 4.486985 5.192895 11.526332 4.793362 28 C 5.493256 5.065065 6.538875 12.842706 5.642450 29 C 6.183144 5.524644 7.208201 13.923977 6.315775 30 C 5.922257 5.433290 6.683942 13.784517 6.220309 31 C 4.914835 4.879239 5.358007 12.559788 5.444246 32 H 2.098004 2.150684 6.344557 9.601191 1.080948 33 H 3.229866 2.145189 6.157199 12.251866 3.146155 34 H 3.230471 5.010935 1.933014 8.156672 4.366462 35 H 5.091319 6.136740 3.316960 10.938492 6.148906 36 H 6.924956 8.953040 3.344976 7.700965 8.222046 37 H 6.892938 9.094265 4.065646 5.629524 8.089947 38 H 8.066792 10.291223 5.831112 3.485881 9.097268 39 H 6.604209 8.657378 4.894089 3.488859 7.457296 40 H 5.119147 7.208097 2.530721 5.641237 6.205997 41 H 4.201988 4.550510 4.944997 10.729442 4.595764 42 H 7.129323 6.249624 8.280944 14.926804 7.140264 43 H 6.715129 6.103004 7.438729 14.689733 6.986865 44 H 3.263700 3.958503 4.077594 10.951239 4.120688 45 H 2.520376 4.181391 2.755488 9.195448 3.746159 46 H 5.635923 6.957638 3.005709 9.656283 6.662365 47 H 6.638057 7.923504 3.472892 10.549285 7.743680 48 H 6.092833 6.951970 4.187346 11.338541 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895165 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481719 17 C 7.236348 4.808038 4.826089 3.916754 4.665898 18 C 6.680748 4.390956 4.277090 3.673236 4.351179 19 C 10.349756 8.951810 8.927772 8.921265 9.276830 20 C 7.383737 5.363033 5.287828 4.937675 5.488937 21 C 8.362304 6.396939 6.525171 6.143801 6.775064 22 C 9.233765 7.471600 7.589848 7.341023 7.892039 23 C 9.233193 7.660964 7.624627 7.539663 7.941805 24 C 8.356038 6.823507 6.599955 6.600224 6.884447 25 C 7.388631 5.631520 5.348157 5.240417 5.573913 26 C 3.311832 2.515273 1.525467 2.537207 2.998825 27 C 3.728510 3.582608 2.535950 3.621159 3.663565 28 C 4.389208 4.717836 3.805916 4.764107 4.653951 29 C 4.697243 5.075127 4.347948 5.118542 5.094460 30 C 4.367895 4.385602 3.844191 4.417132 4.637188 31 C 3.678105 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222116 6.633791 7.634830 33 H 1.080397 2.862559 3.591024 4.876496 5.919303 34 H 4.378174 2.658182 1.930824 2.489939 3.086001 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159782 5.769113 5.885546 4.952576 5.662551 37 H 8.604635 6.548556 6.813266 6.306129 7.047892 38 H 10.066964 8.330094 8.549219 8.270340 8.869595 39 H 8.604181 7.280092 6.942023 7.076630 7.227365 40 H 6.845682 5.148797 4.635738 4.618393 4.802848 41 H 4.016020 3.827847 2.732284 3.865169 3.817035 42 H 5.527471 6.121990 5.430737 6.168616 6.057671 43 H 5.013225 5.061997 4.689609 5.088483 5.348192 44 H 2.725996 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069630 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883324 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566109 10.540950 7.384107 28 C 6.127901 8.532494 7.914710 11.877405 8.761555 29 C 6.575930 8.988851 8.556218 12.919438 9.553525 30 C 5.869397 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612005 11.484813 7.766190 32 H 6.772565 7.962736 7.060507 8.854803 7.138089 33 H 5.741493 7.651101 7.229805 11.268227 8.081979 34 H 2.451170 4.201302 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786974 6.927987 42 H 7.639254 10.054215 9.631883 13.937847 10.623509 43 H 6.509481 8.771561 8.658743 13.616882 9.865588 44 H 3.391315 5.163531 5.013864 9.864998 6.126690 45 H 2.566226 3.952370 3.545705 8.111436 4.479855 46 H 2.769555 4.794069 4.199601 8.596583 5.102675 47 H 2.685485 4.465471 4.391187 9.443553 5.585746 48 H 3.436835 5.699225 5.407532 10.257522 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075601 9.032092 7.931291 6.723574 27 C 8.708505 9.616680 9.375175 8.161162 7.077487 28 C 10.088633 10.998334 10.734667 9.499881 8.439007 29 C 10.842946 11.851620 11.714370 10.535078 9.393698 30 C 10.318477 11.425881 11.450525 10.366116 9.137300 31 C 8.964459 10.094443 10.178189 9.144780 7.885513 32 H 7.904250 8.342074 8.066685 7.310030 6.814879 33 H 9.087717 10.044243 10.101193 9.207079 8.159287 34 H 5.113548 6.002994 5.845743 4.732419 3.546450 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246078 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065234 8.692095 7.425250 6.442466 42 H 11.919793 12.917801 12.752302 11.552658 10.432631 43 H 11.041170 12.200674 12.309053 11.271458 10.010174 44 H 7.081479 8.234124 8.545214 7.775763 6.546546 45 H 5.411425 6.506040 6.802091 6.089261 4.906370 46 H 6.455910 7.444834 7.324662 6.170924 4.939789 47 H 6.780478 7.938249 8.093233 7.130934 5.817641 48 H 7.837401 8.942074 8.944596 7.837217 6.554285 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638028 5.628035 6.451502 7.214082 7.222844 33 H 3.154593 3.663418 4.068315 4.068400 3.605798 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028797 9.212818 37 H 8.334132 9.147352 10.513022 11.153256 10.504693 38 H 10.051037 10.637754 12.021090 12.844291 12.372096 39 H 8.156037 8.202207 9.488763 10.616709 10.588980 40 H 5.909358 6.146836 7.486501 8.491043 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968196 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672601 3.194832 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482854 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996798 4.958500 0.000000 35 H 2.825994 7.126517 4.790432 3.490808 0.000000 36 H 7.857975 8.771460 8.579793 5.241507 5.210259 37 H 9.129047 8.364961 9.264304 5.641470 6.806734 38 H 11.025367 9.094138 10.880911 7.025239 8.932640 39 H 9.443116 7.358010 9.480493 5.016872 8.082114 40 H 7.133601 6.455999 7.577522 2.762994 5.631866 41 H 3.363282 5.287713 4.219938 3.180649 4.520109 42 H 3.383830 7.994867 4.832797 6.932983 6.050647 43 H 2.132291 8.009841 4.112016 6.554897 4.560612 44 H 2.795307 5.157570 2.687337 3.642211 2.566842 45 H 4.096930 4.596041 3.788579 2.556628 3.026868 46 H 4.243607 7.405492 6.247131 2.661314 3.059937 47 H 4.431359 8.590075 6.841760 3.892255 2.515895 48 H 3.072645 7.889570 5.747171 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108620 7.363615 5.465900 42 H 11.090127 12.235560 13.915621 11.593424 9.509793 43 H 9.718461 11.143419 13.114943 11.547307 9.242500 44 H 6.059218 7.091798 9.038686 8.290287 6.108933 45 H 4.860861 5.513450 7.322383 6.659469 4.598403 46 H 5.801912 6.886820 8.469248 6.397746 4.060303 47 H 5.352693 6.962112 8.866995 7.550233 5.159923 48 H 6.692474 8.111261 9.929697 8.104844 5.718836 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763553 4.408174 47 H 4.893987 6.873572 5.987126 4.914531 4.827104 48 H 3.557201 5.135109 4.549720 4.420179 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779053015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000010 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3507 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2410 2232. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000203 -0.000000079 2 9 0.000000253 0.000000705 0.000000385 3 9 0.000000084 0.000000644 0.000000118 4 8 -0.000000030 0.000000065 0.000000015 5 7 0.000000208 -0.000000190 0.000000493 6 7 0.000000208 -0.000000154 0.000000367 7 7 0.000000670 -0.000000144 0.000000644 8 7 -0.000000116 -0.000000114 -0.000000096 9 7 -0.000000514 -0.000001435 -0.000000745 10 6 0.000000380 -0.000000325 0.000000484 11 6 0.000000471 -0.000000024 0.000000621 12 6 0.000000255 0.000000114 0.000000313 13 6 0.000000107 0.000000308 0.000000101 14 6 -0.000000012 0.000000386 -0.000000034 15 6 -0.000000185 0.000000522 -0.000000222 16 6 -0.000000131 0.000000193 -0.000000129 17 6 -0.000000086 -0.000000130 -0.000000212 18 6 -0.000000174 -0.000000218 -0.000000211 19 6 -0.000000270 -0.000001358 -0.000000475 20 6 -0.000000239 -0.000000494 -0.000000340 21 6 -0.000000227 -0.000000657 -0.000000412 22 6 -0.000000353 -0.000000876 -0.000000385 23 6 -0.000000439 -0.000000948 -0.000000575 24 6 -0.000000381 -0.000000823 -0.000000652 25 6 -0.000000349 -0.000000568 -0.000000408 26 6 0.000000112 0.000000468 0.000000162 27 6 0.000000049 0.000000473 0.000000134 28 6 0.000000110 0.000000664 0.000000211 29 6 0.000000213 0.000000875 0.000000316 30 6 0.000000257 0.000000881 0.000000388 31 6 0.000000263 0.000000655 0.000000327 32 1 0.000000385 -0.000000529 0.000000513 33 1 0.000000458 0.000000253 0.000000582 34 1 -0.000000064 -0.000000043 -0.000000112 35 1 0.000000043 0.000000518 0.000000087 36 1 -0.000000151 -0.000000182 -0.000000235 37 1 -0.000000160 -0.000000605 -0.000000260 38 1 -0.000000265 -0.000001052 -0.000000426 39 1 -0.000000406 -0.000000900 -0.000000581 40 1 -0.000000311 -0.000000445 -0.000000406 41 1 -0.000000002 0.000000307 0.000000015 42 1 0.000000246 0.000001025 0.000000372 43 1 0.000000323 0.000001050 0.000000484 44 1 0.000000311 0.000000245 0.000000422 45 1 0.000000193 -0.000000033 0.000000237 46 1 -0.000000254 0.000000395 -0.000000322 47 1 -0.000000255 0.000000602 -0.000000310 48 1 -0.000000150 0.000000695 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000061 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 149 DE= -2.09D-11 DEPred=-4.08D-12 R= 5.13D+00 Trust test= 5.13D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00247 0.00287 0.00377 0.00646 0.00831 Eigenvalues --- 0.00891 0.01077 0.01256 0.01661 0.01708 Eigenvalues --- 0.01835 0.01963 0.02036 0.02115 0.02129 Eigenvalues --- 0.02177 0.02191 0.02211 0.02228 0.02232 Eigenvalues --- 0.02238 0.02249 0.02262 0.02264 0.02279 Eigenvalues --- 0.02292 0.02308 0.02346 0.02383 0.02460 Eigenvalues --- 0.02522 0.02778 0.03341 0.03425 0.04442 Eigenvalues --- 0.04936 0.05071 0.05179 0.05551 0.05595 Eigenvalues --- 0.05625 0.06112 0.06643 0.07046 0.07303 Eigenvalues --- 0.07581 0.08479 0.08666 0.09611 0.12603 Eigenvalues --- 0.14990 0.15706 0.15864 0.15921 0.15975 Eigenvalues --- 0.15997 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16048 0.16124 0.16241 0.17415 0.18158 Eigenvalues --- 0.19147 0.19408 0.21259 0.21969 0.22287 Eigenvalues --- 0.22853 0.22968 0.23439 0.23591 0.23830 Eigenvalues --- 0.24083 0.24231 0.24777 0.24933 0.25032 Eigenvalues --- 0.25058 0.25126 0.25766 0.26150 0.26763 Eigenvalues --- 0.28275 0.29315 0.29611 0.30146 0.31008 Eigenvalues --- 0.33093 0.33740 0.34358 0.34541 0.34710 Eigenvalues --- 0.34736 0.34990 0.35126 0.35470 0.35518 Eigenvalues --- 0.35541 0.35575 0.35597 0.35647 0.35657 Eigenvalues --- 0.35996 0.36092 0.36262 0.36545 0.37454 Eigenvalues --- 0.38692 0.40662 0.40919 0.42772 0.43249 Eigenvalues --- 0.43506 0.44209 0.46000 0.46156 0.46721 Eigenvalues --- 0.47301 0.47590 0.47792 0.47898 0.48385 Eigenvalues --- 0.48578 0.49469 0.50735 0.52088 0.52289 Eigenvalues --- 0.52832 0.53985 0.54585 0.57522 0.60850 Eigenvalues --- 0.66396 0.67418 1.30392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.55220557D-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= 2.47002742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.12600 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00003 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.228321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927006 6.670887 2 9 0 -1.997771 10.815083 2.821735 3 9 0 2.359749 9.388056 -0.061906 4 8 0 1.085618 8.421251 4.461236 5 7 0 1.126763 11.192976 5.092125 6 7 0 2.133624 10.914658 5.950952 7 7 0 2.715859 12.606048 4.574945 8 7 0 -0.490486 7.381933 6.489611 9 7 0 3.766052 4.254099 11.994192 10 6 0 3.058680 11.785205 5.601592 11 6 0 1.495629 12.200584 4.282501 12 6 0 -0.102830 10.428003 5.112365 13 6 0 -0.055585 9.191731 4.175582 14 6 0 -1.349489 8.336411 4.371335 15 6 0 -1.363217 7.113828 3.443048 16 6 0 -1.475580 7.878467 5.801360 17 6 0 -2.192673 7.231305 8.033131 18 6 0 -0.873234 7.015045 7.765423 19 6 0 2.984021 4.723223 11.281796 20 6 0 0.122019 6.432877 8.683161 21 6 0 -0.114116 6.374172 10.060769 22 6 0 0.817877 5.812443 10.915234 23 6 0 2.013711 5.303878 10.399527 24 6 0 2.264823 5.364858 9.026400 25 6 0 1.323759 5.925759 8.179816 26 6 0 0.065305 9.651163 2.725977 27 6 0 1.174695 9.300945 1.960740 28 6 0 1.276530 9.742018 0.653133 29 6 0 0.310461 10.530609 0.055138 30 6 0 -0.801528 10.887482 0.807229 31 6 0 -0.900515 10.445489 2.112997 32 1 0 4.012290 11.835275 6.108118 33 1 0 0.851297 12.602787 3.514174 34 1 0 0.925562 7.985659 5.320494 35 1 0 -2.207857 8.969385 4.137408 36 1 0 -2.742827 7.006198 8.933919 37 1 0 -1.027277 6.785596 10.475285 38 1 0 0.628467 5.772903 11.981490 39 1 0 3.192686 4.971007 8.628271 40 1 0 1.513325 5.968141 7.114557 41 1 0 1.952440 8.686522 2.392896 42 1 0 0.429446 10.854619 -0.971500 43 1 0 -1.592432 11.502718 0.395388 44 1 0 -0.928576 11.082721 4.834547 45 1 0 -0.245252 10.104497 6.142778 46 1 0 -0.478087 6.499649 3.616340 47 1 0 -2.251510 6.506127 3.627321 48 1 0 -1.372648 7.422600 2.396448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910702 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650603 4.233873 4.797597 0.000000 5 N 5.476887 3.880745 5.598395 2.842917 0.000000 6 N 5.963082 5.183661 6.207745 3.087823 1.352337 7 N 7.660941 5.338502 5.655322 4.492565 2.188486 8 N 2.551573 5.245164 7.420967 2.771027 4.369498 9 N 9.342945 12.664997 13.178949 9.016391 10.136686 10 C 7.242458 5.851191 6.189510 4.063198 2.083890 11 C 6.630861 4.032033 5.246989 3.805709 1.344183 12 C 4.116102 2.997935 5.823991 2.421453 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498595 14 C 2.846560 2.994218 5.875205 2.438243 3.848548 15 C 3.699064 3.806308 5.596186 2.956832 5.055581 16 C 1.735330 4.215989 7.167043 2.941136 4.273309 17 C 1.718775 6.327725 9.534451 4.992154 5.946680 18 C 2.540405 6.336002 8.794910 4.090497 5.348048 19 C 8.188603 11.554291 12.281285 7.987452 9.144351 20 C 3.985330 7.619289 9.498249 4.765166 6.046784 21 C 4.700656 8.699049 10.847675 6.081501 7.031932 22 C 6.073187 9.922651 11.647316 6.966466 7.934364 23 C 6.759168 10.192562 11.235740 6.770722 7.977260 24 C 6.291671 9.293682 9.939438 5.618966 7.123248 25 C 4.977408 7.977912 8.999264 4.484643 6.108700 26 C 5.271430 2.370688 3.620219 2.358993 3.017041 27 C 6.426982 3.619180 2.345856 2.652221 3.658914 28 C 7.589229 4.071283 1.345338 4.035161 4.672511 29 C 7.832712 3.614266 2.349193 4.946106 5.145514 30 C 6.919368 2.344028 3.605184 4.795350 4.708711 31 C 5.605985 1.357527 4.059272 3.681914 3.680189 32 H 8.027159 6.925456 6.840246 4.788861 3.125869 33 H 6.817642 3.434027 5.039670 4.293842 2.133864 34 H 4.129594 4.774444 5.744026 0.976566 3.221726 35 H 2.845342 2.276342 6.218726 3.354444 4.120137 36 H 2.454350 7.240270 10.612936 6.055102 6.874752 37 H 4.424473 8.703761 11.370011 6.580918 7.283083 38 H 6.770441 10.780622 12.692913 7.986047 8.780025 39 H 7.115396 9.737039 9.783827 5.805867 7.448843 40 H 4.918643 7.365390 7.994615 3.638790 5.615920 41 H 6.570624 4.507643 2.585363 2.258269 3.774903 42 H 8.864415 4.503506 2.589255 5.988861 6.112960 43 H 7.354143 2.554271 4.505625 5.761816 5.435927 44 H 4.186277 2.294824 6.136793 3.358536 2.074348 45 H 3.532762 3.821725 6.767379 2.726191 2.042323 46 H 4.196422 4.643685 5.470439 2.617552 5.175017 47 H 3.436260 4.390951 6.571120 3.936945 5.960279 48 H 4.593232 3.475714 4.882347 3.362101 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433538 6.421680 0.000000 9 N 9.140494 11.220659 7.629015 0.000000 10 C 1.317434 1.358423 5.724855 9.903700 0.000000 11 C 2.200993 1.318668 5.659981 11.303611 2.087024 12 C 2.437579 3.602458 3.365357 10.022220 3.475124 13 C 3.303491 4.415648 2.969720 10.005787 4.296307 14 C 4.612442 5.899009 2.477097 10.046989 5.730591 15 C 5.741410 6.934301 3.180422 10.373501 6.784855 16 C 4.718812 6.436014 1.300248 8.886052 5.988491 17 C 6.051397 8.058573 2.302734 7.749849 7.363905 18 C 5.247903 7.370213 1.381593 6.857717 6.549545 19 C 8.214314 10.353390 6.488912 1.157220 9.063217 20 C 5.621200 7.855793 2.467293 5.384141 6.838675 21 C 6.523722 8.771505 3.729665 4.825820 7.696114 22 C 7.239329 9.484443 4.874551 3.504900 8.302402 23 C 7.161359 9.366987 5.086921 2.591465 8.131405 24 C 6.346327 8.511974 4.253894 3.506460 7.319862 25 C 5.523842 7.717467 2.875538 4.827909 6.632519 26 C 4.034207 4.378979 4.429814 11.345644 4.667289 27 C 4.409694 4.486977 5.192890 11.526315 4.793407 28 C 5.493321 5.065071 6.538870 12.842687 5.642510 29 C 6.183206 5.524675 7.208198 13.923961 6.315843 30 C 5.922308 5.433338 6.683942 13.784509 6.220372 31 C 4.914877 4.879279 5.358008 12.559784 5.444296 32 H 2.098004 2.150685 6.344508 9.601080 1.080948 33 H 3.229865 2.145189 6.157185 12.251820 3.146155 34 H 3.230469 5.010888 1.933006 8.156664 4.366436 35 H 5.091315 6.136753 3.316961 10.938491 6.148910 36 H 6.924878 8.953001 3.344976 7.700963 8.221971 37 H 6.892753 9.094105 4.065632 5.629525 8.089748 38 H 8.066631 10.291063 5.831103 3.485881 9.097077 39 H 6.604289 8.657405 4.894097 3.488858 7.457348 40 H 5.119256 7.208156 2.530736 5.641237 6.206079 41 H 4.202044 4.550475 4.944989 10.729420 4.595795 42 H 7.129387 6.249659 8.280941 14.926787 7.140336 43 H 6.715177 6.103066 7.438731 14.689728 6.986931 44 H 3.263691 3.958513 4.077621 10.951262 4.120686 45 H 2.520359 4.181391 2.755502 9.195475 3.746148 46 H 5.635934 6.957609 3.005705 9.656273 6.662361 47 H 6.638057 7.923495 3.472887 10.549276 7.743677 48 H 6.092857 6.951968 4.187343 11.338533 6.995852 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386871 1.551825 0.000000 14 C 4.799419 2.545199 1.563355 0.000000 15 C 5.895148 3.919050 2.562068 1.535127 0.000000 16 C 5.460376 2.976456 2.526698 1.506845 2.481720 17 C 7.236334 4.808035 4.826085 3.916755 4.665905 18 C 6.680724 4.390959 4.277086 3.673236 4.351180 19 C 10.349704 8.951819 8.927768 8.921262 9.276823 20 C 7.383703 5.363038 5.287825 4.937674 5.488935 21 C 8.362221 6.396904 6.525142 6.143792 6.775070 22 C 9.233679 7.471572 7.589824 7.341015 7.892042 23 C 9.233146 7.660972 7.624623 7.539660 7.941799 24 C 8.356039 6.823554 6.599976 6.600228 6.884431 25 C 7.388642 5.631573 5.348182 5.240423 5.573896 26 C 3.311819 2.515273 1.525467 2.537207 2.998823 27 C 3.728469 3.582606 2.535950 3.621160 3.663565 28 C 4.389176 4.717834 3.805916 4.764109 4.653953 29 C 4.697238 5.075124 4.347947 5.118545 5.094460 30 C 4.367915 4.385600 3.844191 4.417134 4.637186 31 C 3.678126 3.103677 2.557357 3.122479 3.617056 32 H 3.130481 4.461631 5.222128 6.633788 7.634837 33 H 1.080397 2.862561 3.590988 4.876489 5.919274 34 H 4.378128 2.658186 1.930824 2.489937 3.086001 35 H 4.917063 2.740300 2.164063 1.091867 2.153751 36 H 8.159770 5.769109 5.885541 4.952578 5.662559 37 H 8.604518 6.548484 6.813217 6.306113 7.047904 38 H 10.066851 8.330044 8.549181 8.270329 8.869604 39 H 8.604214 7.280167 6.942061 7.076638 7.227342 40 H 6.845743 5.148893 4.635794 4.618406 4.802819 41 H 4.015958 3.827846 2.732284 3.865170 3.817037 42 H 5.527467 6.121987 5.430737 6.168619 6.057672 43 H 5.013262 5.061996 4.689609 5.088485 5.348189 44 H 2.726012 1.089814 2.184534 2.816726 4.228155 45 H 3.299223 1.089354 2.176918 2.735595 4.181207 46 H 6.069596 4.220293 2.781828 2.168653 1.091192 47 H 6.848149 4.712036 3.512142 2.171897 1.091934 48 H 5.883310 4.245125 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431840 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598171 2.533342 1.473666 4.226923 0.000000 21 C 4.717950 3.027604 2.501118 3.716852 1.398931 22 C 5.973282 4.402623 3.771925 2.452131 2.418947 23 C 6.320348 5.196967 4.266269 1.434245 2.792678 24 C 5.541636 4.933506 3.763055 2.452703 2.418695 25 C 4.160099 3.753833 2.486975 3.718177 1.398108 26 C 3.869724 6.254604 5.764199 10.295899 6.771162 27 C 4.878295 7.245448 6.566102 10.540934 7.384097 28 C 6.127902 8.532493 7.914704 11.877387 8.761545 29 C 6.575931 8.988853 8.556215 12.919424 9.553518 30 C 5.869400 8.216847 7.963502 12.729691 9.095425 31 C 4.530378 6.859201 6.612005 11.484809 7.766189 32 H 6.772529 7.962649 7.060426 8.854692 7.137995 33 H 5.741496 7.651114 7.229798 11.268185 8.081960 34 H 2.451164 4.201290 3.186759 7.100554 3.790033 35 H 2.120158 4.265890 4.331646 9.799377 5.703164 36 H 3.489942 1.079241 2.204732 6.597067 2.932391 37 H 4.820884 2.742430 2.723918 4.581959 2.158008 38 H 6.859622 5.067080 4.644701 2.672083 3.401621 39 H 6.183644 5.870709 4.631879 2.673226 3.401334 40 H 3.782510 4.021664 2.686131 4.591149 2.147611 41 H 4.901214 7.149257 6.296214 9.786953 6.927972 42 H 7.639256 10.054217 9.631880 13.937831 10.623502 43 H 6.509484 8.771567 8.658746 13.616878 9.865588 44 H 3.391339 5.163554 5.013889 9.865022 6.126715 45 H 2.566220 3.952356 3.545709 8.111463 4.479870 46 H 2.769556 4.794077 4.199602 8.596575 5.102672 47 H 2.685485 4.465480 4.391188 9.443544 5.585743 48 H 3.436835 5.699231 5.407532 10.257515 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035548 9.075575 9.032085 7.931306 6.723593 27 C 8.708473 9.616648 9.375160 8.161171 7.077500 28 C 10.088602 10.998302 10.734651 9.499887 8.439018 29 C 10.842918 11.851592 11.714358 10.535087 9.393711 30 C 10.318454 11.425858 11.450519 10.366130 9.137318 31 C 8.964436 10.094422 10.178186 9.144797 7.885534 32 H 7.904070 8.341891 8.066577 7.310014 6.814874 33 H 9.087660 10.044181 10.101157 9.207079 8.159298 34 H 5.113514 6.002964 5.845733 4.732436 3.546473 35 H 6.797433 8.065995 8.394744 7.543191 6.170660 36 H 2.929056 4.246089 5.260281 5.270589 4.274710 37 H 1.083954 2.131941 3.383613 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271269 9.065197 8.692076 7.425254 6.442476 42 H 11.919765 12.917772 12.752289 11.552665 10.432643 43 H 11.041150 12.200655 12.309050 11.271474 10.010193 44 H 7.081467 8.234117 8.545238 7.775821 6.546610 45 H 5.411393 6.506021 6.802115 6.089329 4.906442 46 H 6.455918 7.444838 7.324654 6.170904 4.939768 47 H 6.780495 7.938262 8.093225 7.130906 5.817610 48 H 7.837405 8.942075 8.944590 7.837204 6.554272 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638077 5.628101 6.451587 7.214171 7.222920 33 H 3.154540 3.663319 4.068216 4.068336 3.605781 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761200 4.036022 4.987794 5.044232 4.092303 36 H 7.308899 8.320942 9.602675 10.028799 9.212822 37 H 8.334086 9.147302 10.512975 11.153212 10.504653 38 H 10.050999 10.637710 12.021045 12.844250 12.372061 39 H 8.156068 8.202232 9.488784 10.616732 10.589009 40 H 5.909404 6.146876 7.486536 8.491077 8.327115 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083109 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735548 3.982115 4.913675 4.968178 4.034048 45 H 3.460707 4.489030 5.708189 6.127785 5.421309 46 H 3.319648 3.649652 4.729930 5.436231 5.220038 47 H 4.008903 4.725185 5.635943 5.959919 5.408477 48 H 2.672600 3.194836 3.928994 4.239612 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482912 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996778 4.958446 0.000000 35 H 2.825998 7.126518 4.790455 3.490806 0.000000 36 H 7.857978 8.771360 8.579812 5.241495 5.210261 37 H 9.129006 8.364726 9.264222 5.641419 6.806717 38 H 11.025334 9.093905 10.880827 7.025199 8.932629 39 H 9.443148 7.358063 9.480514 5.016908 8.082125 40 H 7.133644 6.456083 7.577570 2.763061 5.631881 41 H 3.363282 5.287769 4.219824 3.180647 4.520112 42 H 3.383830 7.994964 4.832735 6.932982 6.050653 43 H 2.132291 8.009919 4.112031 6.554897 4.560618 44 H 2.795297 5.157566 2.687365 3.642220 2.566856 45 H 4.096923 4.596026 3.788592 2.556645 3.026848 46 H 4.243600 7.405494 6.247079 2.661315 3.059937 47 H 4.431358 8.590073 6.841745 3.892253 2.515896 48 H 3.072639 7.889598 5.747137 3.761495 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708963 2.456764 0.000000 39 H 6.282176 4.950988 4.296781 0.000000 40 H 4.743677 4.291548 4.950568 2.471003 0.000000 41 H 8.225206 8.821409 10.108571 7.363637 5.465940 42 H 11.090130 12.235517 13.915580 11.593445 9.509825 43 H 9.718468 11.143383 13.114913 11.547336 9.242538 44 H 6.059241 7.091753 9.038658 8.290367 6.109031 45 H 4.860845 5.513374 7.322339 6.659565 4.598520 46 H 5.801921 6.886835 8.469259 6.397716 4.060264 47 H 5.352705 6.962145 8.867019 7.550190 5.159867 48 H 6.692481 8.111268 9.929702 8.104826 5.718815 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472548 5.967112 4.508130 0.000000 45 H 4.571884 7.185461 6.066499 1.770684 0.000000 46 H 3.490944 6.390435 6.053677 4.763561 4.408178 47 H 4.893988 6.873576 5.987127 4.914545 4.827097 48 H 3.557207 5.135111 4.549715 4.420182 4.743267 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302367 0.0724399 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4787168659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000045 0.000013 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3098 1622. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 0.000000281 0.000000032 2 9 0.000000426 0.000000624 0.000000307 3 9 0.000000298 0.000000564 -0.000000057 4 8 0.000000187 -0.000000167 0.000000059 5 7 0.000000030 0.000000474 0.000000024 6 7 0.000000802 -0.000000365 0.000000810 7 7 0.000000289 -0.000000098 0.000000826 8 7 -0.000000343 0.000000049 -0.000000298 9 7 -0.000000659 -0.000001373 -0.000000878 10 6 0.000000328 -0.000000624 0.000000258 11 6 0.000000574 -0.000000050 0.000000703 12 6 0.000000110 -0.000000549 0.000000138 13 6 -0.000000131 0.000000757 0.000000026 14 6 0.000000060 0.000000165 0.000000106 15 6 -0.000000159 0.000000734 -0.000000089 16 6 0.000000256 0.000000062 -0.000000030 17 6 -0.000000278 0.000000001 -0.000000347 18 6 -0.000000102 -0.000000276 -0.000000184 19 6 -0.000000202 -0.000001385 -0.000000391 20 6 -0.000000208 -0.000000471 -0.000000248 21 6 -0.000000241 -0.000000677 -0.000000519 22 6 -0.000000140 -0.000001034 -0.000000585 23 6 -0.000000523 -0.000000920 -0.000000514 24 6 -0.000000462 -0.000000693 -0.000000499 25 6 -0.000000204 -0.000000590 -0.000000388 26 6 -0.000000019 0.000000515 0.000000278 27 6 0.000000412 0.000000369 -0.000000108 28 6 -0.000000311 0.000000725 0.000000674 29 6 0.000000295 0.000000910 0.000000095 30 6 0.000000439 0.000000830 0.000000322 31 6 -0.000000039 0.000000832 0.000000535 32 1 0.000000409 -0.000000519 0.000000461 33 1 0.000000445 0.000000323 0.000000642 34 1 -0.000000014 -0.000000131 -0.000000028 35 1 -0.000000069 0.000000601 0.000000051 36 1 -0.000000127 -0.000000204 -0.000000217 37 1 -0.000000232 -0.000000673 -0.000000231 38 1 -0.000000329 -0.000001119 -0.000000411 39 1 -0.000000389 -0.000000846 -0.000000582 40 1 -0.000000280 -0.000000366 -0.000000435 41 1 -0.000000024 0.000000333 -0.000000028 42 1 0.000000199 0.000001009 0.000000433 43 1 0.000000299 0.000001039 0.000000497 44 1 0.000000244 0.000000341 0.000000284 45 1 0.000000213 0.000000024 0.000000385 46 1 -0.000000261 0.000000375 -0.000000342 47 1 -0.000000284 0.000000549 -0.000000313 48 1 -0.000000130 0.000000642 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000475 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 0.000000092 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 150 DE= 1.64D-11 DEPred=-5.23D-11 R=-3.13D-01 Trust test=-3.13D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00284 0.00357 0.00379 0.00650 0.00833 Eigenvalues --- 0.00893 0.01074 0.01258 0.01661 0.01711 Eigenvalues --- 0.01835 0.01964 0.02039 0.02115 0.02129 Eigenvalues --- 0.02177 0.02191 0.02211 0.02228 0.02232 Eigenvalues --- 0.02238 0.02250 0.02262 0.02264 0.02279 Eigenvalues --- 0.02292 0.02308 0.02347 0.02388 0.02463 Eigenvalues --- 0.02523 0.02772 0.03341 0.03426 0.04442 Eigenvalues --- 0.04935 0.05091 0.05178 0.05550 0.05596 Eigenvalues --- 0.05625 0.06112 0.06642 0.07053 0.07321 Eigenvalues --- 0.07571 0.08479 0.08673 0.09611 0.12606 Eigenvalues --- 0.14991 0.15706 0.15864 0.15920 0.15975 Eigenvalues --- 0.15997 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16048 0.16120 0.16237 0.17416 0.18161 Eigenvalues --- 0.19155 0.19398 0.21239 0.21974 0.22300 Eigenvalues --- 0.22870 0.22977 0.23415 0.23595 0.23836 Eigenvalues --- 0.24083 0.24225 0.24777 0.24932 0.25029 Eigenvalues --- 0.25070 0.25128 0.25766 0.26150 0.26781 Eigenvalues --- 0.28263 0.29315 0.29614 0.30143 0.31007 Eigenvalues --- 0.33096 0.33742 0.34368 0.34542 0.34710 Eigenvalues --- 0.34737 0.34991 0.35126 0.35470 0.35518 Eigenvalues --- 0.35541 0.35575 0.35597 0.35647 0.35658 Eigenvalues --- 0.35995 0.36093 0.36261 0.36554 0.37454 Eigenvalues --- 0.38701 0.40669 0.40903 0.42773 0.43238 Eigenvalues --- 0.43507 0.44203 0.46000 0.46155 0.46718 Eigenvalues --- 0.47301 0.47604 0.47801 0.47898 0.48388 Eigenvalues --- 0.48579 0.49465 0.50736 0.52094 0.52319 Eigenvalues --- 0.52857 0.53992 0.54573 0.57495 0.60831 Eigenvalues --- 0.66304 0.67435 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.30245026D-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= 2.83515392D-03 Quartic linear search produced a step of -0.59009. Iteration 1 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 -0.00000 0.00000 -0.00000 2.26184 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89907 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14053 A41 2.15916 0.00000 0.00000 -0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 0.00000 -0.00000 0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09769 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07763 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 -0.00000 0.00000 2.09511 A59 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 0.00000 2.08341 A65 2.09256 0.00000 -0.00000 0.00000 -0.00000 2.09255 A66 2.10553 0.00000 -0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 -0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 -0.00000 0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 0.00000 0.00694 D4 -3.11388 0.00000 -0.00000 0.00000 -0.00000 -3.11388 D5 1.25576 -0.00000 -0.00001 0.00000 -0.00001 1.25575 D6 -0.85314 0.00000 -0.00001 0.00000 -0.00000 -0.85314 D7 -2.95110 0.00000 -0.00001 0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 -0.00000 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-3.14128 D120 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.638797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927017 6.670891 2 9 0 -1.997759 10.815090 2.821745 3 9 0 2.359744 9.388044 -0.061912 4 8 0 1.085623 8.421240 4.461235 5 7 0 1.126770 11.192982 5.092110 6 7 0 2.133663 10.914653 5.950899 7 7 0 2.715837 12.606081 4.574913 8 7 0 -0.490485 7.381934 6.489617 9 7 0 3.766036 4.254081 11.994202 10 6 0 3.058699 11.785216 5.601529 11 6 0 1.495601 12.200614 4.282500 12 6 0 -0.102816 10.427998 5.112369 13 6 0 -0.055577 9.191728 4.175585 14 6 0 -1.349484 8.336413 4.371340 15 6 0 -1.363217 7.113828 3.443055 16 6 0 -1.475576 7.878472 5.801366 17 6 0 -2.192674 7.231313 8.033136 18 6 0 -0.873235 7.015047 7.765429 19 6 0 2.984007 4.723209 11.281806 20 6 0 0.122014 6.432875 8.683168 21 6 0 -0.114142 6.374129 10.060770 22 6 0 0.817848 5.812396 10.915236 23 6 0 2.013701 5.303869 10.399537 24 6 0 2.264835 5.364890 9.026415 25 6 0 1.323773 5.925794 8.179830 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174697 9.300938 1.960739 28 6 0 1.276529 9.742011 0.653131 29 6 0 0.310461 10.530606 0.055140 30 6 0 -0.801524 10.887483 0.807235 31 6 0 -0.900508 10.445491 2.113004 32 1 0 4.012325 11.835283 6.108025 33 1 0 0.851241 12.602830 3.514203 34 1 0 0.925569 7.985651 5.320494 35 1 0 -2.207850 8.969390 4.137412 36 1 0 -2.742831 7.006209 8.933923 37 1 0 -1.027318 6.785522 10.475284 38 1 0 0.628421 5.772823 11.981487 39 1 0 3.192712 4.971068 8.628290 40 1 0 1.513356 5.968207 7.114575 41 1 0 1.952442 8.686512 2.392892 42 1 0 0.429443 10.854614 -0.971499 43 1 0 -1.592427 11.502722 0.395397 44 1 0 -0.928570 11.082710 4.834562 45 1 0 -0.245220 10.104491 6.142785 46 1 0 -0.478090 6.499645 3.616350 47 1 0 -2.251513 6.506132 3.627329 48 1 0 -1.372645 7.422598 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476893 3.880727 5.598390 2.842930 0.000000 6 N 5.963110 5.183643 6.207700 3.087813 1.352337 7 N 7.660946 5.338467 5.655326 4.492595 2.188486 8 N 2.551573 5.245162 7.420971 2.771031 4.369511 9 N 9.342946 12.664996 13.178965 9.016398 10.136713 10 C 7.242481 5.851163 6.189469 4.063205 2.083890 11 C 6.630854 4.032002 5.247018 3.805745 1.344183 12 C 4.116100 2.997934 5.823992 2.421454 1.448272 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848549 15 C 3.699062 3.806312 5.596185 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273316 17 C 1.718774 6.327720 9.534453 4.992158 5.946694 18 C 2.540405 6.335999 8.794915 4.090502 5.348065 19 C 8.188604 11.554291 12.281300 7.987459 9.144377 20 C 3.985330 7.619287 9.498257 4.765172 6.046805 21 C 4.700655 8.699059 10.847695 6.081521 7.031983 22 C 6.073185 9.922660 11.647337 6.966484 7.934414 23 C 6.759169 10.192561 11.235753 6.770728 7.977285 24 C 6.291673 9.293670 9.939439 5.618957 7.123243 25 C 4.977411 7.977898 8.999262 4.484631 6.108690 26 C 5.271428 2.370688 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589227 4.071283 1.345338 4.035162 4.672503 29 C 7.832709 3.614266 2.349193 4.946107 5.145501 30 C 6.919363 2.344028 3.605184 4.795351 4.708694 31 C 5.605981 1.357526 4.059273 3.681915 3.680173 32 H 8.027192 6.925427 6.840184 4.788861 3.125869 33 H 6.817619 3.433993 5.039745 4.293891 2.133864 34 H 4.129599 4.774444 5.744028 0.976566 3.221741 35 H 2.845341 2.276341 6.218722 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055106 6.874766 37 H 4.424470 8.703782 11.370039 6.580948 7.283156 38 H 6.770439 10.780638 12.692942 7.986072 8.780091 39 H 7.115399 9.737019 9.783819 5.805847 7.448819 40 H 4.918648 7.365364 7.994600 3.638756 5.615878 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112946 43 H 7.354136 2.554271 4.505625 5.761816 5.435908 44 H 4.186257 2.294824 6.136804 3.358537 2.074346 45 H 3.532772 3.821733 6.767377 2.726185 2.042324 46 H 4.196420 4.643690 5.470444 2.617548 5.175023 47 H 3.436259 4.390954 6.571119 3.936942 5.960281 48 H 4.593231 3.475722 4.882343 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421705 0.000000 9 N 9.140535 11.220725 7.629016 0.000000 10 C 1.317434 1.358423 5.724884 9.903767 0.000000 11 C 2.200994 1.318668 5.659998 11.303655 2.087024 12 C 2.437581 3.602458 3.365353 10.022219 3.475125 13 C 3.303480 4.415654 2.969721 10.005791 4.296302 14 C 4.612443 5.899012 2.477097 10.046990 5.730592 15 C 5.741403 6.934307 3.180422 10.373500 6.784852 16 C 4.718830 6.436024 1.300248 8.886052 5.988509 17 C 6.051437 8.058592 2.302734 7.749850 7.363944 18 C 5.247941 7.370243 1.381593 6.857718 6.549587 19 C 8.214356 10.353453 6.488913 1.157220 9.063282 20 C 5.621242 7.855835 2.467293 5.384142 6.838727 21 C 6.523805 8.771581 3.729670 4.825820 7.696208 22 C 7.239408 9.484524 4.874555 3.504900 8.302498 23 C 7.161401 9.367045 5.086921 2.591465 8.131468 24 C 6.346327 8.511998 4.253891 3.506461 7.319880 25 C 5.523837 7.717480 2.875534 4.827909 6.632529 26 C 4.034178 4.378971 4.429816 11.345650 4.667263 27 C 4.409656 4.486980 5.192894 11.526326 4.793376 28 C 5.493278 5.065064 6.538874 12.842698 5.642469 29 C 6.183165 5.524652 7.208200 13.923971 6.315797 30 C 5.922274 5.433305 6.683942 13.784515 6.220329 31 C 4.914849 4.879251 5.358008 12.559788 5.444262 32 H 2.098004 2.150684 6.344543 9.601165 1.080948 33 H 3.229866 2.145189 6.157196 12.251858 3.146155 34 H 3.230472 5.010920 1.933011 8.156669 4.366454 35 H 5.091318 6.136744 3.316961 10.938492 6.148907 36 H 6.924923 8.953021 3.344975 7.700965 8.222014 37 H 6.892865 9.094201 4.065640 5.629525 8.089868 38 H 8.066732 10.291164 5.831108 3.485881 9.097198 39 H 6.604257 8.657407 4.894092 3.488858 7.457336 40 H 5.119204 7.208135 2.530726 5.641237 6.206045 41 H 4.202007 4.550496 4.944995 10.729433 4.595773 42 H 7.129344 6.249633 8.280943 14.926798 7.140287 43 H 6.715145 6.103024 7.438730 14.689732 6.986887 44 H 3.263697 3.958507 4.077606 10.951253 4.120688 45 H 2.520370 4.181391 2.755496 9.195464 3.746156 46 H 5.635926 6.957627 3.005704 9.656271 6.662363 47 H 6.638057 7.923500 3.472887 10.549275 7.743678 48 H 6.092841 6.951968 4.187343 11.338531 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976452 2.526698 1.506845 2.481720 17 C 7.236339 4.808033 4.826086 3.916754 4.665902 18 C 6.680740 4.390957 4.277088 3.673236 4.351178 19 C 10.349745 8.951818 8.927772 8.921263 9.276822 20 C 7.383728 5.363037 5.287827 4.937674 5.488933 21 C 8.362273 6.396925 6.525159 6.143797 6.775064 22 C 9.233735 7.471590 7.589838 7.341019 7.892037 23 C 9.233183 7.660971 7.624627 7.539661 7.941798 24 C 8.356049 6.823531 6.599965 6.600225 6.884435 25 C 7.388645 5.631546 5.348169 5.240418 5.573901 26 C 3.311826 2.515273 1.525467 2.537207 2.998824 27 C 3.728494 3.582607 2.535950 3.621160 3.663566 28 C 4.389195 4.717835 3.805916 4.764108 4.653953 29 C 4.697239 5.075125 4.347948 5.118543 5.094462 30 C 4.367901 4.385601 3.844191 4.417133 4.637189 31 C 3.678111 3.103677 2.557356 3.122479 3.617059 32 H 3.130481 4.461633 5.222120 6.633789 7.634831 33 H 1.080397 2.862560 3.591011 4.876493 5.919293 34 H 4.378159 2.658185 1.930825 2.489938 3.085999 35 H 4.917053 2.740301 2.164064 1.091867 2.153751 36 H 8.159772 5.769107 5.885542 4.952577 5.662556 37 H 8.604587 6.548526 6.813245 6.306122 7.047896 38 H 10.066922 8.330075 8.549203 8.270335 8.869596 39 H 8.604209 7.280129 6.942041 7.076632 7.227349 40 H 6.845718 5.148842 4.635763 4.618397 4.802830 41 H 4.015997 3.827847 2.732284 3.865170 3.817037 42 H 5.527468 6.121989 5.430737 6.168618 6.057672 43 H 5.013236 5.061996 4.689608 5.088483 5.348192 44 H 2.726002 1.089814 2.184532 2.816716 4.228148 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069617 4.220291 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792678 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869724 6.254604 5.764201 10.295905 6.771165 27 C 4.878296 7.245450 6.566106 10.540944 7.384104 28 C 6.127901 8.532493 7.914707 11.877398 8.761551 29 C 6.575930 8.988851 8.556217 12.919433 9.553522 30 C 5.869398 8.216844 7.963502 12.729696 9.095426 31 C 4.530376 6.859198 6.612004 11.484812 7.766190 32 H 6.772551 7.962701 7.060479 8.854776 7.138060 33 H 5.741493 7.651102 7.229803 11.268220 8.081975 34 H 2.451167 4.201296 3.186766 7.100560 3.790039 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742420 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644700 2.672083 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296221 9.786966 6.927981 42 H 7.639255 10.054216 9.631882 13.937841 10.623506 43 H 6.509481 8.771562 8.658744 13.616882 9.865588 44 H 3.391322 5.163535 5.013873 9.865012 6.126701 45 H 2.566223 3.952361 3.545707 8.111452 4.479863 46 H 2.769555 4.794073 4.199599 8.596573 5.102669 47 H 2.685486 4.465477 4.391186 9.443543 5.585742 48 H 3.436835 5.699229 5.407531 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035564 9.075590 9.032090 7.931299 6.723583 27 C 8.708491 9.616667 9.375169 8.161167 7.077493 28 C 10.088620 10.998320 10.734661 9.499884 8.439013 29 C 10.842935 11.851609 11.714365 10.535083 9.393704 30 C 10.318467 11.425872 11.450523 10.366122 9.137308 31 C 8.964449 10.094434 10.178188 9.144788 7.885523 32 H 7.904184 8.342010 8.066656 7.310041 6.814892 33 H 9.087696 10.044222 10.101186 9.207089 8.159300 34 H 5.113533 6.002981 5.845739 4.732428 3.546461 35 H 6.797438 8.066000 8.394745 7.543187 6.170655 36 H 2.929047 4.246083 5.260283 5.270597 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271290 9.065219 8.692088 7.425253 6.442472 42 H 11.919781 12.917789 12.752297 11.552662 10.432637 43 H 11.041161 12.200666 12.309052 11.271465 10.010183 44 H 7.081474 8.234123 8.545227 7.775791 6.546575 45 H 5.411413 6.506034 6.802105 6.089295 4.906404 46 H 6.455909 7.444830 7.324652 6.170908 4.939774 47 H 6.780483 7.938251 8.093225 7.130915 5.817622 48 H 7.837400 8.942071 8.944589 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638043 5.628056 6.451529 7.214111 7.222869 33 H 3.154573 3.663382 4.068278 4.068376 3.605790 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044228 4.092299 36 H 7.308898 8.320944 9.602675 10.028797 9.212818 37 H 8.334113 9.147331 10.513002 11.153238 10.504676 38 H 10.051021 10.637735 12.021071 12.844274 12.372081 39 H 8.156051 8.202219 9.488773 10.616720 10.588994 40 H 5.909378 6.146854 7.486517 8.491058 8.327093 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982123 4.913685 4.968189 4.034057 45 H 3.460707 4.489027 5.708187 6.127787 5.421313 46 H 3.319653 3.649657 4.729936 5.436237 5.220044 47 H 4.008904 4.725185 5.635942 5.959919 5.408478 48 H 2.672602 3.194834 3.928992 4.239613 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482873 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996792 4.958482 0.000000 35 H 2.825995 7.126517 4.790440 3.490808 0.000000 36 H 7.857974 8.771419 8.579795 5.241501 5.210260 37 H 9.129030 8.364870 9.264270 5.641448 6.806729 38 H 11.025354 9.094053 10.880880 7.025222 8.932637 39 H 9.443130 7.358053 9.480515 5.016888 8.082118 40 H 7.133620 6.456049 7.577552 2.763024 5.631871 41 H 3.363282 5.287730 4.219897 3.180649 4.520110 42 H 3.383830 7.994899 4.832773 6.932983 6.050649 43 H 2.132291 8.009867 4.112020 6.554897 4.560614 44 H 2.795302 5.157569 2.687348 3.642215 2.566846 45 H 4.096928 4.596036 3.788584 2.556636 3.026861 46 H 4.243606 7.405492 6.247113 2.661312 3.059937 47 H 4.431359 8.590074 6.841754 3.892253 2.515895 48 H 3.072644 7.889578 5.747159 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.708952 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821439 10.108599 7.363626 5.465919 42 H 11.090127 12.235542 13.915604 11.593434 9.509807 43 H 9.718462 11.143404 13.114931 11.547320 9.242516 44 H 6.059221 7.091778 9.038676 8.290326 6.108977 45 H 4.860850 5.513418 7.322366 6.659515 4.598457 46 H 5.801917 6.886824 8.469248 6.397725 4.060279 47 H 5.352701 6.962126 8.867002 7.550207 5.159892 48 H 6.692479 8.111263 9.929696 8.104829 5.718821 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967124 4.508138 0.000000 45 H 4.571879 7.185463 6.066505 1.770685 0.000000 46 H 3.490949 6.390440 6.053682 4.763555 4.408176 47 H 4.893989 6.873575 5.987127 4.914535 4.827102 48 H 3.557203 5.135111 4.549720 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782471945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000023 -0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000031 -0.000005 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000233 -0.000000076 2 9 0.000000271 0.000000700 0.000000377 3 9 0.000000077 0.000000639 0.000000130 4 8 0.000000012 0.000000077 -0.000000024 5 7 0.000000295 0.000000080 0.000000318 6 7 0.000000369 -0.000000320 0.000000490 7 7 0.000000416 -0.000000141 0.000000637 8 7 -0.000000210 -0.000000023 -0.000000243 9 7 -0.000000502 -0.000001467 -0.000000724 10 6 0.000000439 -0.000000394 0.000000506 11 6 0.000000421 0.000000045 0.000000546 12 6 0.000000172 0.000000044 0.000000289 13 6 0.000000051 0.000000282 0.000000124 14 6 -0.000000038 0.000000357 0.000000007 15 6 -0.000000174 0.000000545 -0.000000200 16 6 0.000000017 0.000000108 -0.000000047 17 6 -0.000000189 -0.000000107 -0.000000190 18 6 -0.000000138 -0.000000199 -0.000000299 19 6 -0.000000399 -0.000001258 -0.000000599 20 6 -0.000000221 -0.000000499 -0.000000305 21 6 -0.000000216 -0.000000684 -0.000000310 22 6 -0.000000291 -0.000000949 -0.000000454 23 6 -0.000000401 -0.000000984 -0.000000522 24 6 -0.000000365 -0.000000797 -0.000000514 25 6 -0.000000270 -0.000000574 -0.000000438 26 6 0.000000089 0.000000470 0.000000217 27 6 0.000000119 0.000000448 0.000000101 28 6 0.000000103 0.000000674 0.000000173 29 6 0.000000206 0.000000867 0.000000323 30 6 0.000000286 0.000000872 0.000000373 31 6 0.000000182 0.000000718 0.000000304 32 1 0.000000405 -0.000000549 0.000000508 33 1 0.000000506 0.000000234 0.000000685 34 1 -0.000000060 -0.000000068 -0.000000090 35 1 0.000000040 0.000000522 0.000000085 36 1 -0.000000171 -0.000000186 -0.000000210 37 1 -0.000000189 -0.000000637 -0.000000272 38 1 -0.000000298 -0.000001086 -0.000000450 39 1 -0.000000413 -0.000000855 -0.000000586 40 1 -0.000000301 -0.000000399 -0.000000416 41 1 0.000000011 0.000000295 0.000000023 42 1 0.000000243 0.000001015 0.000000384 43 1 0.000000332 0.000001037 0.000000493 44 1 0.000000322 0.000000262 0.000000423 45 1 0.000000202 -0.000000043 0.000000259 46 1 -0.000000262 0.000000396 -0.000000324 47 1 -0.000000252 0.000000605 -0.000000310 48 1 -0.000000151 0.000000694 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001467 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000019 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 70 151 DE= -6.55D-11 DEPred=-4.64D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00297 0.00378 0.00518 0.00806 Eigenvalues --- 0.00888 0.01025 0.01255 0.01660 0.01700 Eigenvalues --- 0.01834 0.01952 0.02024 0.02114 0.02128 Eigenvalues --- 0.02177 0.02191 0.02210 0.02228 0.02231 Eigenvalues --- 0.02237 0.02250 0.02261 0.02264 0.02279 Eigenvalues --- 0.02289 0.02308 0.02345 0.02370 0.02443 Eigenvalues --- 0.02523 0.02782 0.03336 0.03423 0.04415 Eigenvalues --- 0.04922 0.05065 0.05176 0.05550 0.05593 Eigenvalues --- 0.05622 0.06098 0.06636 0.07025 0.07303 Eigenvalues --- 0.07386 0.08476 0.08668 0.09587 0.12566 Eigenvalues --- 0.14991 0.15687 0.15862 0.15900 0.15975 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16049 0.16090 0.16197 0.17414 0.18111 Eigenvalues --- 0.19151 0.19220 0.20983 0.21958 0.22210 Eigenvalues --- 0.22767 0.22971 0.23253 0.23594 0.23832 Eigenvalues --- 0.24047 0.24175 0.24773 0.24892 0.25011 Eigenvalues --- 0.25075 0.25129 0.25766 0.26150 0.26702 Eigenvalues --- 0.28179 0.29306 0.29615 0.30144 0.30979 Eigenvalues --- 0.33095 0.33744 0.34343 0.34532 0.34710 Eigenvalues --- 0.34735 0.34975 0.35124 0.35469 0.35512 Eigenvalues --- 0.35537 0.35574 0.35597 0.35636 0.35653 Eigenvalues --- 0.35992 0.36072 0.36255 0.36520 0.37429 Eigenvalues --- 0.38649 0.40670 0.40764 0.42747 0.43144 Eigenvalues --- 0.43525 0.43992 0.45996 0.46156 0.46635 Eigenvalues --- 0.47293 0.47403 0.47791 0.47897 0.48189 Eigenvalues --- 0.48578 0.49467 0.50744 0.51930 0.52155 Eigenvalues --- 0.52606 0.53932 0.54444 0.56793 0.60677 Eigenvalues --- 0.65866 0.67372 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.88036291D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82730464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 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0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.402000D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927022 6.670894 2 9 0 -1.997759 10.815089 2.821744 3 9 0 2.359745 9.388043 -0.061911 4 8 0 1.085625 8.421243 4.461236 5 7 0 1.126769 11.192987 5.092108 6 7 0 2.133664 10.914659 5.950893 7 7 0 2.715832 12.606088 4.574907 8 7 0 -0.490483 7.381936 6.489619 9 7 0 3.766030 4.254068 11.994202 10 6 0 3.058699 11.785224 5.601521 11 6 0 1.495596 12.200619 4.282496 12 6 0 -0.102815 10.428000 5.112369 13 6 0 -0.055576 9.191730 4.175586 14 6 0 -1.349482 8.336414 4.371342 15 6 0 -1.363214 7.113828 3.443058 16 6 0 -1.475574 7.878474 5.801368 17 6 0 -2.192672 7.231317 8.033138 18 6 0 -0.873234 7.015049 7.765431 19 6 0 2.984003 4.723199 11.281806 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114143 6.374125 10.060771 22 6 0 0.817845 5.812389 10.915236 23 6 0 2.013698 5.303862 10.399537 24 6 0 2.264834 5.364888 9.026416 25 6 0 1.323774 5.925794 8.179831 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174698 9.300938 1.960740 28 6 0 1.276530 9.742010 0.653132 29 6 0 0.310461 10.530602 0.055139 30 6 0 -0.801524 10.887480 0.807234 31 6 0 -0.900507 10.445490 2.113003 32 1 0 4.012326 11.835292 6.108014 33 1 0 0.851233 12.602834 3.514202 34 1 0 0.925570 7.985654 5.320495 35 1 0 -2.207849 8.969390 4.137413 36 1 0 -2.742829 7.006214 8.933926 37 1 0 -1.027320 6.785517 10.475285 38 1 0 0.628417 5.772813 11.981488 39 1 0 3.192711 4.971066 8.628292 40 1 0 1.513358 5.968210 7.114577 41 1 0 1.952444 8.686514 2.392893 42 1 0 0.429442 10.854610 -0.971500 43 1 0 -1.592428 11.502717 0.395394 44 1 0 -0.928571 11.082711 4.834562 45 1 0 -0.245218 10.104494 6.142785 46 1 0 -0.478087 6.499646 3.616353 47 1 0 -2.251510 6.506132 3.627332 48 1 0 -1.372643 7.422597 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476892 3.880726 5.598389 2.842931 0.000000 6 N 5.963112 5.183642 6.207696 3.087813 1.352338 7 N 7.660944 5.338464 5.655324 4.492597 2.188486 8 N 2.551573 5.245162 7.420972 2.771031 4.369514 9 N 9.342946 12.665000 13.178968 9.016401 10.136725 10 C 7.242482 5.851161 6.189465 4.063205 2.083890 11 C 6.630852 4.031999 5.247019 3.805747 1.344183 12 C 4.116098 2.997934 5.823992 2.421454 1.448272 13 C 4.044522 2.870585 4.881465 1.406267 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848549 15 C 3.699063 3.806311 5.596185 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273316 17 C 1.718774 6.327720 9.534453 4.992158 5.946695 18 C 2.540405 6.336000 8.794915 4.090503 5.348068 19 C 8.188604 11.554295 12.281302 7.987462 9.144389 20 C 3.985330 7.619288 9.498258 4.765173 6.046812 21 C 4.700655 8.699062 10.847697 6.081523 7.031992 22 C 6.073185 9.922663 11.647340 6.966487 7.934425 23 C 6.759169 10.192564 11.235755 6.770731 7.977295 24 C 6.291674 9.293672 9.939440 5.618959 7.123251 25 C 4.977411 7.977899 8.999262 4.484633 6.108696 26 C 5.271427 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832708 3.614266 2.349193 4.946107 5.145500 30 C 6.919362 2.344028 3.605184 4.795351 4.708693 31 C 5.605980 1.357526 4.059273 3.681915 3.680172 32 H 8.027194 6.925425 6.840177 4.788861 3.125870 33 H 6.817615 3.433990 5.039750 4.293894 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221743 35 H 2.845341 2.276340 6.218722 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055107 6.874767 37 H 4.424470 8.703786 11.370042 6.580951 7.283164 38 H 6.770438 10.780642 12.692945 7.986076 8.780102 39 H 7.115399 9.737021 9.783820 5.805849 7.448826 40 H 4.918649 7.365364 7.994599 3.638756 5.615882 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112945 43 H 7.354134 2.554271 4.505625 5.761816 5.435907 44 H 4.186253 2.294825 6.136805 3.358537 2.074346 45 H 3.532771 3.821735 6.767377 2.726185 2.042324 46 H 4.196421 4.643689 5.470444 2.617548 5.175023 47 H 3.436260 4.390953 6.571119 3.936942 5.960281 48 H 4.593232 3.475721 4.882343 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421709 0.000000 9 N 9.140551 11.220744 7.629017 0.000000 10 C 1.317434 1.358423 5.724889 9.903787 0.000000 11 C 2.200994 1.318668 5.660001 11.303670 2.087024 12 C 2.437581 3.602458 3.365355 10.022227 3.475125 13 C 3.303479 4.415654 2.969722 10.005795 4.296302 14 C 4.612444 5.899011 2.477097 10.046990 5.730592 15 C 5.741403 6.934307 3.180420 10.373497 6.784851 16 C 4.718832 6.436025 1.300248 8.886052 5.988510 17 C 6.051441 8.058594 2.302734 7.749850 7.363948 18 C 5.247946 7.370248 1.381593 6.857718 6.549593 19 C 8.214371 10.353471 6.488913 1.157220 9.063301 20 C 5.621251 7.855844 2.467293 5.384142 6.838737 21 C 6.523817 8.771592 3.729670 4.825820 7.696222 22 C 7.239422 9.484539 4.874555 3.504900 8.302515 23 C 7.161415 9.367060 5.086922 2.591465 8.131484 24 C 6.346338 8.512010 4.253891 3.506460 7.319893 25 C 5.523845 7.717489 2.875534 4.827909 6.632538 26 C 4.034175 4.378970 4.429816 11.345654 4.667260 27 C 4.409652 4.486978 5.192894 11.526329 4.793372 28 C 5.493274 5.065062 6.538874 12.842702 5.642464 29 C 6.183162 5.524650 7.208200 13.923975 6.315793 30 C 5.922272 5.433302 6.683942 13.784518 6.220326 31 C 4.914847 4.879248 5.358008 12.559791 5.444259 32 H 2.098004 2.150684 6.344549 9.601189 1.080948 33 H 3.229866 2.145189 6.157199 12.251871 3.146155 34 H 3.230474 5.010923 1.933012 8.156672 4.366457 35 H 5.091318 6.136742 3.316961 10.938493 6.148907 36 H 6.924927 8.953023 3.344976 7.700964 8.222018 37 H 6.892877 9.094212 4.065641 5.629525 8.089882 38 H 8.066748 10.291180 5.831109 3.485881 9.097216 39 H 6.604266 8.657419 4.894092 3.488858 7.457348 40 H 5.119208 7.208141 2.530726 5.641237 6.206051 41 H 4.202004 4.550495 4.944995 10.729436 4.595769 42 H 7.129341 6.249630 8.280943 14.926801 7.140282 43 H 6.715143 6.103020 7.438730 14.689735 6.986884 44 H 3.263697 3.958506 4.077606 10.951259 4.120688 45 H 2.520371 4.181391 2.755498 9.195470 3.746156 46 H 5.635926 6.957627 3.005702 9.656267 6.662363 47 H 6.638057 7.923500 3.472885 10.549269 7.743678 48 H 6.092840 6.951967 4.187342 11.338529 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799421 2.545197 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481720 17 C 7.236339 4.808033 4.826086 3.916754 4.665902 18 C 6.680743 4.390959 4.277089 3.673235 4.351177 19 C 10.349759 8.951824 8.927775 8.921263 9.276819 20 C 7.383734 5.363040 5.287829 4.937674 5.488932 21 C 8.362282 6.396930 6.525161 6.143798 6.775062 22 C 9.233746 7.471596 7.589842 7.341020 7.892035 23 C 9.233194 7.660977 7.624630 7.539661 7.941795 24 C 8.356059 6.823535 6.599967 6.600225 6.884432 25 C 7.388652 5.631549 5.348170 5.240418 5.573899 26 C 3.311825 2.515273 1.525467 2.537207 2.998824 27 C 3.728495 3.582607 2.535950 3.621160 3.663566 28 C 4.389195 4.717835 3.805916 4.764108 4.653953 29 C 4.697239 5.075126 4.347948 5.118543 5.094461 30 C 4.367899 4.385601 3.844191 4.417132 4.637188 31 C 3.678110 3.103677 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222119 6.633790 7.634831 33 H 1.080397 2.862560 3.591012 4.876492 5.919293 34 H 4.378162 2.658185 1.930825 2.489938 3.085998 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159773 5.769107 5.885542 4.952577 5.662556 37 H 8.604596 6.548531 6.813248 6.306123 7.047895 38 H 10.066934 8.330082 8.549207 8.270336 8.869594 39 H 8.604218 7.280133 6.942043 7.076631 7.227346 40 H 6.845723 5.148842 4.635763 4.618396 4.802828 41 H 4.015998 3.827846 2.732284 3.865171 3.817037 42 H 5.527468 6.121989 5.430737 6.168617 6.057672 43 H 5.013235 5.061997 4.689608 5.088483 5.348190 44 H 2.726001 1.089814 2.184532 2.816715 4.228147 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069618 4.220291 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792678 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295908 6.771166 27 C 4.878296 7.245450 6.566107 10.540947 7.384105 28 C 6.127901 8.532493 7.914708 11.877401 8.761552 29 C 6.575930 8.988851 8.556217 12.919436 9.553523 30 C 5.869398 8.216843 7.963502 12.729699 9.095427 31 C 4.530376 6.859198 6.612005 11.484815 7.766191 32 H 6.772554 7.962706 7.060486 8.854798 7.138071 33 H 5.741493 7.651101 7.229805 11.268232 8.081980 34 H 2.451167 4.201297 3.186767 7.100562 3.790040 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786968 6.927982 42 H 7.639254 10.054215 9.631882 13.937844 10.623507 43 H 6.509481 8.771561 8.658744 13.616885 9.865589 44 H 3.391321 5.163533 5.013873 9.865018 6.126703 45 H 2.566223 3.952361 3.545709 8.111458 4.479866 46 H 2.769555 4.794073 4.199598 8.596569 5.102667 47 H 2.685485 4.465477 4.391184 9.443538 5.585739 48 H 3.436835 5.699229 5.407530 10.257511 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075593 9.032092 7.931300 6.723584 27 C 8.708493 9.616669 9.375171 8.161168 7.077494 28 C 10.088622 10.998323 10.734663 9.499886 8.439013 29 C 10.842937 11.851612 11.714368 10.535084 9.393705 30 C 10.318469 11.425875 11.450526 10.366124 9.137308 31 C 8.964452 10.094437 10.178191 9.144789 7.885523 32 H 7.904200 8.342029 8.066676 7.310056 6.814903 33 H 9.087703 10.044231 10.101196 9.207097 8.159305 34 H 5.113535 6.002984 5.845742 4.732429 3.546462 35 H 6.797439 8.066001 8.394746 7.543187 6.170655 36 H 2.929045 4.246082 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271292 9.065221 8.692090 7.425255 6.442472 42 H 11.919783 12.917792 12.752300 11.552663 10.432637 43 H 11.041164 12.200669 12.309055 11.271466 10.010183 44 H 7.081478 8.234127 8.545232 7.775794 6.546577 45 H 5.411418 6.506040 6.802110 6.089298 4.906406 46 H 6.455907 7.444827 7.324649 6.170905 4.939771 47 H 6.780479 7.938247 8.093220 7.130912 5.817619 48 H 7.837399 8.942069 8.944586 7.837203 6.554273 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638040 5.628051 6.451523 7.214106 7.222864 33 H 3.154574 3.663385 4.068282 4.068378 3.605790 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028796 9.212817 37 H 8.334116 9.147333 10.513004 11.153240 10.504679 38 H 10.051025 10.637739 12.021074 12.844277 12.372085 39 H 8.156053 8.202220 9.488774 10.616721 10.588995 40 H 5.909378 6.146853 7.486516 8.491057 8.327092 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913686 4.968190 4.034059 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319653 3.649657 4.729935 5.436237 5.220043 47 H 4.008904 4.725185 5.635942 5.959918 5.408477 48 H 2.672602 3.194834 3.928992 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482869 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996795 4.958486 0.000000 35 H 2.825995 7.126517 4.790438 3.490808 0.000000 36 H 7.857974 8.771425 8.579793 5.241501 5.210259 37 H 9.129032 8.364885 9.264276 5.641450 6.806730 38 H 11.025357 9.094074 10.880890 7.025225 8.932638 39 H 9.443132 7.358068 9.480523 5.016890 8.082118 40 H 7.133619 6.456056 7.577556 2.763024 5.631871 41 H 3.363282 5.287725 4.219901 3.180649 4.520111 42 H 3.383830 7.994893 4.832775 6.932983 6.050648 43 H 2.132291 8.009863 4.112019 6.554897 4.560613 44 H 2.795304 5.157569 2.687346 3.642215 2.566845 45 H 4.096928 4.596037 3.788583 2.556636 3.026862 46 H 4.243605 7.405491 6.247114 2.661311 3.059937 47 H 4.431359 8.590074 6.841754 3.892252 2.515895 48 H 3.072644 7.889577 5.747159 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821441 10.108602 7.363627 5.465919 42 H 11.090127 12.235544 13.915608 11.593435 9.509806 43 H 9.718461 11.143407 13.114935 11.547321 9.242516 44 H 6.059219 7.091782 9.038682 8.290328 6.108977 45 H 4.860850 5.513424 7.322373 6.659518 4.598458 46 H 5.801917 6.886822 8.469245 6.397722 4.060277 47 H 5.352701 6.962123 8.866998 7.550203 5.159890 48 H 6.692479 8.111262 9.929694 8.104827 5.718819 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967125 4.508140 0.000000 45 H 4.571878 7.185464 6.066506 1.770685 0.000000 46 H 3.490949 6.390439 6.053681 4.763554 4.408175 47 H 4.893989 6.873574 5.987126 4.914534 4.827102 48 H 3.557204 5.135110 4.549719 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780447051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1342. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2351 1320. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000206 -0.000000121 2 9 0.000000266 0.000000713 0.000000389 3 9 0.000000043 0.000000642 0.000000148 4 8 -0.000000035 0.000000090 0.000000002 5 7 0.000000340 0.000000046 0.000000333 6 7 0.000000311 -0.000000302 0.000000401 7 7 0.000000436 -0.000000108 0.000000560 8 7 -0.000000216 -0.000000017 -0.000000227 9 7 -0.000000478 -0.000001412 -0.000000710 10 6 0.000000423 -0.000000422 0.000000606 11 6 0.000000421 0.000000033 0.000000588 12 6 0.000000192 0.000000102 0.000000303 13 6 0.000000079 0.000000218 0.000000119 14 6 -0.000000058 0.000000394 0.000000014 15 6 -0.000000176 0.000000520 -0.000000216 16 6 0.000000013 0.000000130 -0.000000046 17 6 -0.000000191 -0.000000129 -0.000000153 18 6 -0.000000098 -0.000000207 -0.000000326 19 6 -0.000000396 -0.000001309 -0.000000597 20 6 -0.000000241 -0.000000518 -0.000000313 21 6 -0.000000232 -0.000000706 -0.000000283 22 6 -0.000000305 -0.000000910 -0.000000435 23 6 -0.000000384 -0.000000968 -0.000000544 24 6 -0.000000358 -0.000000814 -0.000000521 25 6 -0.000000286 -0.000000571 -0.000000447 26 6 0.000000098 0.000000470 0.000000203 27 6 0.000000061 0.000000440 0.000000131 28 6 0.000000166 0.000000656 0.000000117 29 6 0.000000193 0.000000886 0.000000352 30 6 0.000000270 0.000000893 0.000000393 31 6 0.000000223 0.000000693 0.000000281 32 1 0.000000412 -0.000000547 0.000000509 33 1 0.000000516 0.000000232 0.000000693 34 1 -0.000000064 -0.000000049 -0.000000115 35 1 0.000000055 0.000000511 0.000000084 36 1 -0.000000175 -0.000000187 -0.000000207 37 1 -0.000000186 -0.000000635 -0.000000278 38 1 -0.000000290 -0.000001072 -0.000000448 39 1 -0.000000409 -0.000000848 -0.000000586 40 1 -0.000000310 -0.000000409 -0.000000415 41 1 0.000000002 0.000000277 0.000000018 42 1 0.000000252 0.000001024 0.000000377 43 1 0.000000345 0.000001053 0.000000494 44 1 0.000000314 0.000000254 0.000000431 45 1 0.000000205 -0.000000044 0.000000245 46 1 -0.000000266 0.000000396 -0.000000323 47 1 -0.000000252 0.000000609 -0.000000314 48 1 -0.000000154 0.000000701 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001412 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000034 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 152 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00281 0.00291 0.00373 0.00505 0.00805 Eigenvalues --- 0.00896 0.01019 0.01255 0.01664 0.01700 Eigenvalues --- 0.01834 0.01958 0.02028 0.02115 0.02129 Eigenvalues --- 0.02177 0.02191 0.02211 0.02226 0.02231 Eigenvalues --- 0.02237 0.02250 0.02262 0.02265 0.02279 Eigenvalues --- 0.02288 0.02308 0.02345 0.02374 0.02443 Eigenvalues --- 0.02523 0.02820 0.03336 0.03421 0.04411 Eigenvalues --- 0.04922 0.05066 0.05180 0.05550 0.05592 Eigenvalues --- 0.05622 0.06097 0.06637 0.07031 0.07300 Eigenvalues --- 0.07385 0.08476 0.08666 0.09590 0.12566 Eigenvalues --- 0.14992 0.15691 0.15859 0.15900 0.15975 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16049 0.16092 0.16193 0.17421 0.18116 Eigenvalues --- 0.19140 0.19237 0.21026 0.21951 0.22203 Eigenvalues --- 0.22770 0.22968 0.23260 0.23592 0.23821 Eigenvalues --- 0.24047 0.24173 0.24772 0.24892 0.25014 Eigenvalues --- 0.25062 0.25130 0.25766 0.26148 0.26701 Eigenvalues --- 0.28198 0.29306 0.29612 0.30143 0.30976 Eigenvalues --- 0.33094 0.33745 0.34340 0.34533 0.34710 Eigenvalues --- 0.34736 0.34976 0.35126 0.35470 0.35511 Eigenvalues --- 0.35537 0.35574 0.35597 0.35636 0.35654 Eigenvalues --- 0.35992 0.36067 0.36255 0.36519 0.37425 Eigenvalues --- 0.38662 0.40657 0.40787 0.42749 0.43141 Eigenvalues --- 0.43523 0.44020 0.45995 0.46157 0.46629 Eigenvalues --- 0.47292 0.47391 0.47789 0.47898 0.48193 Eigenvalues --- 0.48578 0.49465 0.50756 0.51954 0.52141 Eigenvalues --- 0.52628 0.53946 0.54459 0.56823 0.60718 Eigenvalues --- 0.66044 0.67373 1.29978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.48556370D-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= 2.81495617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13819 D100 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.307502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976561 7.927004 6.670884 2 9 0 -1.997757 10.815097 2.821751 3 9 0 2.359739 9.388046 -0.061915 4 8 0 1.085619 8.421233 4.461229 5 7 0 1.126774 11.192971 5.092116 6 7 0 2.133664 10.914636 5.950905 7 7 0 2.715846 12.606065 4.574924 8 7 0 -0.490488 7.381930 6.489613 9 7 0 3.766047 4.254116 11.994208 10 6 0 3.058704 11.785197 5.601538 11 6 0 1.495610 12.200602 4.282507 12 6 0 -0.102814 10.427990 5.112371 13 6 0 -0.055579 9.191723 4.175583 14 6 0 -1.349488 8.336411 4.371337 15 6 0 -1.363224 7.113829 3.443048 16 6 0 -1.475580 7.878465 5.801361 17 6 0 -2.192678 7.231301 8.033130 18 6 0 -0.873239 7.015041 7.765424 19 6 0 2.984015 4.723235 11.281810 20 6 0 0.122013 6.432875 8.683165 21 6 0 -0.114142 6.374133 10.060767 22 6 0 0.817850 5.812409 10.915235 23 6 0 2.013705 5.303885 10.399538 24 6 0 2.264838 5.364901 9.026416 25 6 0 1.323774 5.925796 8.179828 26 6 0 0.065309 9.651161 2.725979 27 6 0 1.174693 9.300937 1.960736 28 6 0 1.276526 9.742015 0.653131 29 6 0 0.310461 10.530616 0.055143 30 6 0 -0.801523 10.887494 0.807241 31 6 0 -0.900508 10.445497 2.113007 32 1 0 4.012330 11.835259 6.108036 33 1 0 0.851252 12.602822 3.514211 34 1 0 0.925565 7.985642 5.320488 35 1 0 -2.207853 8.969389 4.137411 36 1 0 -2.742835 7.006195 8.933916 37 1 0 -1.027320 6.785525 10.475279 38 1 0 0.628424 5.772840 11.981487 39 1 0 3.192717 4.971082 8.628293 40 1 0 1.513357 5.968207 7.114574 41 1 0 1.952435 8.686506 2.392886 42 1 0 0.429443 10.854628 -0.971494 43 1 0 -1.592424 11.502738 0.395405 44 1 0 -0.928566 11.082706 4.834568 45 1 0 -0.245219 10.104480 6.142786 46 1 0 -0.478099 6.499643 3.616340 47 1 0 -2.251521 6.506134 3.627319 48 1 0 -1.372652 7.422602 2.396448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797597 0.000000 5 N 5.476898 3.880727 5.598391 2.842929 0.000000 6 N 5.963113 5.183643 6.207704 3.087814 1.352338 7 N 7.660950 5.338468 5.655327 4.492592 2.188486 8 N 2.551573 5.245160 7.420971 2.771030 4.369504 9 N 9.342946 12.664987 13.178962 9.016392 10.136683 10 C 7.242485 5.851164 6.189474 4.063204 2.083890 11 C 6.630860 4.032003 5.247017 3.805741 1.344183 12 C 4.116104 2.997933 5.823992 2.421453 1.448273 13 C 4.044524 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994220 5.875204 2.438242 3.848550 15 C 3.699059 3.806315 5.596184 2.956828 5.055583 16 C 1.735330 4.215988 7.167043 2.941138 4.273315 17 C 1.718774 6.327721 9.534453 4.992158 5.946693 18 C 2.540405 6.335998 8.794915 4.090501 5.348058 19 C 8.188604 11.554282 12.281298 7.987454 9.144350 20 C 3.985330 7.619283 9.498257 4.765170 6.046792 21 C 4.700654 8.699053 10.847693 6.081519 7.031967 22 C 6.073185 9.922652 11.647335 6.966481 7.934394 23 C 6.759169 10.192554 11.235751 6.770724 7.977262 24 C 6.291674 9.293665 9.939439 5.618954 7.123222 25 C 4.977411 7.977896 8.999262 4.484629 6.108674 26 C 5.271429 2.370688 3.620220 2.358993 3.017033 27 C 6.426982 3.619180 2.345856 2.652221 3.658910 28 C 7.589227 4.071283 1.345338 4.035161 4.672503 29 C 7.832710 3.614266 2.349193 4.946106 5.145501 30 C 6.919365 2.344028 3.605184 4.795350 4.708694 31 C 5.605984 1.357526 4.059273 3.681914 3.680173 32 H 8.027195 6.925428 6.840190 4.788861 3.125870 33 H 6.817625 3.433994 5.039741 4.293887 2.133864 34 H 4.129600 4.774444 5.744027 0.976566 3.221738 35 H 2.845342 2.276343 6.218722 3.354444 4.120135 36 H 2.454349 7.240265 10.612938 6.055107 6.874765 37 H 4.424470 8.703775 11.370037 6.580946 7.283142 38 H 6.770438 10.780629 12.692939 7.986069 8.780069 39 H 7.115400 9.737015 9.783820 5.805844 7.448796 40 H 4.918649 7.365365 7.994601 3.638754 5.615865 41 H 6.570625 4.507643 2.585363 2.258270 3.774907 42 H 8.864412 4.503506 2.589255 5.988862 6.112946 43 H 7.354139 2.554271 4.505625 5.761816 5.435907 44 H 4.186263 2.294824 6.136804 3.358537 2.074347 45 H 3.532777 3.821733 6.767377 2.726185 2.042324 46 H 4.196417 4.643692 5.470444 2.617548 5.175022 47 H 3.436254 4.390957 6.571118 3.936943 5.960281 48 H 4.593228 3.475725 4.882342 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433553 6.421697 0.000000 9 N 9.140499 11.220684 7.629016 0.000000 10 C 1.317434 1.358423 5.724876 9.903724 0.000000 11 C 2.200994 1.318668 5.659991 11.303622 2.087024 12 C 2.437581 3.602458 3.365348 10.022200 3.475125 13 C 3.303481 4.415654 2.969719 10.005783 4.296303 14 C 4.612444 5.899012 2.477097 10.046990 5.730592 15 C 5.741404 6.934307 3.180425 10.373511 6.784852 16 C 4.718828 6.436024 1.300248 8.886052 5.988507 17 C 6.051434 8.058591 2.302734 7.749851 7.363941 18 C 5.247932 7.370235 1.381593 6.857718 6.549578 19 C 8.214323 10.353417 6.488913 1.157220 9.063243 20 C 5.621225 7.855819 2.467293 5.384142 6.838709 21 C 6.523785 8.771561 3.729669 4.825820 7.696187 22 C 7.239383 9.484498 4.874554 3.504900 8.302470 23 C 7.161372 9.367015 5.086921 2.591465 8.131435 24 C 6.346300 8.511970 4.253892 3.506461 7.319850 25 C 5.523816 7.717460 2.875535 4.827909 6.632506 26 C 4.034180 4.378972 4.429814 11.345643 4.667265 27 C 4.409660 4.486981 5.192893 11.526321 4.793380 28 C 5.493282 5.065065 6.538873 12.842694 5.642472 29 C 6.183167 5.524653 7.208200 13.923965 6.315799 30 C 5.922275 5.433305 6.683942 13.784507 6.220331 31 C 4.914850 4.879252 5.358007 12.559780 5.444263 32 H 2.098004 2.150684 6.344534 9.601115 1.080948 33 H 3.229866 2.145189 6.157190 12.251827 3.146155 34 H 3.230470 5.010915 1.933010 8.156664 4.366450 35 H 5.091318 6.136745 3.316960 10.938490 6.148908 36 H 6.924920 8.953019 3.344976 7.700966 8.222011 37 H 6.892848 9.094184 4.065639 5.629525 8.089850 38 H 8.066706 10.291136 5.831108 3.485881 9.097167 39 H 6.604228 8.657376 4.894093 3.488859 7.457303 40 H 5.119187 7.208118 2.530728 5.641237 6.206026 41 H 4.202012 4.550497 4.944993 10.729429 4.595777 42 H 7.129346 6.249633 8.280943 14.926792 7.140289 43 H 6.715146 6.103024 7.438729 14.689724 6.986888 44 H 3.263696 3.958507 4.077601 10.951232 4.120688 45 H 2.520369 4.181391 2.755489 9.195442 3.746154 46 H 5.635927 6.957626 3.005708 9.656285 6.662363 47 H 6.638057 7.923500 3.472892 10.549291 7.743678 48 H 6.092842 6.951968 4.187346 11.338542 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386882 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976452 2.526698 1.506845 2.481720 17 C 7.236338 4.808033 4.826086 3.916754 4.665902 18 C 6.680733 4.390952 4.277086 3.673236 4.351181 19 C 10.349716 8.951800 8.927765 8.921263 9.276832 20 C 7.383715 5.363027 5.287824 4.937675 5.488939 21 C 8.362256 6.396914 6.525154 6.143796 6.775069 22 C 9.233713 7.471575 7.589832 7.341018 7.892044 23 C 9.233158 7.660955 7.624621 7.539661 7.941807 24 C 8.356027 6.823517 6.599961 6.600226 6.884445 25 C 7.388628 5.631536 5.348165 5.240420 5.573909 26 C 3.311826 2.515273 1.525467 2.537207 2.998825 27 C 3.728494 3.582607 2.535950 3.621159 3.663565 28 C 4.389194 4.717835 3.805916 4.764108 4.653953 29 C 4.697238 5.075125 4.347948 5.118544 5.094463 30 C 4.367900 4.385600 3.844191 4.417134 4.637191 31 C 3.678111 3.103676 2.557356 3.122480 3.617061 32 H 3.130481 4.461633 5.222121 6.633789 7.634831 33 H 1.080397 2.862561 3.591010 4.876493 5.919292 34 H 4.378155 2.658183 1.930824 2.489939 3.086000 35 H 4.917055 2.740302 2.164064 1.091867 2.153751 36 H 8.159773 5.769107 5.885542 4.952577 5.662557 37 H 8.604572 6.548515 6.813240 6.306120 7.047900 38 H 10.066898 8.330059 8.549196 8.270334 8.869603 39 H 8.604184 7.280115 6.942036 7.076634 7.227360 40 H 6.845705 5.148834 4.635762 4.618400 4.802840 41 H 4.015997 3.827848 2.732284 3.865169 3.817034 42 H 5.527466 6.121988 5.430737 6.168618 6.057674 43 H 5.013235 5.061995 4.689609 5.088485 5.348195 44 H 2.726003 1.089814 2.184533 2.816718 4.228149 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069616 4.220292 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792678 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160097 3.753838 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764200 10.295899 6.771163 27 C 4.878295 7.245449 6.566105 10.540940 7.384102 28 C 6.127902 8.532493 7.914707 11.877394 8.761550 29 C 6.575931 8.988852 8.556217 12.919428 9.553521 30 C 5.869399 8.216844 7.963501 12.729689 9.095424 31 C 4.530377 6.859199 6.612003 11.484805 7.766187 32 H 6.772549 7.962697 7.060469 8.854731 7.138040 33 H 5.741494 7.651103 7.229798 11.268193 8.081963 34 H 2.451168 4.201297 3.186765 7.100555 3.790037 35 H 2.120158 4.265889 4.331646 9.799376 5.703163 36 H 3.489942 1.079241 2.204732 6.597069 2.932392 37 H 4.820889 2.742421 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644701 2.672083 3.401621 39 H 6.183642 5.870715 4.631880 2.673226 3.401334 40 H 3.782507 4.021672 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296220 9.786963 6.927980 42 H 7.639255 10.054216 9.631881 13.937836 10.623505 43 H 6.509483 8.771563 8.658743 13.616875 9.865586 44 H 3.391323 5.163535 5.013869 9.864994 6.126692 45 H 2.566222 3.952360 3.545701 8.111431 4.479852 46 H 2.769556 4.794073 4.199603 8.596586 5.102677 47 H 2.685486 4.465478 4.391191 9.443559 5.585750 48 H 3.436835 5.699229 5.407533 10.257523 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035560 9.075585 9.032085 7.931295 6.723581 27 C 8.708489 9.616663 9.375166 8.161165 7.077493 28 C 10.088618 10.998317 10.734658 9.499883 8.439013 29 C 10.842931 11.851604 11.714362 10.535081 9.393704 30 C 10.318463 11.425866 11.450518 10.366120 9.137307 31 C 8.964444 10.094428 10.178183 9.144784 7.885521 32 H 7.904161 8.341978 8.066619 7.310007 6.814867 33 H 9.087681 10.044202 10.101164 9.207069 8.159285 34 H 5.113531 6.002978 5.845735 4.732424 3.546458 35 H 6.797436 8.065997 8.394743 7.543187 6.170655 36 H 2.929047 4.246084 5.260283 5.270597 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271288 9.065216 8.692085 7.425252 6.442471 42 H 11.919778 12.917785 12.752294 11.552661 10.432637 43 H 11.041156 12.200660 12.309047 11.271462 10.010182 44 H 7.081462 8.234107 8.545211 7.775777 6.546566 45 H 5.411399 6.506017 6.802087 6.089278 4.906391 46 H 6.455917 7.444840 7.324664 6.170921 4.939785 47 H 6.780491 7.938263 8.093238 7.130929 5.817634 48 H 7.837405 8.942078 8.944597 7.837215 6.554283 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638046 5.628061 6.451534 7.214114 7.222871 33 H 3.154571 3.663379 4.068274 4.068371 3.605787 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036019 4.987790 5.044229 4.092300 36 H 7.308899 8.320943 9.602676 10.028797 9.212819 37 H 8.334108 9.147327 10.512999 11.153233 10.504671 38 H 10.051015 10.637731 12.021067 12.844268 12.372074 39 H 8.156048 8.202218 9.488772 10.616719 10.588992 40 H 5.909379 6.146855 7.486519 8.491060 8.327095 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913685 4.968188 4.034056 45 H 3.460707 4.489028 5.708187 6.127787 5.421312 46 H 3.319654 3.649656 4.729936 5.436239 5.220046 47 H 4.008904 4.725184 5.635942 5.959920 5.408480 48 H 2.672602 3.194832 3.928992 4.239615 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482875 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996789 4.958478 0.000000 35 H 2.825996 7.126518 4.790442 3.490808 0.000000 36 H 7.857975 8.771415 8.579796 5.241502 5.210260 37 H 9.129024 8.364850 9.264257 5.641446 6.806725 38 H 11.025346 9.094019 10.880858 7.025219 8.932633 39 H 9.443128 7.358015 9.480493 5.016884 8.082119 40 H 7.133620 6.456028 7.577540 2.763022 5.631874 41 H 3.363282 5.287736 4.219894 3.180648 4.520109 42 H 3.383830 7.994902 4.832768 6.932983 6.050650 43 H 2.132291 8.009868 4.112017 6.554897 4.560616 44 H 2.795302 5.157569 2.687350 3.642214 2.566848 45 H 4.096927 4.596034 3.788584 2.556635 3.026862 46 H 4.243607 7.405491 6.247111 2.661313 3.059937 47 H 4.431361 8.590074 6.841754 3.892254 2.515895 48 H 3.072646 7.889579 5.747158 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.708953 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821437 10.108596 7.363625 5.465919 42 H 11.090128 12.235537 13.915599 11.593434 9.509810 43 H 9.718463 11.143398 13.114923 11.547318 9.242518 44 H 6.059222 7.091766 9.038659 8.290312 6.108971 45 H 4.860850 5.513406 7.322348 6.659499 4.598447 46 H 5.801917 6.886830 8.469258 6.397739 4.060291 47 H 5.352702 6.962132 8.867013 7.550222 5.159904 48 H 6.692479 8.111265 9.929702 8.104840 5.718830 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967123 4.508137 0.000000 45 H 4.571879 7.185462 6.066504 1.770685 0.000000 46 H 3.490946 6.390442 6.053685 4.763556 4.408175 47 H 4.893986 6.873577 5.987131 4.914537 4.827102 48 H 3.557200 5.135113 4.549724 4.420181 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724399 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4786927713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000022 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2785 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000225 0.000000019 2 9 0.000000286 0.000000669 0.000000360 3 9 0.000000152 0.000000629 0.000000067 4 8 0.000000040 -0.000000018 -0.000000012 5 7 0.000000138 -0.000000060 0.000000464 6 7 0.000000415 -0.000000333 0.000000404 7 7 0.000000530 -0.000000171 0.000000788 8 7 -0.000000031 -0.000000135 -0.000000103 9 7 -0.000000517 -0.000001556 -0.000000727 10 6 0.000000288 -0.000000258 0.000000289 11 6 0.000000630 0.000000021 0.000000679 12 6 0.000000253 -0.000000040 0.000000282 13 6 0.000000047 0.000000402 0.000000072 14 6 0.000000040 0.000000290 -0.000000057 15 6 -0.000000199 0.000000597 -0.000000203 16 6 -0.000000162 0.000000237 -0.000000174 17 6 -0.000000080 -0.000000038 -0.000000269 18 6 -0.000000279 -0.000000274 -0.000000047 19 6 -0.000000468 -0.000001152 -0.000000660 20 6 -0.000000221 -0.000000434 -0.000000350 21 6 -0.000000244 -0.000000641 -0.000000469 22 6 -0.000000232 -0.000001005 -0.000000492 23 6 -0.000000346 -0.000001041 -0.000000493 24 6 -0.000000388 -0.000000769 -0.000000472 25 6 -0.000000294 -0.000000530 -0.000000369 26 6 0.000000129 0.000000495 0.000000147 27 6 0.000000170 0.000000485 0.000000053 28 6 -0.000000027 0.000000668 0.000000407 29 6 0.000000259 0.000000847 0.000000228 30 6 0.000000274 0.000000852 0.000000358 31 6 0.000000157 0.000000697 0.000000414 32 1 0.000000393 -0.000000543 0.000000500 33 1 0.000000411 0.000000299 0.000000575 34 1 -0.000000066 -0.000000051 -0.000000036 35 1 0.000000013 0.000000560 0.000000077 36 1 -0.000000128 -0.000000191 -0.000000274 37 1 -0.000000189 -0.000000663 -0.000000256 38 1 -0.000000322 -0.000001120 -0.000000429 39 1 -0.000000415 -0.000000862 -0.000000588 40 1 -0.000000278 -0.000000393 -0.000000431 41 1 -0.000000013 0.000000352 0.000000006 42 1 0.000000224 0.000001010 0.000000372 43 1 0.000000294 0.000001031 0.000000477 44 1 0.000000269 0.000000282 0.000000363 45 1 0.000000184 -0.000000024 0.000000307 46 1 -0.000000230 0.000000383 -0.000000319 47 1 -0.000000264 0.000000590 -0.000000301 48 1 -0.000000141 0.000000679 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000078 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 153 DE= 4.50D-11 DEPred=-4.31D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00320 0.00393 0.00520 0.00806 Eigenvalues --- 0.00880 0.01031 0.01253 0.01659 0.01704 Eigenvalues --- 0.01835 0.01958 0.02023 0.02117 0.02131 Eigenvalues --- 0.02177 0.02191 0.02210 0.02229 0.02232 Eigenvalues --- 0.02237 0.02252 0.02261 0.02265 0.02279 Eigenvalues --- 0.02291 0.02310 0.02346 0.02371 0.02443 Eigenvalues --- 0.02523 0.02858 0.03339 0.03423 0.04417 Eigenvalues --- 0.04920 0.05071 0.05174 0.05550 0.05594 Eigenvalues --- 0.05623 0.06097 0.06646 0.07026 0.07301 Eigenvalues --- 0.07380 0.08476 0.08676 0.09584 0.12566 Eigenvalues --- 0.14988 0.15684 0.15865 0.15895 0.15975 Eigenvalues --- 0.15996 0.16000 0.16002 0.16006 0.16017 Eigenvalues --- 0.16050 0.16083 0.16196 0.17428 0.18121 Eigenvalues --- 0.19149 0.19199 0.20926 0.21967 0.22212 Eigenvalues --- 0.22768 0.22976 0.23244 0.23594 0.23863 Eigenvalues --- 0.24046 0.24177 0.24772 0.24892 0.25009 Eigenvalues --- 0.25081 0.25128 0.25767 0.26151 0.26709 Eigenvalues --- 0.28159 0.29306 0.29622 0.30143 0.30973 Eigenvalues --- 0.33100 0.33741 0.34351 0.34532 0.34710 Eigenvalues --- 0.34735 0.34975 0.35124 0.35468 0.35512 Eigenvalues --- 0.35537 0.35574 0.35597 0.35636 0.35653 Eigenvalues --- 0.35992 0.36079 0.36256 0.36527 0.37436 Eigenvalues --- 0.38647 0.40693 0.40736 0.42740 0.43129 Eigenvalues --- 0.43528 0.43955 0.45996 0.46155 0.46636 Eigenvalues --- 0.47295 0.47415 0.47799 0.47897 0.48180 Eigenvalues --- 0.48579 0.49465 0.50750 0.51946 0.52155 Eigenvalues --- 0.52596 0.53924 0.54427 0.56727 0.60641 Eigenvalues --- 0.65733 0.67373 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.30636706D-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= 2.83355871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 -0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14252 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00001 -0.00001 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.159377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976548 7.927034 6.670900 2 9 0 -1.997758 10.815085 2.821741 3 9 0 2.359746 9.388034 -0.061912 4 8 0 1.085629 8.421248 4.461240 5 7 0 1.126770 11.192998 5.092100 6 7 0 2.133672 10.914671 5.950877 7 7 0 2.715823 12.606108 4.574893 8 7 0 -0.490479 7.381943 6.489626 9 7 0 3.766016 4.254033 11.994200 10 6 0 3.058700 11.785241 5.601502 11 6 0 1.495588 12.200634 4.282489 12 6 0 -0.102812 10.428007 5.112366 13 6 0 -0.055572 9.191734 4.175588 14 6 0 -1.349478 8.336419 4.371347 15 6 0 -1.363210 7.113830 3.443067 16 6 0 -1.475569 7.878483 5.801374 17 6 0 -2.192669 7.231327 8.033144 18 6 0 -0.873231 7.015055 7.765437 19 6 0 2.983993 4.723173 11.281806 20 6 0 0.122015 6.432875 8.683175 21 6 0 -0.114151 6.374105 10.060774 22 6 0 0.817834 5.812361 10.915237 23 6 0 2.013692 5.303846 10.399539 24 6 0 2.264837 5.364893 9.026420 25 6 0 1.323780 5.925807 8.179837 26 6 0 0.065315 9.651161 2.725980 27 6 0 1.174701 9.300937 1.960741 28 6 0 1.276530 9.742002 0.653130 29 6 0 0.310459 10.530589 0.055134 30 6 0 -0.801526 10.887468 0.807229 31 6 0 -0.900507 10.445484 2.113000 32 1 0 4.012331 11.835312 6.107989 33 1 0 0.851218 12.602850 3.514200 34 1 0 0.925575 7.985663 5.320501 35 1 0 -2.207845 8.969394 4.137417 36 1 0 -2.742827 7.006223 8.933931 37 1 0 -1.027333 6.785485 10.475287 38 1 0 0.628398 5.772767 11.981486 39 1 0 3.192719 4.971081 8.628296 40 1 0 1.513371 5.968239 7.114585 41 1 0 1.952448 8.686517 2.392896 42 1 0 0.429438 10.854591 -0.971506 43 1 0 -1.592432 11.502702 0.395387 44 1 0 -0.928570 11.082715 4.834559 45 1 0 -0.245212 10.104504 6.142784 46 1 0 -0.478083 6.499649 3.616363 47 1 0 -2.251506 6.506134 3.627344 48 1 0 -1.372640 7.422596 2.396466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797599 0.000000 5 N 5.476893 3.880725 5.598389 2.842934 0.000000 6 N 5.963117 5.183641 6.207686 3.087810 1.352338 7 N 7.660945 5.338461 5.655329 4.492605 2.188486 8 N 2.551573 5.245163 7.420973 2.771033 4.369522 9 N 9.342945 12.665011 13.178975 9.016410 10.136757 10 C 7.242486 5.851158 6.189458 4.063208 2.083890 11 C 6.630850 4.031997 5.247028 3.805756 1.344183 12 C 4.116097 2.997936 5.823993 2.421454 1.448272 13 C 4.044522 2.870585 4.881465 1.406267 2.498596 14 C 2.846559 2.994216 5.875204 2.438242 3.848549 15 C 3.699063 3.806308 5.596185 2.956828 5.055583 16 C 1.735330 4.215985 7.167044 2.941138 4.273318 17 C 1.718774 6.327720 9.534454 4.992159 5.946702 18 C 2.540405 6.336002 8.794917 4.090505 5.348078 19 C 8.188603 11.554304 12.281309 7.987469 9.144418 20 C 3.985330 7.619292 9.498260 4.765177 6.046828 21 C 4.700654 8.699073 10.847705 6.081533 7.032023 22 C 6.073185 9.922676 11.647349 6.966498 7.934459 23 C 6.759169 10.192571 11.235760 6.770738 7.977321 24 C 6.291674 9.293673 9.939439 5.618960 7.123263 25 C 4.977411 7.977898 8.999259 4.484630 6.108702 26 C 5.271427 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832706 3.614266 2.349193 4.946107 5.145500 30 C 6.919359 2.344028 3.605184 4.795351 4.708693 31 C 5.605978 1.357526 4.059273 3.681915 3.680171 32 H 8.027200 6.925422 6.840166 4.788862 3.125870 33 H 6.817610 3.433988 5.039770 4.293906 2.133864 34 H 4.129599 4.774444 5.744028 0.976566 3.221746 35 H 2.845340 2.276338 6.218722 3.354444 4.120132 36 H 2.454348 7.240264 10.612939 6.055108 6.874775 37 H 4.424470 8.703802 11.370054 6.580965 7.283202 38 H 6.770438 10.780659 12.692957 7.986089 8.780144 39 H 7.115400 9.737018 9.783815 5.805845 7.448831 40 H 4.918650 7.365355 7.994589 3.638744 5.615872 41 H 6.570627 4.507643 2.585363 2.258271 3.774903 42 H 8.864407 4.503506 2.589255 5.988863 6.112946 43 H 7.354131 2.554271 4.505625 5.761816 5.435907 44 H 4.186250 2.294827 6.136807 3.358537 2.074346 45 H 3.532772 3.821737 6.767377 2.726184 2.042325 46 H 4.196422 4.643687 5.470444 2.617548 5.175025 47 H 3.436259 4.390950 6.571119 3.936942 5.960281 48 H 4.593231 3.475718 4.882343 3.362096 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433576 6.421720 0.000000 9 N 9.140590 11.220792 7.629017 0.000000 10 C 1.317434 1.358423 5.724900 9.903837 0.000000 11 C 2.200994 1.318668 5.660009 11.303708 2.087024 12 C 2.437581 3.602458 3.365359 10.022246 3.475125 13 C 3.303476 4.415657 2.969724 10.005804 4.296301 14 C 4.612443 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934310 3.180419 10.373489 6.784852 16 C 4.718836 6.436029 1.300248 8.886053 5.988515 17 C 6.051454 8.058603 2.302734 7.749849 7.363960 18 C 5.247961 7.370261 1.381593 6.857718 6.549609 19 C 8.214408 10.353515 6.488914 1.157220 9.063347 20 C 5.621273 7.855866 2.467293 5.384142 6.838761 21 C 6.523856 8.771631 3.729672 4.825820 7.696265 22 C 7.239466 9.484584 4.874557 3.504900 8.302564 23 C 7.161448 9.367097 5.086922 2.591465 8.131524 24 C 6.346354 8.512031 4.253890 3.506460 7.319915 25 C 5.523853 7.717501 2.875532 4.827909 6.632551 26 C 4.034169 4.378971 4.429818 11.345663 4.667256 27 C 4.409643 4.486981 5.192896 11.526338 4.793366 28 C 5.493266 5.065065 6.538875 12.842710 5.642458 29 C 6.183156 5.524652 7.208201 13.923984 6.315788 30 C 5.922267 5.433302 6.683943 13.784528 6.220321 31 C 4.914843 4.879247 5.358009 12.559801 5.444255 32 H 2.098004 2.150684 6.344560 9.601247 1.080948 33 H 3.229866 2.145189 6.157206 12.251905 3.146155 34 H 3.230474 5.010932 1.933014 8.156679 4.366461 35 H 5.091317 6.136740 3.316961 10.938495 6.148905 36 H 6.924942 8.953032 3.344976 7.700963 8.222032 37 H 6.892925 9.094258 4.065645 5.629524 8.089933 38 H 8.066801 10.291235 5.831112 3.485881 9.097276 39 H 6.604272 8.657433 4.894090 3.488858 7.457361 40 H 5.119198 7.208137 2.530721 5.641237 6.206044 41 H 4.201993 4.550500 4.944998 10.729444 4.595763 42 H 7.129335 6.249633 8.280944 14.926810 7.140278 43 H 6.715140 6.103019 7.438730 14.689746 6.986880 44 H 3.263699 3.958504 4.077608 10.951278 4.120688 45 H 2.520375 4.181392 2.755503 9.195490 3.746158 46 H 5.635924 6.957633 3.005700 9.656257 6.662365 47 H 6.638056 7.923502 3.472882 10.549256 7.743679 48 H 6.092837 6.951970 4.187341 11.338522 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895162 3.919047 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481719 17 C 7.236344 4.808037 4.826088 3.916754 4.665899 18 C 6.680753 4.390965 4.277092 3.673236 4.351174 19 C 10.349793 8.951842 8.927784 8.921264 9.276812 20 C 7.383752 5.363050 5.287834 4.937675 5.488927 21 C 8.362313 6.396952 6.525173 6.143801 6.775056 22 C 9.233783 7.471619 7.589854 7.341022 7.892027 23 C 9.233224 7.660993 7.624637 7.539662 7.941789 24 C 8.356075 6.823540 6.599969 6.600223 6.884427 25 C 7.388660 5.631549 5.348169 5.240416 5.573895 26 C 3.311830 2.515273 1.525467 2.537207 2.998824 27 C 3.728502 3.582607 2.535950 3.621160 3.663567 28 C 4.389203 4.717836 3.805916 4.764108 4.653952 29 C 4.697245 5.075127 4.347948 5.118542 5.094458 30 C 4.367902 4.385603 3.844191 4.417130 4.637184 31 C 3.678111 3.103678 2.557356 3.122477 3.617056 32 H 3.130480 4.461633 5.222117 6.633790 7.634831 33 H 1.080397 2.862560 3.591018 4.876494 5.919298 34 H 4.378170 2.658185 1.930825 2.489938 3.085999 35 H 4.917049 2.740300 2.164063 1.091867 2.153751 36 H 8.159778 5.769111 5.885544 4.952577 5.662553 37 H 8.604634 6.548559 6.813264 6.306129 7.047889 38 H 10.066979 8.330110 8.549223 8.270340 8.869586 39 H 8.604228 7.280132 6.942040 7.076628 7.227342 40 H 6.845717 5.148831 4.635754 4.618391 4.802827 41 H 4.016006 3.827846 2.732285 3.865172 3.817040 42 H 5.527474 6.121991 5.430737 6.168616 6.057668 43 H 5.013237 5.061999 4.689608 5.088480 5.348186 44 H 2.725998 1.089814 2.184531 2.816713 4.228145 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069624 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712034 3.512142 2.171897 1.091935 48 H 5.883321 4.245124 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452703 2.418696 25 C 4.160094 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764204 10.295917 6.771170 27 C 4.878297 7.245451 6.566109 10.540954 7.384108 28 C 6.127901 8.532494 7.914709 11.877408 8.761555 29 C 6.575929 8.988851 8.556218 12.919444 9.553526 30 C 5.869396 8.216843 7.963503 12.729707 9.095430 31 C 4.530375 6.859198 6.612006 11.484824 7.766195 32 H 6.772559 7.962721 7.060505 8.854851 7.138099 33 H 5.741493 7.651102 7.229812 11.268262 8.081994 34 H 2.451167 4.201298 3.186769 7.100569 3.790044 35 H 2.120158 4.265888 4.331647 9.799381 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932393 37 H 4.820894 2.742416 2.723920 4.581958 2.158009 38 H 6.859628 5.067072 4.644700 2.672083 3.401621 39 H 6.183639 5.870717 4.631880 2.673226 3.401334 40 H 3.782502 4.021676 2.686132 4.591149 2.147611 41 H 4.901219 7.149264 6.296224 9.786975 6.927986 42 H 7.639253 10.054215 9.631883 13.937852 10.623509 43 H 6.509479 8.771560 8.658745 13.616894 9.865592 44 H 3.391319 5.163534 5.013877 9.865035 6.126710 45 H 2.566224 3.952366 3.545716 8.111475 4.479877 46 H 2.769555 4.794071 4.199595 8.596560 5.102661 47 H 2.685485 4.465472 4.391179 9.443526 5.585731 48 H 3.436835 5.699226 5.407527 10.257505 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075605 9.032100 7.931301 6.723582 27 C 8.708503 9.616680 9.375178 8.161168 7.077492 28 C 10.088631 10.998333 10.734669 9.499885 8.439010 29 C 10.842946 11.851622 11.714374 10.535084 9.393702 30 C 10.318480 11.425886 11.450533 10.366124 9.137306 31 C 8.964463 10.094449 10.178198 9.144790 7.885521 32 H 7.904249 8.342085 8.066722 7.310082 6.814918 33 H 9.087730 10.044262 10.101222 9.207112 8.159313 34 H 5.113544 6.002993 5.845748 4.732430 3.546460 35 H 6.797443 8.066005 8.394748 7.543186 6.170653 36 H 2.929041 4.246079 5.260282 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271301 9.065231 8.692096 7.425255 6.442470 42 H 11.919793 12.917802 12.752306 11.552663 10.432634 43 H 11.041174 12.200681 12.309062 11.271466 10.010180 44 H 7.081497 8.234148 8.545246 7.775798 6.546576 45 H 5.411442 6.506064 6.802127 6.089303 4.906407 46 H 6.455899 7.444818 7.324640 6.170899 4.939767 47 H 6.780467 7.938233 8.093209 7.130905 5.817615 48 H 7.837394 8.942064 8.944581 7.837198 6.554269 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628043 6.451514 7.214098 7.222859 33 H 3.154585 3.663401 4.068300 4.068393 3.605800 34 H 3.200855 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044226 4.092296 36 H 7.308899 8.320945 9.602676 10.028796 9.212817 37 H 8.334131 9.147347 10.513018 11.153254 10.504694 38 H 10.051040 10.637753 12.021088 12.844292 12.372101 39 H 8.156049 8.202216 9.488769 10.616716 10.588991 40 H 5.909368 6.146844 7.486507 8.491048 8.327083 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913688 4.968193 4.034062 45 H 3.460707 4.489027 5.708187 6.127789 5.421316 46 H 3.319653 3.649658 4.729934 5.436234 5.220039 47 H 4.008904 4.725186 5.635941 5.959915 5.408473 48 H 2.672601 3.194835 3.928991 4.239609 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996799 4.958495 0.000000 35 H 2.825993 7.126516 4.790435 3.490807 0.000000 36 H 7.857974 8.771442 8.579794 5.241503 5.210259 37 H 9.129048 8.364942 9.264309 5.641462 6.806737 38 H 11.025373 9.094143 10.880929 7.025237 8.932644 39 H 9.443128 7.358082 9.480533 5.016887 8.082116 40 H 7.133610 6.456050 7.577551 2.763013 5.631866 41 H 3.363282 5.287716 4.219917 3.180650 4.520112 42 H 3.383830 7.994885 4.832791 6.932983 6.050647 43 H 2.132291 8.009858 4.112025 6.554897 4.560610 44 H 2.795306 5.157570 2.687341 3.642214 2.566842 45 H 4.096930 4.596040 3.788581 2.556635 3.026863 46 H 4.243602 7.405492 6.247123 2.661311 3.059937 47 H 4.431356 8.590075 6.841757 3.892252 2.515895 48 H 3.072640 7.889574 5.747166 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821454 10.108615 7.363623 5.465909 42 H 11.090126 12.235558 13.915622 11.593430 9.509796 43 H 9.718460 11.143422 13.114951 11.547317 9.242506 44 H 6.059221 7.091808 9.038709 8.290327 6.108966 45 H 4.860856 5.513455 7.322403 6.659517 4.598446 46 H 5.801914 6.886814 8.469235 6.397717 4.060276 47 H 5.352696 6.962109 8.866982 7.550198 5.159891 48 H 6.692476 8.111258 9.929688 8.104822 5.718817 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967129 4.508143 0.000000 45 H 4.571877 7.185465 6.066509 1.770685 0.000000 46 H 3.490952 6.390436 6.053677 4.763553 4.408175 47 H 4.893992 6.873570 5.987120 4.914532 4.827102 48 H 3.557207 5.135106 4.549713 4.420178 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724394 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4773128974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000046 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000203 -0.000000164 2 9 0.000000287 0.000000732 0.000000373 3 9 0.000000072 0.000000638 0.000000127 4 8 -0.000000039 0.000000160 -0.000000026 5 7 0.000000538 -0.000000154 0.000000503 6 7 0.000000019 -0.000000089 0.000000267 7 7 0.000000678 -0.000000100 0.000000559 8 7 -0.000000220 -0.000000060 -0.000000124 9 7 -0.000000472 -0.000001322 -0.000000720 10 6 0.000000457 -0.000000512 0.000000640 11 6 0.000000131 -0.000000036 0.000000606 12 6 0.000000329 0.000000238 0.000000315 13 6 0.000000034 0.000000261 0.000000089 14 6 -0.000000073 0.000000496 0.000000007 15 6 -0.000000166 0.000000486 -0.000000201 16 6 -0.000000048 0.000000068 -0.000000077 17 6 -0.000000128 -0.000000202 -0.000000182 18 6 -0.000000023 -0.000000183 -0.000000385 19 6 -0.000000235 -0.000001480 -0.000000434 20 6 -0.000000286 -0.000000544 -0.000000318 21 6 -0.000000263 -0.000000681 -0.000000379 22 6 -0.000000416 -0.000000820 -0.000000327 23 6 -0.000000396 -0.000000925 -0.000000581 24 6 -0.000000357 -0.000000845 -0.000000710 25 6 -0.000000378 -0.000000582 -0.000000462 26 6 0.000000132 0.000000414 0.000000186 27 6 -0.000000030 0.000000427 0.000000173 28 6 0.000000178 0.000000632 0.000000140 29 6 0.000000204 0.000000909 0.000000347 30 6 0.000000245 0.000000923 0.000000432 31 6 0.000000235 0.000000667 0.000000327 32 1 0.000000433 -0.000000541 0.000000516 33 1 0.000000487 0.000000265 0.000000628 34 1 -0.000000059 -0.000000102 -0.000000145 35 1 0.000000054 0.000000486 0.000000085 36 1 -0.000000177 -0.000000160 -0.000000186 37 1 -0.000000146 -0.000000597 -0.000000270 38 1 -0.000000251 -0.000001019 -0.000000412 39 1 -0.000000392 -0.000000870 -0.000000576 40 1 -0.000000327 -0.000000439 -0.000000383 41 1 0.000000006 0.000000241 0.000000007 42 1 0.000000266 0.000001045 0.000000372 43 1 0.000000365 0.000001080 0.000000500 44 1 0.000000325 0.000000221 0.000000460 45 1 0.000000206 -0.000000042 0.000000205 46 1 -0.000000271 0.000000394 -0.000000321 47 1 -0.000000252 0.000000609 -0.000000318 48 1 -0.000000159 0.000000712 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000113 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 154 DE= -2.77D-11 DEPred=-2.16D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00204 0.00285 0.00375 0.00525 0.00807 Eigenvalues --- 0.00915 0.01023 0.01253 0.01667 0.01712 Eigenvalues --- 0.01834 0.01972 0.02034 0.02120 0.02138 Eigenvalues --- 0.02178 0.02191 0.02212 0.02226 0.02231 Eigenvalues --- 0.02237 0.02252 0.02263 0.02269 0.02281 Eigenvalues --- 0.02290 0.02310 0.02345 0.02374 0.02443 Eigenvalues --- 0.02522 0.03211 0.03347 0.03434 0.04414 Eigenvalues --- 0.04932 0.05053 0.05197 0.05554 0.05590 Eigenvalues --- 0.05622 0.06105 0.06660 0.07051 0.07299 Eigenvalues --- 0.07433 0.08476 0.08660 0.09598 0.12576 Eigenvalues --- 0.15000 0.15696 0.15858 0.15911 0.15974 Eigenvalues --- 0.15997 0.16002 0.16003 0.16012 0.16015 Eigenvalues --- 0.16048 0.16110 0.16199 0.17472 0.18142 Eigenvalues --- 0.19132 0.19325 0.21295 0.21940 0.22200 Eigenvalues --- 0.22771 0.22969 0.23361 0.23592 0.23831 Eigenvalues --- 0.24055 0.24175 0.24777 0.24898 0.25026 Eigenvalues --- 0.25058 0.25132 0.25765 0.26155 0.26699 Eigenvalues --- 0.28241 0.29309 0.29613 0.30147 0.30981 Eigenvalues --- 0.33099 0.33753 0.34333 0.34532 0.34709 Eigenvalues --- 0.34733 0.34975 0.35127 0.35469 0.35512 Eigenvalues --- 0.35538 0.35576 0.35598 0.35639 0.35651 Eigenvalues --- 0.35995 0.36078 0.36252 0.36508 0.37426 Eigenvalues --- 0.38638 0.40655 0.40908 0.42760 0.43247 Eigenvalues --- 0.43520 0.44118 0.45996 0.46162 0.46630 Eigenvalues --- 0.47295 0.47407 0.47791 0.47901 0.48248 Eigenvalues --- 0.48578 0.49463 0.50775 0.51827 0.52189 Eigenvalues --- 0.52625 0.53938 0.54516 0.57022 0.60792 Eigenvalues --- 0.66314 0.67374 1.30085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.69501512D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35996 0.64004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.128312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927025 6.670894 2 9 0 -1.997759 10.815087 2.821744 3 9 0 2.359746 9.388044 -0.061911 4 8 0 1.085625 8.421243 4.461236 5 7 0 1.126768 11.192988 5.092108 6 7 0 2.133663 10.914659 5.950893 7 7 0 2.715831 12.606089 4.574907 8 7 0 -0.490483 7.381935 6.489619 9 7 0 3.766030 4.254065 11.994201 10 6 0 3.058698 11.785224 5.601521 11 6 0 1.495595 12.200620 4.282497 12 6 0 -0.102816 10.428000 5.112368 13 6 0 -0.055576 9.191730 4.175586 14 6 0 -1.349482 8.336414 4.371342 15 6 0 -1.363212 7.113827 3.443059 16 6 0 -1.475574 7.878475 5.801368 17 6 0 -2.192672 7.231319 8.033139 18 6 0 -0.873234 7.015050 7.765431 19 6 0 2.984002 4.723197 11.281806 20 6 0 0.122015 6.432875 8.683170 21 6 0 -0.114142 6.374127 10.060771 22 6 0 0.817846 5.812390 10.915236 23 6 0 2.013698 5.303861 10.399537 24 6 0 2.264832 5.364885 9.026415 25 6 0 1.323772 5.925792 8.179831 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174699 9.300939 1.960740 28 6 0 1.276530 9.742010 0.653132 29 6 0 0.310461 10.530602 0.055138 30 6 0 -0.801524 10.887479 0.807234 31 6 0 -0.900508 10.445489 2.113003 32 1 0 4.012325 11.835292 6.108014 33 1 0 0.851232 12.602836 3.514203 34 1 0 0.925571 7.985654 5.320495 35 1 0 -2.207849 8.969389 4.137412 36 1 0 -2.742828 7.006217 8.933927 37 1 0 -1.027318 6.785521 10.475285 38 1 0 0.628418 5.772815 11.981488 39 1 0 3.192709 4.971061 8.628291 40 1 0 1.513356 5.968206 7.114576 41 1 0 1.952445 8.686515 2.392894 42 1 0 0.429442 10.854610 -0.971500 43 1 0 -1.592429 11.502716 0.395394 44 1 0 -0.928572 11.082710 4.834561 45 1 0 -0.245220 10.104494 6.142785 46 1 0 -0.478085 6.499645 3.616355 47 1 0 -2.251508 6.506130 3.627333 48 1 0 -1.372641 7.422595 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476890 3.880726 5.598390 2.842931 0.000000 6 N 5.963109 5.183642 6.207695 3.087812 1.352338 7 N 7.660942 5.338464 5.655324 4.492596 2.188486 8 N 2.551573 5.245162 7.420972 2.771032 4.369515 9 N 9.342946 12.665001 13.178968 9.016401 10.136727 10 C 7.242480 5.851161 6.189464 4.063204 2.083890 11 C 6.630849 4.032000 5.247020 3.805747 1.344183 12 C 4.116096 2.997934 5.823992 2.421454 1.448272 13 C 4.044521 2.870585 4.881465 1.406267 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848549 15 C 3.699065 3.806312 5.596186 2.956828 5.055583 16 C 1.735330 4.215985 7.167044 2.941138 4.273316 17 C 1.718774 6.327719 9.534453 4.992158 5.946693 18 C 2.540405 6.335999 8.794916 4.090503 5.348068 19 C 8.188604 11.554295 12.281303 7.987462 9.144390 20 C 3.985330 7.619288 9.498258 4.765173 6.046812 21 C 4.700655 8.699061 10.847696 6.081523 7.031991 22 C 6.073185 9.922663 11.647339 6.966487 7.934424 23 C 6.759169 10.192564 11.235755 6.770731 7.977296 24 C 6.291673 9.293672 9.939441 5.618960 7.123254 25 C 4.977411 7.977900 8.999263 4.484633 6.108698 26 C 5.271427 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832707 3.614266 2.349193 4.946107 5.145500 30 C 6.919361 2.344028 3.605184 4.795351 4.708693 31 C 5.605979 1.357526 4.059273 3.681915 3.680172 32 H 8.027192 6.925425 6.840176 4.788860 3.125870 33 H 6.817613 3.433991 5.039751 4.293894 2.133864 34 H 4.129598 4.774444 5.744028 0.976566 3.221743 35 H 2.845341 2.276340 6.218722 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055106 6.874765 37 H 4.424470 8.703784 11.370041 6.580950 7.283162 38 H 6.770439 10.780641 12.692944 7.986075 8.780101 39 H 7.115399 9.737022 9.783821 5.805850 7.448830 40 H 4.918648 7.365365 7.994600 3.638758 5.615885 41 H 6.570626 4.507643 2.585363 2.258271 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112946 43 H 7.354133 2.554271 4.505625 5.761816 5.435907 44 H 4.186251 2.294825 6.136805 3.358537 2.074346 45 H 3.532768 3.821734 6.767377 2.726185 2.042324 46 H 4.196423 4.643690 5.470445 2.617547 5.175023 47 H 3.436262 4.390954 6.571119 3.936942 5.960281 48 H 4.593233 3.475722 4.882343 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421710 0.000000 9 N 9.140552 11.220746 7.629016 0.000000 10 C 1.317434 1.358423 5.724889 9.903789 0.000000 11 C 2.200994 1.318668 5.660002 11.303671 2.087024 12 C 2.437581 3.602458 3.365355 10.022228 3.475125 13 C 3.303478 4.415654 2.969722 10.005795 4.296301 14 C 4.612443 5.899011 2.477097 10.046990 5.730592 15 C 5.741402 6.934307 3.180419 10.373495 6.784850 16 C 4.718831 6.436025 1.300248 8.886052 5.988510 17 C 6.051439 8.058592 2.302734 7.749850 7.363946 18 C 5.247946 7.370247 1.381593 6.857718 6.549592 19 C 8.214372 10.353473 6.488913 1.157220 9.063302 20 C 5.621251 7.855844 2.467293 5.384142 6.838736 21 C 6.523815 8.771591 3.729670 4.825820 7.696220 22 C 7.239422 9.484538 4.874555 3.504900 8.302514 23 C 7.161416 9.367061 5.086922 2.591465 8.131485 24 C 6.346340 8.512013 4.253891 3.506460 7.319896 25 C 5.523847 7.717491 2.875534 4.827909 6.632541 26 C 4.034175 4.378970 4.429817 11.345654 4.667260 27 C 4.409652 4.486978 5.192895 11.526329 4.793371 28 C 5.493274 5.065062 6.538874 12.842702 5.642464 29 C 6.183162 5.524650 7.208201 13.923975 6.315793 30 C 5.922271 5.433302 6.683942 13.784519 6.220325 31 C 4.914847 4.879249 5.358008 12.559792 5.444259 32 H 2.098004 2.150684 6.344549 9.601191 1.080948 33 H 3.229866 2.145189 6.157200 12.251873 3.146155 34 H 3.230474 5.010923 1.933012 8.156672 4.366456 35 H 5.091318 6.136743 3.316961 10.938493 6.148907 36 H 6.924924 8.953020 3.344975 7.700964 8.222015 37 H 6.892874 9.094209 4.065641 5.629525 8.089878 38 H 8.066746 10.291179 5.831109 3.485881 9.097214 39 H 6.604271 8.657423 4.894092 3.488858 7.457353 40 H 5.119212 7.208145 2.530726 5.641237 6.206055 41 H 4.202003 4.550495 4.944996 10.729436 4.595768 42 H 7.129341 6.249631 8.280944 14.926801 7.140282 43 H 6.715143 6.103021 7.438730 14.689736 6.986884 44 H 3.263698 3.958506 4.077606 10.951261 4.120688 45 H 2.520372 4.181392 2.755499 9.195472 3.746157 46 H 5.635925 6.957627 3.005701 9.656265 6.662361 47 H 6.638056 7.923500 3.472884 10.549267 7.743677 48 H 6.092839 6.951967 4.187341 11.338527 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799421 2.545197 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976452 2.526698 1.506845 2.481720 17 C 7.236337 4.808031 4.826086 3.916754 4.665902 18 C 6.680742 4.390958 4.277089 3.673235 4.351177 19 C 10.349760 8.951826 8.927776 8.921263 9.276817 20 C 7.383734 5.363040 5.287829 4.937674 5.488931 21 C 8.362280 6.396929 6.525161 6.143797 6.775061 22 C 9.233745 7.471596 7.589841 7.341019 7.892034 23 C 9.233195 7.660978 7.624630 7.539661 7.941794 24 C 8.356061 6.823537 6.599968 6.600224 6.884430 25 C 7.388654 5.631550 5.348171 5.240418 5.573897 26 C 3.311826 2.515273 1.525467 2.537207 2.998825 27 C 3.728495 3.582607 2.535950 3.621160 3.663567 28 C 4.389196 4.717835 3.805916 4.764108 4.653953 29 C 4.697239 5.075126 4.347948 5.118543 5.094462 30 C 4.367900 4.385601 3.844190 4.417132 4.637188 31 C 3.678110 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633789 7.634829 33 H 1.080397 2.862560 3.591013 4.876493 5.919294 34 H 4.378163 2.658186 1.930825 2.489938 3.085997 35 H 4.917052 2.740301 2.164064 1.091867 2.153751 36 H 8.159770 5.769105 5.885542 4.952577 5.662557 37 H 8.604593 6.548529 6.813247 6.306123 7.047895 38 H 10.066933 8.330081 8.549206 8.270336 8.869593 39 H 8.604222 7.280136 6.942044 7.076631 7.227343 40 H 6.845726 5.148845 4.635765 4.618396 4.802826 41 H 4.015999 3.827847 2.732285 3.865171 3.817037 42 H 5.527468 6.121989 5.430737 6.168617 6.057672 43 H 5.013235 5.061997 4.689608 5.088483 5.348191 44 H 2.726001 1.089814 2.184532 2.816715 4.228147 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069618 4.220291 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541633 4.933510 3.763055 2.452704 2.418695 25 C 4.160096 3.753838 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295909 6.771166 27 C 4.878296 7.245450 6.566107 10.540947 7.384105 28 C 6.127901 8.532493 7.914708 11.877401 8.761552 29 C 6.575930 8.988851 8.556217 12.919436 9.553523 30 C 5.869397 8.216842 7.963502 12.729699 9.095427 31 C 4.530375 6.859197 6.612004 11.484816 7.766191 32 H 6.772553 7.962704 7.060486 8.854799 7.138071 33 H 5.741493 7.651099 7.229805 11.268233 8.081980 34 H 2.451167 4.201296 3.186766 7.100562 3.790040 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742420 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644700 2.672084 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901218 7.149262 6.296222 9.786969 6.927983 42 H 7.639254 10.054215 9.631882 13.937844 10.623507 43 H 6.509480 8.771560 8.658743 13.616885 9.865589 44 H 3.391320 5.163532 5.013873 9.865019 6.126703 45 H 2.566223 3.952359 3.545708 8.111459 4.479867 46 H 2.769555 4.794073 4.199597 8.596567 5.102665 47 H 2.685485 4.465478 4.391184 9.443536 5.585738 48 H 3.436835 5.699229 5.407529 10.257509 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035566 9.075593 9.032093 7.931301 6.723584 27 C 8.708493 9.616669 9.375172 8.161169 7.077495 28 C 10.088622 10.998322 10.734663 9.499886 8.439014 29 C 10.842936 11.851611 11.714368 10.535085 9.393706 30 C 10.318469 11.425874 11.450526 10.366124 9.137309 31 C 8.964451 10.094437 10.178191 9.144790 7.885524 32 H 7.904198 8.342028 8.066677 7.310059 6.814906 33 H 9.087702 10.044230 10.101197 9.207100 8.159308 34 H 5.113535 6.002983 5.845742 4.732430 3.546462 35 H 6.797439 8.066001 8.394746 7.543187 6.170655 36 H 2.929046 4.246082 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271292 9.065221 8.692090 7.425255 6.442473 42 H 11.919783 12.917791 12.752300 11.552664 10.432638 43 H 11.041163 12.200669 12.309055 11.271467 10.010183 44 H 7.081478 8.234128 8.545233 7.775796 6.546579 45 H 5.411418 6.506040 6.802112 6.089300 4.906409 46 H 6.455906 7.444826 7.324646 6.170902 4.939769 47 H 6.780479 7.938246 8.093218 7.130909 5.817616 48 H 7.837398 8.942068 8.944585 7.837201 6.554271 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638040 5.628050 6.451522 7.214105 7.222864 33 H 3.154576 3.663386 4.068283 4.068379 3.605791 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092298 36 H 7.308898 8.320943 9.602675 10.028796 9.212817 37 H 8.334115 9.147332 10.513004 11.153239 10.504678 38 H 10.051024 10.637738 12.021074 12.844277 12.372085 39 H 8.156054 8.202221 9.488775 10.616722 10.588996 40 H 5.909379 6.146855 7.486518 8.491059 8.327093 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982123 4.913685 4.968190 4.034058 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649658 4.729936 5.436238 5.220044 47 H 4.008904 4.725186 5.635942 5.959919 5.408477 48 H 2.672602 3.194834 3.928992 4.239613 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482869 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996794 4.958487 0.000000 35 H 2.825994 7.126516 4.790438 3.490808 0.000000 36 H 7.857973 8.771422 8.579791 5.241501 5.210259 37 H 9.129031 8.364882 9.264274 5.641449 6.806730 38 H 11.025357 9.094072 10.880889 7.025224 8.932638 39 H 9.443133 7.358073 9.480527 5.016891 8.082118 40 H 7.133620 6.456060 7.577559 2.763026 5.631871 41 H 3.363282 5.287724 4.219902 3.180649 4.520111 42 H 3.383830 7.994893 4.832777 6.932983 6.050648 43 H 2.132291 8.009863 4.112020 6.554897 4.560613 44 H 2.795303 5.157569 2.687346 3.642216 2.566845 45 H 4.096928 4.596037 3.788583 2.556637 3.026863 46 H 4.243606 7.405490 6.247115 2.661309 3.059937 47 H 4.431359 8.590073 6.841755 3.892251 2.515895 48 H 3.072645 7.889576 5.747161 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821441 10.108602 7.363629 5.465921 42 H 11.090126 12.235544 13.915607 11.593436 9.509807 43 H 9.718460 11.143406 13.114934 11.547322 9.242516 44 H 6.059218 7.091781 9.038681 8.290331 6.108979 45 H 4.860848 5.513422 7.322372 6.659521 4.598461 46 H 5.801918 6.886822 8.469244 6.397718 4.060273 47 H 5.352702 6.962123 8.866997 7.550199 5.159887 48 H 6.692480 8.111262 9.929694 8.104824 5.718817 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967125 4.508139 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490950 6.390440 6.053682 4.763554 4.408175 47 H 4.893989 6.873574 5.987127 4.914534 4.827102 48 H 3.557204 5.135111 4.549720 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780808708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000023 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3511 3433. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000189 -0.000000059 2 9 0.000000232 0.000000726 0.000000392 3 9 0.000000038 0.000000650 0.000000156 4 8 -0.000000038 0.000000123 -0.000000052 5 7 0.000000324 -0.000000028 0.000000391 6 7 0.000000361 -0.000000418 0.000000442 7 7 0.000000313 -0.000000252 0.000000685 8 7 -0.000000027 -0.000000106 -0.000000172 9 7 -0.000000480 -0.000001472 -0.000000695 10 6 0.000000433 -0.000000240 0.000000453 11 6 0.000000574 0.000000246 0.000000474 12 6 0.000000158 0.000000152 0.000000312 13 6 0.000000130 0.000000132 0.000000120 14 6 -0.000000039 0.000000411 -0.000000055 15 6 -0.000000175 0.000000491 -0.000000237 16 6 -0.000000193 0.000000215 -0.000000139 17 6 -0.000000126 -0.000000119 -0.000000199 18 6 -0.000000232 -0.000000223 -0.000000170 19 6 -0.000000401 -0.000001263 -0.000000611 20 6 -0.000000230 -0.000000493 -0.000000348 21 6 -0.000000240 -0.000000704 -0.000000326 22 6 -0.000000374 -0.000000923 -0.000000417 23 6 -0.000000344 -0.000001004 -0.000000542 24 6 -0.000000322 -0.000000811 -0.000000528 25 6 -0.000000330 -0.000000517 -0.000000428 26 6 0.000000153 0.000000464 0.000000180 27 6 0.000000046 0.000000472 0.000000133 28 6 0.000000166 0.000000657 0.000000125 29 6 0.000000212 0.000000852 0.000000365 30 6 0.000000243 0.000000894 0.000000375 31 6 0.000000227 0.000000688 0.000000281 32 1 0.000000390 -0.000000578 0.000000521 33 1 0.000000492 0.000000211 0.000000710 34 1 -0.000000075 -0.000000045 -0.000000095 35 1 0.000000056 0.000000507 0.000000099 36 1 -0.000000163 -0.000000172 -0.000000241 37 1 -0.000000178 -0.000000658 -0.000000278 38 1 -0.000000301 -0.000001103 -0.000000444 39 1 -0.000000398 -0.000000834 -0.000000585 40 1 -0.000000285 -0.000000389 -0.000000418 41 1 0.000000009 0.000000286 0.000000027 42 1 0.000000248 0.000001017 0.000000370 43 1 0.000000339 0.000001043 0.000000487 44 1 0.000000311 0.000000253 0.000000441 45 1 0.000000201 -0.000000057 0.000000280 46 1 -0.000000258 0.000000399 -0.000000315 47 1 -0.000000254 0.000000617 -0.000000306 48 1 -0.000000156 0.000000712 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001472 RMS 0.000000447 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 0.000000036 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 155 DE= -2.73D-12 DEPred=-3.13D-11 R= 8.72D-02 Trust test= 8.72D-02 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00353 0.00400 0.00504 0.00805 Eigenvalues --- 0.00894 0.01023 0.01256 0.01666 0.01712 Eigenvalues --- 0.01834 0.01969 0.02033 0.02119 0.02136 Eigenvalues --- 0.02178 0.02191 0.02211 0.02228 0.02232 Eigenvalues --- 0.02237 0.02253 0.02263 0.02267 0.02280 Eigenvalues --- 0.02291 0.02310 0.02347 0.02377 0.02444 Eigenvalues --- 0.02523 0.03083 0.03343 0.03423 0.04409 Eigenvalues --- 0.04925 0.05080 0.05183 0.05551 0.05593 Eigenvalues --- 0.05623 0.06098 0.06659 0.07044 0.07296 Eigenvalues --- 0.07381 0.08476 0.08671 0.09586 0.12572 Eigenvalues --- 0.14993 0.15683 0.15861 0.15893 0.15974 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16049 0.16077 0.16187 0.17458 0.18137 Eigenvalues --- 0.19143 0.19236 0.21019 0.21959 0.22191 Eigenvalues --- 0.22753 0.22974 0.23275 0.23597 0.23856 Eigenvalues --- 0.24050 0.24173 0.24773 0.24892 0.25014 Eigenvalues --- 0.25077 0.25130 0.25766 0.26151 0.26697 Eigenvalues --- 0.28183 0.29308 0.29622 0.30143 0.30978 Eigenvalues --- 0.33104 0.33746 0.34345 0.34532 0.34710 Eigenvalues --- 0.34735 0.34977 0.35124 0.35468 0.35512 Eigenvalues --- 0.35538 0.35574 0.35597 0.35636 0.35653 Eigenvalues --- 0.35992 0.36076 0.36255 0.36522 0.37430 Eigenvalues --- 0.38654 0.40694 0.40807 0.42749 0.43186 Eigenvalues --- 0.43523 0.43982 0.45996 0.46158 0.46621 Eigenvalues --- 0.47295 0.47404 0.47804 0.47901 0.48204 Eigenvalues --- 0.48577 0.49458 0.50762 0.51932 0.52141 Eigenvalues --- 0.52592 0.53926 0.54418 0.56715 0.60640 Eigenvalues --- 0.65721 0.67375 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.65425668D-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= 2.83486408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 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 0.000021 0.000004 NO Predicted change in Energy=-1.004015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927013 6.670890 2 9 0 -1.997752 10.815098 2.821753 3 9 0 2.359735 9.388034 -0.061919 4 8 0 1.085625 8.421232 4.461230 5 7 0 1.126781 11.192981 5.092103 6 7 0 2.133688 10.914643 5.950871 7 7 0 2.715834 12.606092 4.574899 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766029 4.254083 11.994214 10 6 0 3.058716 11.785215 5.601497 11 6 0 1.495595 12.200624 4.282499 12 6 0 -0.102804 10.427994 5.112372 13 6 0 -0.055573 9.191726 4.175585 14 6 0 -1.349483 8.336416 4.371343 15 6 0 -1.363223 7.113832 3.443057 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192677 7.231308 8.033135 18 6 0 -0.873237 7.015046 7.765431 19 6 0 2.984001 4.723211 11.281816 20 6 0 0.122012 6.432874 8.683172 21 6 0 -0.114161 6.374097 10.060770 22 6 0 0.817827 5.812365 10.915237 23 6 0 2.013697 5.303870 10.399544 24 6 0 2.264848 5.364924 9.026427 25 6 0 1.323787 5.925825 8.179840 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174694 9.300933 1.960736 28 6 0 1.276524 9.742006 0.653128 29 6 0 0.310457 10.530604 0.055140 30 6 0 -0.801524 10.887486 0.807239 31 6 0 -0.900505 10.445495 2.113008 32 1 0 4.012350 11.835277 6.107978 33 1 0 0.851220 12.602849 3.514220 34 1 0 0.925572 7.985646 5.320491 35 1 0 -2.207847 8.969396 4.137417 36 1 0 -2.742836 7.006201 8.933920 37 1 0 -1.027351 6.785464 10.475279 38 1 0 0.628386 5.772767 11.981485 39 1 0 3.192738 4.971127 8.628307 40 1 0 1.513384 5.968262 7.114589 41 1 0 1.952438 8.686503 2.392886 42 1 0 0.429436 10.854612 -0.971499 43 1 0 -1.592426 11.502729 0.395403 44 1 0 -0.928561 11.082706 4.834574 45 1 0 -0.245199 10.104484 6.142788 46 1 0 -0.478099 6.499645 3.616349 47 1 0 -2.251521 6.506140 3.627332 48 1 0 -1.372652 7.422603 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476905 3.880720 5.598388 2.842936 0.000000 6 N 5.963134 5.183636 6.207679 3.087809 1.352338 7 N 7.660957 5.338452 5.655332 4.492611 2.188486 8 N 2.551573 5.245160 7.420974 2.771033 4.369514 9 N 9.342946 12.664995 13.178977 9.016404 10.136718 10 C 7.242502 5.851151 6.189453 4.063210 2.083890 11 C 6.630860 4.031989 5.247035 3.805762 1.344183 12 C 4.116107 2.997935 5.823993 2.421454 1.448273 13 C 4.044526 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699056 3.806313 5.596183 2.956827 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273320 17 C 1.718774 6.327721 9.534454 4.992162 5.946707 18 C 2.540405 6.335999 8.794918 4.090506 5.348074 19 C 8.188604 11.554290 12.281311 7.987464 9.144383 20 C 3.985330 7.619286 9.498262 4.765177 6.046813 21 C 4.700653 8.699067 10.847709 6.081537 7.032014 22 C 6.073184 9.922666 11.647353 6.966499 7.934442 23 C 6.759169 10.192559 11.235762 6.770734 7.977291 24 C 6.291675 9.293661 9.939439 5.618951 7.123226 25 C 4.977413 7.977888 8.999259 4.484622 6.108671 26 C 5.271429 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832707 3.614266 2.349193 4.946106 5.145496 30 C 6.919362 2.344028 3.605184 4.795351 4.708688 31 C 5.605982 1.357526 4.059273 3.681915 3.680167 32 H 8.027217 6.925415 6.840159 4.788863 3.125869 33 H 6.817616 3.433978 5.039784 4.293913 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221745 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240264 10.612939 6.055111 6.874781 37 H 4.424468 8.703797 11.370060 6.580972 7.283205 38 H 6.770436 10.780649 12.692963 7.986092 8.780131 39 H 7.115402 9.737004 9.783813 5.805832 7.448784 40 H 4.918652 7.365347 7.994587 3.638729 5.615834 41 H 6.570627 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112941 43 H 7.354135 2.554271 4.505625 5.761816 5.435901 44 H 4.186256 2.294827 6.136811 3.358537 2.074346 45 H 3.532788 3.821739 6.767375 2.726181 2.042325 46 H 4.196414 4.643691 5.470443 2.617547 5.175026 47 H 3.436249 4.390955 6.571116 3.936942 5.960282 48 H 4.593225 3.475724 4.882340 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421715 0.000000 9 N 9.140546 11.220748 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903790 0.000000 11 C 2.200994 1.318668 5.660004 11.303668 2.087024 12 C 2.437581 3.602458 3.365349 10.022214 3.475126 13 C 3.303475 4.415659 2.969721 10.005793 4.296301 14 C 4.612445 5.899014 2.477098 10.046993 5.730594 15 C 5.741401 6.934312 3.180426 10.373508 6.784853 16 C 4.718840 6.436032 1.300248 8.886053 5.988519 17 C 6.051464 8.058609 2.302734 7.749850 7.363970 18 C 5.247960 7.370259 1.381593 6.857718 6.549609 19 C 8.214368 10.353476 6.488914 1.157220 9.063305 20 C 5.621260 7.855853 2.467293 5.384142 6.838750 21 C 6.523853 8.771625 3.729673 4.825820 7.696262 22 C 7.239452 9.484568 4.874557 3.504900 8.302550 23 C 7.161415 9.367066 5.086923 2.591465 8.131491 24 C 6.346309 8.511992 4.253890 3.506461 7.319871 25 C 5.523816 7.717471 2.875531 4.827910 6.632516 26 C 4.034165 4.378970 4.429817 11.345655 4.667253 27 C 4.409638 4.486985 5.192896 11.526334 4.793364 28 C 5.493259 5.065066 6.538875 12.842708 5.642453 29 C 6.183147 5.524646 7.208201 13.923978 6.315779 30 C 5.922259 5.433293 6.683942 13.784519 6.220312 31 C 4.914837 4.879241 5.358007 12.559790 5.444248 32 H 2.098004 2.150684 6.344557 9.601195 1.080948 33 H 3.229866 2.145189 6.157199 12.251869 3.146155 34 H 3.230472 5.010934 1.933014 8.156674 4.366462 35 H 5.091319 6.136740 3.316961 10.938493 6.148907 36 H 6.924954 8.953039 3.344976 7.700965 8.222044 37 H 6.892936 9.094263 4.065646 5.629524 8.089944 38 H 8.066792 10.291224 5.831112 3.485881 9.097268 39 H 6.604214 8.657381 4.894089 3.488859 7.457301 40 H 5.119150 7.208099 2.530721 5.641237 6.206000 41 H 4.201990 4.550509 4.944997 10.729443 4.595765 42 H 7.129325 6.249626 8.280944 14.926806 7.140267 43 H 6.715132 6.103007 7.438729 14.689734 6.986869 44 H 3.263699 3.958503 4.077595 10.951242 4.120687 45 H 2.520376 4.181391 2.755489 9.195451 3.746158 46 H 5.635924 6.957637 3.005709 9.656281 6.662366 47 H 6.638057 7.923504 3.472892 10.549283 7.743680 48 H 6.092834 6.951970 4.187346 11.338540 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236347 4.808038 4.826089 3.916754 4.665898 18 C 6.680748 4.390957 4.277090 3.673236 4.351179 19 C 10.349758 8.951813 8.927774 8.921265 9.276829 20 C 7.383738 5.363034 5.287829 4.937676 5.488937 21 C 8.362305 6.396940 6.525171 6.143801 6.775063 22 C 9.233766 7.471602 7.589849 7.341023 7.892038 23 C 9.233195 7.660966 7.624629 7.539663 7.941804 24 C 8.356040 6.823509 6.599957 6.600224 6.884446 25 C 7.388632 5.631522 5.348158 5.240417 5.573912 26 C 3.311831 2.515273 1.525467 2.537207 2.998825 27 C 3.728508 3.582608 2.535950 3.621159 3.663565 28 C 4.389207 4.717836 3.805916 4.764107 4.653951 29 C 4.697243 5.075127 4.347947 5.118542 5.094460 30 C 4.367896 4.385603 3.844191 4.417132 4.637188 31 C 3.678106 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633792 7.634831 33 H 1.080397 2.862560 3.591022 4.876495 5.919302 34 H 4.378173 2.658182 1.930824 2.489939 3.086000 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159782 5.769113 5.885545 4.952576 5.662552 37 H 8.604635 6.548556 6.813266 6.306129 7.047892 38 H 10.066965 8.330096 8.549219 8.270340 8.869595 39 H 8.604184 7.280095 6.942025 7.076630 7.227363 40 H 6.845684 5.148800 4.635740 4.618393 4.802847 41 H 4.016017 3.827847 2.732284 3.865169 3.817036 42 H 5.527471 6.121990 5.430737 6.168616 6.057670 43 H 5.013227 5.061998 4.689609 5.088482 5.348191 44 H 2.725997 1.089814 2.184532 2.816712 4.228146 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069629 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295909 6.771168 27 C 4.878296 7.245451 6.566109 10.540952 7.384108 28 C 6.127901 8.532494 7.914710 11.877406 8.761555 29 C 6.575929 8.988851 8.556218 12.919439 9.553525 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530376 6.859199 6.612005 11.484814 7.766191 32 H 6.772564 7.962734 7.060506 8.854806 7.138089 33 H 5.741493 7.651102 7.229806 11.268230 8.081980 34 H 2.451170 4.201302 3.186771 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786975 6.927987 42 H 7.639254 10.054215 9.631883 13.937848 10.623509 43 H 6.509480 8.771561 8.658744 13.616884 9.865588 44 H 3.391315 5.163531 5.013865 9.865001 6.126691 45 H 2.566226 3.952370 3.545706 8.111439 4.479856 46 H 2.769555 4.794070 4.199601 8.596582 5.102674 47 H 2.685485 4.465471 4.391187 9.443551 5.585745 48 H 3.436835 5.699226 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075602 9.032093 7.931293 6.723575 27 C 8.708505 9.616681 9.375176 8.161164 7.077488 28 C 10.088634 10.998334 10.734668 9.499882 8.439008 29 C 10.842946 11.851621 11.714371 10.535079 9.393699 30 C 10.318477 11.425881 11.450526 10.366117 9.137301 31 C 8.964459 10.094443 10.178190 9.144781 7.885514 32 H 7.904248 8.342073 8.066687 7.310033 6.814881 33 H 9.087718 10.044244 10.101195 9.207081 8.159288 34 H 5.113548 6.002994 5.845744 4.732421 3.546451 35 H 6.797441 8.066003 8.394746 7.543185 6.170652 36 H 2.929040 4.246078 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271306 9.065235 8.692096 7.425251 6.442467 42 H 11.919793 12.917801 12.752303 11.552659 10.432632 43 H 11.041170 12.200675 12.309054 11.271459 10.010175 44 H 7.081480 8.234126 8.545216 7.775765 6.546548 45 H 5.411427 6.506042 6.802093 6.089264 4.906372 46 H 6.455909 7.444833 7.324661 6.170923 4.939788 47 H 6.780477 7.938248 8.093232 7.130932 5.817639 48 H 7.837401 8.942074 8.944596 7.837216 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628038 6.451506 7.214086 7.222847 33 H 3.154590 3.663413 4.068311 4.068398 3.605797 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334132 9.147351 10.513022 11.153256 10.504693 38 H 10.051038 10.637755 12.021090 12.844291 12.372096 39 H 8.156038 8.202209 9.488764 10.616710 10.588982 40 H 5.909360 6.146837 7.486502 8.491044 8.327078 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968197 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959916 5.408476 48 H 2.672601 3.194832 3.928990 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996799 4.958498 0.000000 35 H 2.825994 7.126517 4.790433 3.490808 0.000000 36 H 7.857974 8.771457 8.579793 5.241507 5.210258 37 H 9.129047 8.364958 9.264305 5.641470 6.806734 38 H 11.025368 9.094137 10.880913 7.025240 8.932641 39 H 9.443117 7.358015 9.480495 5.016873 8.082115 40 H 7.133602 6.456002 7.577523 2.762996 5.631866 41 H 3.363282 5.287715 4.219933 3.180649 4.520109 42 H 3.383830 7.994872 4.832795 6.932983 6.050646 43 H 2.132291 8.009845 4.112017 6.554897 4.560612 44 H 2.795308 5.157570 2.687339 3.642211 2.566843 45 H 4.096931 4.596040 3.788579 2.556629 3.026868 46 H 4.243606 7.405493 6.247129 2.661314 3.059937 47 H 4.431359 8.590076 6.841759 3.892255 2.515895 48 H 3.072644 7.889572 5.747169 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456762 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108621 7.363616 5.465902 42 H 11.090126 12.235560 13.915622 11.593426 9.509794 43 H 9.718460 11.143419 13.114944 11.547308 9.242501 44 H 6.059218 7.091798 9.038688 8.290290 6.108936 45 H 4.860860 5.513451 7.322384 6.659472 4.598406 46 H 5.801913 6.886820 8.469248 6.397744 4.060302 47 H 5.352694 6.962112 8.866994 7.550230 5.159921 48 H 6.692475 8.111261 9.929697 8.104843 5.718835 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490948 6.390439 6.053682 4.763553 4.408175 47 H 4.893988 6.873572 5.987126 4.914532 4.827104 48 H 3.557201 5.135109 4.549719 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778088669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000007 -0.000008 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3511 3433. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000251 -0.000000119 2 9 0.000000310 0.000000674 0.000000351 3 9 0.000000158 0.000000630 0.000000067 4 8 -0.000000004 0.000000010 0.000000045 5 7 0.000000354 -0.000000076 0.000000518 6 7 0.000000089 -0.000000029 0.000000242 7 7 0.000000810 0.000000041 0.000000559 8 7 -0.000000294 -0.000000022 -0.000000241 9 7 -0.000000409 -0.000001508 -0.000000662 10 6 0.000000372 -0.000000560 0.000000659 11 6 0.000000147 -0.000000330 0.000000696 12 6 0.000000359 0.000000061 0.000000294 13 6 -0.000000011 0.000000483 0.000000068 14 6 -0.000000019 0.000000333 0.000000056 15 6 -0.000000186 0.000000572 -0.000000192 16 6 0.000000040 0.000000093 -0.000000049 17 6 -0.000000193 -0.000000078 -0.000000188 18 6 -0.000000061 -0.000000226 -0.000000316 19 6 -0.000000705 -0.000001097 -0.000000854 20 6 -0.000000233 -0.000000484 -0.000000343 21 6 -0.000000199 -0.000000657 -0.000000312 22 6 -0.000000019 -0.000001001 -0.000000498 23 6 -0.000000345 -0.000001015 -0.000000440 24 6 -0.000000464 -0.000000841 -0.000000364 25 6 -0.000000211 -0.000000657 -0.000000407 26 6 0.000000087 0.000000466 0.000000181 27 6 0.000000086 0.000000466 0.000000124 28 6 0.000000030 0.000000660 0.000000326 29 6 0.000000225 0.000000899 0.000000238 30 6 0.000000265 0.000000869 0.000000398 31 6 0.000000223 0.000000655 0.000000418 32 1 0.000000431 -0.000000492 0.000000506 33 1 0.000000486 0.000000296 0.000000559 34 1 -0.000000038 -0.000000064 -0.000000098 35 1 0.000000038 0.000000522 0.000000073 36 1 -0.000000173 -0.000000195 -0.000000176 37 1 -0.000000192 -0.000000569 -0.000000253 38 1 -0.000000288 -0.000001015 -0.000000474 39 1 -0.000000473 -0.000000898 -0.000000599 40 1 -0.000000337 -0.000000452 -0.000000424 41 1 -0.000000000 0.000000324 -0.000000002 42 1 0.000000238 0.000001024 0.000000377 43 1 0.000000314 0.000001043 0.000000483 44 1 0.000000311 0.000000242 0.000000396 45 1 0.000000196 -0.000000007 0.000000198 46 1 -0.000000262 0.000000393 -0.000000330 47 1 -0.000000251 0.000000592 -0.000000316 48 1 -0.000000145 0.000000675 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001508 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000103 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 156 DE= -2.59D-11 DEPred=-1.00D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00151 0.00285 0.00383 0.00629 0.00823 Eigenvalues --- 0.00918 0.01085 0.01255 0.01661 0.01725 Eigenvalues --- 0.01837 0.01969 0.02026 0.02119 0.02136 Eigenvalues --- 0.02178 0.02191 0.02212 0.02229 0.02232 Eigenvalues --- 0.02239 0.02253 0.02263 0.02267 0.02281 Eigenvalues --- 0.02294 0.02310 0.02344 0.02375 0.02453 Eigenvalues --- 0.02522 0.03086 0.03346 0.03425 0.04438 Eigenvalues --- 0.04932 0.05049 0.05192 0.05555 0.05590 Eigenvalues --- 0.05622 0.06124 0.06661 0.07036 0.07282 Eigenvalues --- 0.07558 0.08477 0.08668 0.09607 0.12582 Eigenvalues --- 0.15000 0.15706 0.15867 0.15930 0.15976 Eigenvalues --- 0.15996 0.16002 0.16003 0.16009 0.16018 Eigenvalues --- 0.16049 0.16135 0.16282 0.17457 0.18145 Eigenvalues --- 0.19163 0.19351 0.21439 0.21963 0.22271 Eigenvalues --- 0.22876 0.22973 0.23471 0.23622 0.23830 Eigenvalues --- 0.24089 0.24231 0.24777 0.24914 0.25031 Eigenvalues --- 0.25066 0.25131 0.25767 0.26160 0.26756 Eigenvalues --- 0.28249 0.29317 0.29617 0.30164 0.30993 Eigenvalues --- 0.33101 0.33748 0.34351 0.34534 0.34711 Eigenvalues --- 0.34734 0.34974 0.35130 0.35473 0.35511 Eigenvalues --- 0.35537 0.35576 0.35597 0.35640 0.35653 Eigenvalues --- 0.36000 0.36079 0.36256 0.36521 0.37431 Eigenvalues --- 0.38624 0.40647 0.40831 0.42747 0.43157 Eigenvalues --- 0.43547 0.44154 0.45996 0.46160 0.46700 Eigenvalues --- 0.47297 0.47441 0.47799 0.47907 0.48201 Eigenvalues --- 0.48583 0.49484 0.50768 0.51894 0.52275 Eigenvalues --- 0.52687 0.53949 0.54628 0.57460 0.61006 Eigenvalues --- 0.67128 0.67407 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.46307270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23767 0.76233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 -0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 0.00000 2.09480 A60 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 0.00000 -0.00000 0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A63 2.10719 -0.00000 -0.00000 0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 -0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 0.00000 -0.00000 2.13540 A68 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 0.00000 2.10119 A72 2.06876 0.00000 -0.00000 0.00000 -0.00000 2.06876 A73 2.07446 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0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.337263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927024 6.670894 2 9 0 -1.997758 10.815089 2.821745 3 9 0 2.359744 9.388041 -0.061913 4 8 0 1.085626 8.421242 4.461235 5 7 0 1.126771 11.192987 5.092106 6 7 0 2.133668 10.914657 5.950889 7 7 0 2.715831 12.606091 4.574905 8 7 0 -0.490483 7.381936 6.489620 9 7 0 3.766028 4.254066 11.994203 10 6 0 3.058701 11.785224 5.601516 11 6 0 1.495595 12.200622 4.282497 12 6 0 -0.102813 10.427999 5.112369 13 6 0 -0.055575 9.191729 4.175586 14 6 0 -1.349482 8.336415 4.371342 15 6 0 -1.363214 7.113828 3.443059 16 6 0 -1.475574 7.878475 5.801368 17 6 0 -2.192672 7.231319 8.033139 18 6 0 -0.873234 7.015050 7.765431 19 6 0 2.984001 4.723197 11.281807 20 6 0 0.122014 6.432875 8.683171 21 6 0 -0.114146 6.374119 10.060771 22 6 0 0.817842 5.812383 10.915236 23 6 0 2.013697 5.303861 10.399538 24 6 0 2.264836 5.364893 9.026418 25 6 0 1.323776 5.925800 8.179833 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174698 9.300938 1.960739 28 6 0 1.276529 9.742009 0.653131 29 6 0 0.310460 10.530601 0.055138 30 6 0 -0.801525 10.887479 0.807234 31 6 0 -0.900507 10.445490 2.113003 32 1 0 4.012330 11.835291 6.108007 33 1 0 0.851229 12.602839 3.514205 34 1 0 0.925571 7.985653 5.320495 35 1 0 -2.207848 8.969390 4.137413 36 1 0 -2.742829 7.006216 8.933926 37 1 0 -1.027325 6.785507 10.475284 38 1 0 0.628410 5.772801 11.981487 39 1 0 3.192716 4.971076 8.628294 40 1 0 1.513363 5.968221 7.114579 41 1 0 1.952444 8.686513 2.392892 42 1 0 0.429440 10.854608 -0.971501 43 1 0 -1.592429 11.502717 0.395395 44 1 0 -0.928569 11.082710 4.834563 45 1 0 -0.245215 10.104493 6.142785 46 1 0 -0.478088 6.499645 3.616354 47 1 0 -2.251510 6.506132 3.627333 48 1 0 -1.372643 7.422597 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476892 3.880725 5.598390 2.842932 0.000000 6 N 5.963113 5.183641 6.207692 3.087812 1.352338 7 N 7.660944 5.338462 5.655327 4.492600 2.188486 8 N 2.551573 5.245162 7.420972 2.771032 4.369515 9 N 9.342946 12.665001 13.178970 9.016402 10.136727 10 C 7.242483 5.851159 6.189463 4.063206 2.083890 11 C 6.630851 4.031998 5.247023 3.805750 1.344183 12 C 4.116097 2.997934 5.823993 2.421454 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699063 3.806312 5.596185 2.956828 5.055583 16 C 1.735330 4.215985 7.167043 2.941138 4.273317 17 C 1.718774 6.327719 9.534453 4.992159 5.946696 18 C 2.540405 6.335999 8.794916 4.090504 5.348069 19 C 8.188604 11.554295 12.281305 7.987463 9.144391 20 C 3.985330 7.619288 9.498259 4.765174 6.046813 21 C 4.700654 8.699064 10.847700 6.081527 7.031998 22 C 6.073185 9.922665 11.647343 6.966490 7.934430 23 C 6.759169 10.192564 11.235756 6.770732 7.977297 24 C 6.291674 9.293670 9.939440 5.618958 7.123249 25 C 4.977411 7.977897 8.999262 4.484631 6.108693 26 C 5.271427 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832707 3.614266 2.349193 4.946107 5.145500 30 C 6.919361 2.344028 3.605184 4.795351 4.708693 31 C 5.605979 1.357526 4.059273 3.681915 3.680171 32 H 8.027196 6.925423 6.840174 4.788861 3.125870 33 H 6.817613 3.433989 5.039758 4.293898 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221744 35 H 2.845340 2.276340 6.218722 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055107 6.874768 37 H 4.424470 8.703789 11.370046 6.580956 7.283173 38 H 6.770438 10.780645 12.692949 7.986080 8.780110 39 H 7.115400 9.737018 9.783819 5.805846 7.448820 40 H 4.918649 7.365360 7.994596 3.638751 5.615873 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112945 43 H 7.354133 2.554271 4.505625 5.761816 5.435906 44 H 4.186251 2.294825 6.136806 3.358537 2.074346 45 H 3.532772 3.821735 6.767377 2.726184 2.042325 46 H 4.196421 4.643690 5.470445 2.617548 5.175024 47 H 3.436260 4.390953 6.571119 3.936942 5.960281 48 H 4.593232 3.475722 4.882343 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421711 0.000000 9 N 9.140554 11.220749 7.629017 0.000000 10 C 1.317434 1.358423 5.724891 9.903792 0.000000 11 C 2.200994 1.318668 5.660003 11.303673 2.087024 12 C 2.437581 3.602458 3.365354 10.022227 3.475125 13 C 3.303478 4.415655 2.969722 10.005796 4.296301 14 C 4.612444 5.899012 2.477097 10.046991 5.730592 15 C 5.741402 6.934308 3.180420 10.373496 6.784851 16 C 4.718833 6.436026 1.300248 8.886053 5.988512 17 C 6.051444 8.058595 2.302734 7.749850 7.363950 18 C 5.247949 7.370250 1.381593 6.857718 6.549596 19 C 8.214374 10.353476 6.488913 1.157220 9.063306 20 C 5.621254 7.855847 2.467293 5.384142 6.838740 21 C 6.523825 8.771600 3.729671 4.825820 7.696231 22 C 7.239430 9.484547 4.874556 3.504900 8.302524 23 C 7.161418 9.367064 5.086922 2.591465 8.131489 24 C 6.346335 8.512009 4.253891 3.506460 7.319892 25 C 5.523841 7.717487 2.875533 4.827909 6.632536 26 C 4.034173 4.378970 4.429817 11.345655 4.667259 27 C 4.409649 4.486980 5.192895 11.526331 4.793371 28 C 5.493271 5.065064 6.538874 12.842704 5.642462 29 C 6.183159 5.524650 7.208201 13.923976 6.315791 30 C 5.922270 5.433301 6.683942 13.784520 6.220324 31 C 4.914845 4.879248 5.358008 12.559792 5.444257 32 H 2.098004 2.150684 6.344551 9.601195 1.080948 33 H 3.229866 2.145189 6.157200 12.251874 3.146155 34 H 3.230474 5.010926 1.933013 8.156673 4.366458 35 H 5.091318 6.136742 3.316961 10.938493 6.148907 36 H 6.924930 8.953023 3.344976 7.700964 8.222021 37 H 6.892889 9.094223 4.065643 5.629524 8.089895 38 H 8.066759 10.291191 5.831110 3.485881 9.097228 39 H 6.604259 8.657414 4.894091 3.488858 7.457342 40 H 5.119198 7.208134 2.530724 5.641237 6.206042 41 H 4.202000 4.550498 4.944996 10.729438 4.595768 42 H 7.129339 6.249631 8.280944 14.926803 7.140280 43 H 6.715141 6.103019 7.438730 14.689736 6.986882 44 H 3.263698 3.958505 4.077605 10.951259 4.120688 45 H 2.520373 4.181391 2.755498 9.195470 3.746157 46 H 5.635925 6.957630 3.005702 9.656267 6.662363 47 H 6.638056 7.923501 3.472885 10.549269 7.743678 48 H 6.092839 6.951968 4.187342 11.338529 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481720 17 C 7.236339 4.808032 4.826087 3.916754 4.665902 18 C 6.680744 4.390958 4.277089 3.673236 4.351177 19 C 10.349762 8.951825 8.927776 8.921264 9.276819 20 C 7.383736 5.363040 5.287829 4.937674 5.488932 21 C 8.362288 6.396934 6.525164 6.143799 6.775061 22 C 9.233752 7.471599 7.589844 7.341020 7.892034 23 C 9.233197 7.660977 7.624630 7.539662 7.941795 24 C 8.356058 6.823532 6.599966 6.600224 6.884433 25 C 7.388649 5.631545 5.348168 5.240417 5.573899 26 C 3.311827 2.515273 1.525467 2.537207 2.998825 27 C 3.728498 3.582607 2.535950 3.621160 3.663567 28 C 4.389198 4.717835 3.805916 4.764108 4.653953 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367900 4.385602 3.844191 4.417132 4.637188 31 C 3.678110 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591015 4.876494 5.919296 34 H 4.378165 2.658185 1.930825 2.489938 3.085998 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159772 5.769106 5.885542 4.952577 5.662556 37 H 8.604604 6.548537 6.813252 6.306125 7.047894 38 H 10.066943 8.330087 8.549210 8.270337 8.869593 39 H 8.604214 7.280127 6.942040 7.076631 7.227347 40 H 6.845716 5.148835 4.635759 4.618395 4.802830 41 H 4.016002 3.827846 2.732284 3.865171 3.817037 42 H 5.527470 6.121990 5.430737 6.168617 6.057671 43 H 5.013235 5.061997 4.689608 5.088482 5.348190 44 H 2.726000 1.089814 2.184532 2.816714 4.228147 45 H 3.299219 1.089354 2.176918 2.735601 4.181210 46 H 6.069621 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566107 10.540949 7.384106 28 C 6.127901 8.532493 7.914708 11.877403 8.761553 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216842 7.963502 12.729700 9.095427 31 C 4.530375 6.859197 6.612004 11.484816 7.766191 32 H 6.772555 7.962710 7.060490 8.854804 7.138076 33 H 5.741493 7.651100 7.229805 11.268234 8.081981 34 H 2.451168 4.201298 3.186768 7.100563 3.790041 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859627 5.067074 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631880 2.673226 3.401334 40 H 3.782504 4.021674 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786970 6.927984 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509480 8.771560 8.658743 13.616886 9.865589 44 H 3.391319 5.163531 5.013872 9.865017 6.126701 45 H 2.566223 3.952361 3.545708 8.111457 4.479866 46 H 2.769555 4.794073 4.199598 8.596569 5.102667 47 H 2.685485 4.465476 4.391184 9.443538 5.585739 48 H 3.436835 5.699228 5.407530 10.257511 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075596 9.032093 7.931299 6.723582 27 C 8.708496 9.616672 9.375173 8.161168 7.077493 28 C 10.088625 10.998326 10.734665 9.499885 8.439012 29 C 10.842939 11.851614 11.714369 10.535083 9.393704 30 C 10.318472 11.425877 11.450527 10.366123 9.137307 31 C 8.964454 10.094439 10.178192 9.144788 7.885522 32 H 7.904211 8.342040 8.066681 7.310055 6.814901 33 H 9.087707 10.044236 10.101198 9.207096 8.159303 34 H 5.113538 6.002986 5.845743 4.732428 3.546460 35 H 6.797440 8.066002 8.394746 7.543187 6.170654 36 H 2.929044 4.246081 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271295 9.065224 8.692092 7.425254 6.442472 42 H 11.919786 12.917794 12.752301 11.552663 10.432636 43 H 11.041166 12.200671 12.309055 11.271465 10.010181 44 H 7.081480 8.234129 8.545231 7.775790 6.546572 45 H 5.411422 6.506043 6.802110 6.089294 4.906401 46 H 6.455906 7.444827 7.324649 6.170906 4.939772 47 H 6.780478 7.938246 8.093220 7.130913 5.817621 48 H 7.837398 8.942069 8.944587 7.837203 6.554273 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638038 5.628049 6.451520 7.214103 7.222862 33 H 3.154579 3.663392 4.068289 4.068384 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028796 9.212817 37 H 8.334120 9.147337 10.513009 11.153244 10.504683 38 H 10.051028 10.637743 12.021078 12.844281 12.372088 39 H 8.156050 8.202218 9.488772 10.616719 10.588992 40 H 5.909374 6.146850 7.486513 8.491054 8.327089 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982124 4.913687 4.968191 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649658 4.729936 5.436237 5.220043 47 H 4.008904 4.725186 5.635942 5.959918 5.408477 48 H 2.672602 3.194834 3.928992 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482867 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996796 4.958489 0.000000 35 H 2.825994 7.126517 4.790437 3.490808 0.000000 36 H 7.857973 8.771428 8.579791 5.241502 5.210259 37 H 9.129036 8.364900 9.264283 5.641455 6.806732 38 H 11.025360 9.094089 10.880897 7.025229 8.932639 39 H 9.443129 7.358061 9.480520 5.016887 8.082117 40 H 7.133615 6.456047 7.577550 2.763019 5.631869 41 H 3.363282 5.287723 4.219908 3.180649 4.520110 42 H 3.383830 7.994890 4.832781 6.932983 6.050647 43 H 2.132291 8.009860 4.112020 6.554897 4.560612 44 H 2.795304 5.157569 2.687344 3.642215 2.566845 45 H 4.096929 4.596038 3.788582 2.556635 3.026863 46 H 4.243606 7.405491 6.247118 2.661310 3.059937 47 H 4.431359 8.590074 6.841756 3.892252 2.515895 48 H 3.072644 7.889575 5.747163 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821446 10.108607 7.363625 5.465916 42 H 11.090126 12.235548 13.915611 11.593433 9.509803 43 H 9.718460 11.143410 13.114938 11.547319 9.242512 44 H 6.059217 7.091787 9.038685 8.290323 6.108969 45 H 4.860850 5.513430 7.322378 6.659511 4.598448 46 H 5.801917 6.886821 8.469244 6.397723 4.060279 47 H 5.352701 6.962120 8.866995 7.550205 5.159894 48 H 6.692479 8.111261 9.929694 8.104828 5.718821 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967127 4.508141 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490950 6.390440 6.053682 4.763554 4.408175 47 H 4.893989 6.873574 5.987126 4.914534 4.827102 48 H 3.557204 5.135110 4.549719 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779682565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000003 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000189 -0.000000056 2 9 0.000000263 0.000000710 0.000000384 3 9 0.000000052 0.000000645 0.000000145 4 8 -0.000000005 0.000000089 -0.000000031 5 7 0.000000280 -0.000000016 0.000000370 6 7 0.000000369 -0.000000376 0.000000446 7 7 0.000000381 -0.000000216 0.000000672 8 7 -0.000000079 -0.000000067 -0.000000176 9 7 -0.000000465 -0.000001464 -0.000000686 10 6 0.000000392 -0.000000275 0.000000433 11 6 0.000000584 0.000000170 0.000000571 12 6 0.000000184 0.000000087 0.000000314 13 6 0.000000081 0.000000187 0.000000124 14 6 -0.000000031 0.000000387 -0.000000032 15 6 -0.000000183 0.000000528 -0.000000219 16 6 -0.000000108 0.000000176 -0.000000085 17 6 -0.000000155 -0.000000109 -0.000000205 18 6 -0.000000207 -0.000000217 -0.000000239 19 6 -0.000000470 -0.000001236 -0.000000668 20 6 -0.000000243 -0.000000493 -0.000000312 21 6 -0.000000248 -0.000000698 -0.000000327 22 6 -0.000000313 -0.000000937 -0.000000449 23 6 -0.000000321 -0.000001015 -0.000000514 24 6 -0.000000340 -0.000000804 -0.000000487 25 6 -0.000000286 -0.000000546 -0.000000438 26 6 0.000000116 0.000000477 0.000000187 27 6 0.000000097 0.000000446 0.000000103 28 6 0.000000145 0.000000656 0.000000152 29 6 0.000000202 0.000000870 0.000000344 30 6 0.000000269 0.000000884 0.000000386 31 6 0.000000178 0.000000720 0.000000280 32 1 0.000000394 -0.000000567 0.000000509 33 1 0.000000474 0.000000238 0.000000678 34 1 -0.000000081 -0.000000052 -0.000000086 35 1 0.000000048 0.000000523 0.000000084 36 1 -0.000000157 -0.000000183 -0.000000239 37 1 -0.000000180 -0.000000660 -0.000000279 38 1 -0.000000305 -0.000001095 -0.000000443 39 1 -0.000000408 -0.000000834 -0.000000587 40 1 -0.000000295 -0.000000395 -0.000000421 41 1 0.000000002 0.000000285 0.000000023 42 1 0.000000249 0.000001021 0.000000376 43 1 0.000000343 0.000001047 0.000000496 44 1 0.000000291 0.000000267 0.000000420 45 1 0.000000199 -0.000000053 0.000000280 46 1 -0.000000249 0.000000391 -0.000000317 47 1 -0.000000253 0.000000611 -0.000000308 48 1 -0.000000152 0.000000703 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001464 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000029 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 157 DE= 2.86D-11 DEPred=-4.34D-11 R=-6.61D-01 Trust test=-6.61D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00284 0.00369 0.00403 0.00566 0.00815 Eigenvalues --- 0.00899 0.01036 0.01256 0.01667 0.01722 Eigenvalues --- 0.01835 0.01970 0.02037 0.02119 0.02136 Eigenvalues --- 0.02178 0.02191 0.02211 0.02228 0.02232 Eigenvalues --- 0.02238 0.02253 0.02263 0.02268 0.02280 Eigenvalues --- 0.02292 0.02310 0.02347 0.02385 0.02451 Eigenvalues --- 0.02524 0.03086 0.03344 0.03424 0.04417 Eigenvalues --- 0.04927 0.05090 0.05185 0.05552 0.05594 Eigenvalues --- 0.05623 0.06110 0.06660 0.07049 0.07306 Eigenvalues --- 0.07425 0.08477 0.08671 0.09591 0.12578 Eigenvalues --- 0.14995 0.15693 0.15864 0.15907 0.15975 Eigenvalues --- 0.15996 0.16002 0.16002 0.16007 0.16017 Eigenvalues --- 0.16050 0.16094 0.16201 0.17459 0.18147 Eigenvalues --- 0.19154 0.19268 0.21148 0.21960 0.22208 Eigenvalues --- 0.22782 0.22973 0.23320 0.23602 0.23860 Eigenvalues --- 0.24065 0.24181 0.24774 0.24898 0.25017 Eigenvalues --- 0.25075 0.25129 0.25766 0.26153 0.26709 Eigenvalues --- 0.28202 0.29312 0.29621 0.30146 0.30978 Eigenvalues --- 0.33106 0.33748 0.34349 0.34532 0.34710 Eigenvalues --- 0.34735 0.34978 0.35126 0.35469 0.35512 Eigenvalues --- 0.35538 0.35574 0.35597 0.35637 0.35653 Eigenvalues --- 0.35994 0.36078 0.36255 0.36524 0.37430 Eigenvalues --- 0.38653 0.40681 0.40799 0.42749 0.43161 Eigenvalues --- 0.43535 0.44032 0.45996 0.46158 0.46646 Eigenvalues --- 0.47296 0.47426 0.47807 0.47905 0.48204 Eigenvalues --- 0.48579 0.49462 0.50766 0.51978 0.52175 Eigenvalues --- 0.52615 0.53933 0.54479 0.56886 0.60709 Eigenvalues --- 0.65993 0.67378 1.29952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.04477652D-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= 2.83593798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.834485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927013 6.670890 2 9 0 -1.997751 10.815099 2.821754 3 9 0 2.359736 9.388035 -0.061918 4 8 0 1.085625 8.421231 4.461230 5 7 0 1.126780 11.192980 5.092103 6 7 0 2.133689 10.914643 5.950869 7 7 0 2.715832 12.606092 4.574898 8 7 0 -0.490485 7.381936 6.489621 9 7 0 3.766029 4.254085 11.994214 10 6 0 3.058716 11.785214 5.601495 11 6 0 1.495593 12.200625 4.282500 12 6 0 -0.102804 10.427993 5.112372 13 6 0 -0.055573 9.191725 4.175586 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363222 7.113831 3.443057 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192677 7.231308 8.033135 18 6 0 -0.873237 7.015045 7.765431 19 6 0 2.984001 4.723212 11.281816 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114161 6.374098 10.060770 22 6 0 0.817828 5.812367 10.915237 23 6 0 2.013696 5.303871 10.399544 24 6 0 2.264847 5.364922 9.026427 25 6 0 1.323786 5.925824 8.179840 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174695 9.300933 1.960736 28 6 0 1.276524 9.742006 0.653129 29 6 0 0.310458 10.530606 0.055141 30 6 0 -0.801523 10.887488 0.807240 31 6 0 -0.900504 10.445495 2.113009 32 1 0 4.012351 11.835277 6.107975 33 1 0 0.851217 12.602850 3.514221 34 1 0 0.925571 7.985645 5.320491 35 1 0 -2.207847 8.969395 4.137416 36 1 0 -2.742836 7.006202 8.933920 37 1 0 -1.027350 6.785466 10.475279 38 1 0 0.628387 5.772770 11.981485 39 1 0 3.192737 4.971125 8.628307 40 1 0 1.513382 5.968260 7.114589 41 1 0 1.952438 8.686502 2.392886 42 1 0 0.429438 10.854615 -0.971498 43 1 0 -1.592424 11.502731 0.395405 44 1 0 -0.928561 11.082704 4.834575 45 1 0 -0.245198 10.104483 6.142789 46 1 0 -0.478098 6.499644 3.616349 47 1 0 -2.251521 6.506139 3.627331 48 1 0 -1.372651 7.422602 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476905 3.880718 5.598387 2.842936 0.000000 6 N 5.963134 5.183635 6.207676 3.087809 1.352338 7 N 7.660957 5.338449 5.655330 4.492612 2.188486 8 N 2.551573 5.245160 7.420974 2.771033 4.369515 9 N 9.342946 12.664994 13.178977 9.016403 10.136717 10 C 7.242502 5.851149 6.189450 4.063210 2.083890 11 C 6.630859 4.031986 5.247035 3.805763 1.344183 12 C 4.116106 2.997934 5.823993 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806314 5.596184 2.956827 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273321 17 C 1.718774 6.327720 9.534454 4.992162 5.946706 18 C 2.540405 6.335998 8.794918 4.090506 5.348074 19 C 8.188604 11.554289 12.281310 7.987463 9.144382 20 C 3.985330 7.619285 9.498263 4.765176 6.046813 21 C 4.700653 8.699066 10.847709 6.081536 7.032013 22 C 6.073184 9.922665 11.647353 6.966498 7.934441 23 C 6.759169 10.192559 11.235762 6.770733 7.977291 24 C 6.291675 9.293661 9.939439 5.618951 7.123227 25 C 4.977413 7.977888 8.999260 4.484622 6.108672 26 C 5.271429 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672498 29 C 7.832707 3.614266 2.349193 4.946106 5.145494 30 C 6.919362 2.344028 3.605184 4.795351 4.708686 31 C 5.605981 1.357526 4.059273 3.681915 3.680165 32 H 8.027218 6.925412 6.840154 4.788863 3.125869 33 H 6.817614 3.433975 5.039786 4.293915 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221746 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240264 10.612939 6.055111 6.874780 37 H 4.424468 8.703796 11.370060 6.580971 7.283203 38 H 6.770437 10.780647 12.692962 7.986091 8.780129 39 H 7.115402 9.737004 9.783813 5.805832 7.448785 40 H 4.918652 7.365347 7.994587 3.638730 5.615836 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112939 43 H 7.354134 2.554271 4.505625 5.761816 5.435898 44 H 4.186254 2.294826 6.136811 3.358537 2.074346 45 H 3.532787 3.821739 6.767375 2.726181 2.042325 46 H 4.196415 4.643692 5.470444 2.617547 5.175026 47 H 3.436250 4.390956 6.571116 3.936941 5.960282 48 H 4.593226 3.475725 4.882340 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433571 6.421716 0.000000 9 N 9.140545 11.220748 7.629017 0.000000 10 C 1.317434 1.358423 5.724897 9.903790 0.000000 11 C 2.200994 1.318668 5.660004 11.303668 2.087024 12 C 2.437582 3.602458 3.365348 10.022212 3.475126 13 C 3.303475 4.415659 2.969721 10.005792 4.296301 14 C 4.612445 5.899014 2.477097 10.046992 5.730594 15 C 5.741401 6.934312 3.180425 10.373507 6.784852 16 C 4.718841 6.436032 1.300248 8.886053 5.988520 17 C 6.051465 8.058609 2.302734 7.749850 7.363971 18 C 5.247961 7.370260 1.381593 6.857718 6.549610 19 C 8.214368 10.353476 6.488914 1.157220 9.063306 20 C 5.621261 7.855854 2.467293 5.384142 6.838751 21 C 6.523853 8.771625 3.729673 4.825820 7.696263 22 C 7.239451 9.484568 4.874557 3.504900 8.302550 23 C 7.161415 9.367067 5.086922 2.591465 8.131492 24 C 6.346310 8.511994 4.253890 3.506461 7.319873 25 C 5.523818 7.717473 2.875531 4.827909 6.632519 26 C 4.034163 4.378969 4.429816 11.345654 4.667251 27 C 4.409637 4.486984 5.192896 11.526333 4.793362 28 C 5.493256 5.065063 6.538875 12.842707 5.642449 29 C 6.183144 5.524642 7.208201 13.923977 6.315775 30 C 5.922257 5.433289 6.683942 13.784518 6.220308 31 C 4.914835 4.879238 5.358007 12.559789 5.444245 32 H 2.098004 2.150684 6.344559 9.601196 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230473 5.010936 1.933014 8.156673 4.366463 35 H 5.091320 6.136740 3.316961 10.938492 6.148907 36 H 6.924954 8.953039 3.344976 7.700965 8.222045 37 H 6.892935 9.094262 4.065646 5.629524 8.089944 38 H 8.066791 10.291223 5.831112 3.485881 9.097267 39 H 6.604215 8.657384 4.894089 3.488859 7.457303 40 H 5.119153 7.208102 2.530721 5.641237 6.206003 41 H 4.201989 4.550509 4.944998 10.729442 4.595763 42 H 7.129323 6.249622 8.280944 14.926805 7.140263 43 H 6.715129 6.103003 7.438729 14.689733 6.986865 44 H 3.263699 3.958503 4.077594 10.951239 4.120688 45 H 2.520376 4.181391 2.755488 9.195448 3.746159 46 H 5.635923 6.957637 3.005708 9.656281 6.662366 47 H 6.638057 7.923504 3.472891 10.549283 7.743680 48 H 6.092834 6.951969 4.187346 11.338539 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236347 4.808037 4.826089 3.916754 4.665899 18 C 6.680748 4.390956 4.277090 3.673236 4.351179 19 C 10.349758 8.951811 8.927773 8.921265 9.276829 20 C 7.383738 5.363033 5.287828 4.937675 5.488937 21 C 8.362304 6.396938 6.525170 6.143801 6.775063 22 C 9.233765 7.471600 7.589848 7.341023 7.892038 23 C 9.233195 7.660965 7.624628 7.539663 7.941804 24 C 8.356041 6.823508 6.599957 6.600224 6.884445 25 C 7.388634 5.631522 5.348158 5.240417 5.573911 26 C 3.311831 2.515273 1.525467 2.537207 2.998825 27 C 3.728509 3.582608 2.535950 3.621159 3.663565 28 C 4.389206 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075127 4.347948 5.118542 5.094461 30 C 4.367894 4.385602 3.844191 4.417132 4.637189 31 C 3.678104 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633792 7.634830 33 H 1.080397 2.862560 3.591023 4.876495 5.919302 34 H 4.378174 2.658182 1.930824 2.489939 3.086000 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159781 5.769111 5.885545 4.952576 5.662552 37 H 8.604633 6.548554 6.813265 6.306129 7.047892 38 H 10.066963 8.330093 8.549218 8.270340 8.869595 39 H 8.604185 7.280095 6.942025 7.076630 7.227363 40 H 6.845686 5.148800 4.635740 4.618394 4.802846 41 H 4.016018 3.827847 2.732284 3.865169 3.817035 42 H 5.527469 6.121990 5.430737 6.168616 6.057671 43 H 5.013224 5.061998 4.689609 5.088483 5.348192 44 H 2.725997 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069629 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566109 10.540951 7.384108 28 C 6.127901 8.532494 7.914710 11.877406 8.761555 29 C 6.575930 8.988851 8.556218 12.919439 9.553525 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612004 11.484813 7.766190 32 H 6.772565 7.962735 7.060508 8.854807 7.138091 33 H 5.741493 7.651100 7.229805 11.268229 8.081980 34 H 2.451170 4.201302 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742414 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786975 6.927987 42 H 7.639254 10.054215 9.631883 13.937847 10.623509 43 H 6.509481 8.771561 8.658743 13.616883 9.865588 44 H 3.391314 5.163528 5.013863 9.864999 6.126689 45 H 2.566226 3.952368 3.545705 8.111436 4.479855 46 H 2.769555 4.794070 4.199601 8.596582 5.102674 47 H 2.685485 4.465472 4.391187 9.443551 5.585745 48 H 3.436835 5.699226 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075601 9.032093 7.931293 6.723575 27 C 8.708505 9.616680 9.375175 8.161164 7.077488 28 C 10.088633 10.998333 10.734668 9.499882 8.439009 29 C 10.842946 11.851620 11.714370 10.535079 9.393699 30 C 10.318476 11.425880 11.450525 10.366117 9.137301 31 C 8.964458 10.094442 10.178189 9.144781 7.885514 32 H 7.904250 8.342074 8.066688 7.310036 6.814884 33 H 9.087717 10.044243 10.101194 9.207082 8.159289 34 H 5.113548 6.002994 5.845743 4.732421 3.546451 35 H 6.797441 8.066003 8.394745 7.543185 6.170652 36 H 2.929040 4.246079 5.260284 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065234 8.692096 7.425252 6.442468 42 H 11.919792 12.917801 12.752303 11.552659 10.432632 43 H 11.041169 12.200674 12.309053 11.271459 10.010175 44 H 7.081478 8.234123 8.545214 7.775764 6.546547 45 H 5.411424 6.506039 6.802091 6.089263 4.906371 46 H 6.455909 7.444833 7.324660 6.170922 4.939787 47 H 6.780478 7.938249 8.093232 7.130932 5.817639 48 H 7.837401 8.942073 8.944595 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638028 5.628035 6.451502 7.214082 7.222843 33 H 3.154591 3.663415 4.068312 4.068397 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334131 9.147351 10.513021 11.153255 10.504692 38 H 10.051036 10.637754 12.021089 12.844290 12.372095 39 H 8.156038 8.202209 9.488765 10.616710 10.588982 40 H 5.909360 6.146838 7.486503 8.491044 8.327078 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913692 4.968197 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729936 5.436238 5.220045 47 H 4.008904 4.725184 5.635940 5.959917 5.408477 48 H 2.672602 3.194832 3.928990 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482854 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996800 4.958500 0.000000 35 H 2.825994 7.126517 4.790432 3.490808 0.000000 36 H 7.857974 8.771459 8.579791 5.241506 5.210258 37 H 9.129046 8.364959 9.264303 5.641469 6.806734 38 H 11.025366 9.094138 10.880910 7.025239 8.932640 39 H 9.443117 7.358018 9.480496 5.016873 8.082115 40 H 7.133603 6.456006 7.577526 2.762997 5.631866 41 H 3.363282 5.287713 4.219936 3.180649 4.520109 42 H 3.383830 7.994867 4.832794 6.932983 6.050646 43 H 2.132291 8.009841 4.112014 6.554897 4.560612 44 H 2.795308 5.157570 2.687339 3.642211 2.566842 45 H 4.096931 4.596040 3.788579 2.556628 3.026869 46 H 4.243607 7.405492 6.247130 2.661312 3.059937 47 H 4.431360 8.590076 6.841759 3.892254 2.515895 48 H 3.072646 7.889570 5.747170 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821460 10.108620 7.363617 5.465903 42 H 11.090126 12.235559 13.915621 11.593426 9.509794 43 H 9.718460 11.143418 13.114943 11.547308 9.242502 44 H 6.059215 7.091795 9.038684 8.290290 6.108936 45 H 4.860859 5.513448 7.322381 6.659471 4.598406 46 H 5.801913 6.886820 8.469248 6.397743 4.060301 47 H 5.352695 6.962113 8.866995 7.550230 5.159920 48 H 6.692475 8.111261 9.929697 8.104842 5.718835 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967133 4.508145 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490948 6.390441 6.053684 4.763553 4.408174 47 H 4.893987 6.873573 5.987127 4.914531 4.827105 48 H 3.557201 5.135110 4.549721 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778958000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1381 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000239 -0.000000120 2 9 0.000000274 0.000000689 0.000000366 3 9 0.000000127 0.000000637 0.000000088 4 8 -0.000000039 0.000000033 0.000000026 5 7 0.000000406 -0.000000079 0.000000535 6 7 0.000000075 -0.000000072 0.000000219 7 7 0.000000747 0.000000015 0.000000541 8 7 -0.000000245 -0.000000056 -0.000000201 9 7 -0.000000548 -0.000001436 -0.000000782 10 6 0.000000392 -0.000000526 0.000000703 11 6 0.000000141 -0.000000282 0.000000636 12 6 0.000000353 0.000000143 0.000000304 13 6 0.000000039 0.000000400 0.000000062 14 6 -0.000000020 0.000000353 0.000000023 15 6 -0.000000185 0.000000545 -0.000000210 16 6 -0.000000027 0.000000133 -0.000000091 17 6 -0.000000135 -0.000000091 -0.000000180 18 6 -0.000000078 -0.000000244 -0.000000241 19 6 -0.000000210 -0.000001381 -0.000000412 20 6 -0.000000219 -0.000000490 -0.000000356 21 6 -0.000000217 -0.000000634 -0.000000403 22 6 -0.000000337 -0.000000874 -0.000000395 23 6 -0.000000467 -0.000000945 -0.000000574 24 6 -0.000000409 -0.000000816 -0.000000675 25 6 -0.000000338 -0.000000585 -0.000000410 26 6 0.000000118 0.000000465 0.000000164 27 6 0.000000030 0.000000491 0.000000162 28 6 0.000000075 0.000000655 0.000000282 29 6 0.000000227 0.000000883 0.000000263 30 6 0.000000236 0.000000880 0.000000398 31 6 0.000000283 0.000000617 0.000000399 32 1 0.000000433 -0.000000499 0.000000521 33 1 0.000000501 0.000000276 0.000000580 34 1 -0.000000036 -0.000000046 -0.000000100 35 1 0.000000048 0.000000513 0.000000085 36 1 -0.000000176 -0.000000191 -0.000000193 37 1 -0.000000171 -0.000000594 -0.000000252 38 1 -0.000000267 -0.000001046 -0.000000423 39 1 -0.000000414 -0.000000918 -0.000000585 40 1 -0.000000318 -0.000000453 -0.000000402 41 1 0.000000001 0.000000325 0.000000002 42 1 0.000000241 0.000001023 0.000000367 43 1 0.000000311 0.000001044 0.000000475 44 1 0.000000322 0.000000234 0.000000412 45 1 0.000000194 -0.000000015 0.000000196 46 1 -0.000000264 0.000000398 -0.000000328 47 1 -0.000000253 0.000000597 -0.000000314 48 1 -0.000000147 0.000000684 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000089 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 158 DE= 2.27D-11 DEPred=-6.83D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00187 0.00286 0.00384 0.00639 0.00826 Eigenvalues --- 0.00910 0.01092 0.01256 0.01662 0.01728 Eigenvalues --- 0.01837 0.01970 0.02029 0.02120 0.02136 Eigenvalues --- 0.02178 0.02191 0.02212 0.02229 0.02233 Eigenvalues --- 0.02239 0.02253 0.02263 0.02267 0.02281 Eigenvalues --- 0.02295 0.02310 0.02345 0.02380 0.02457 Eigenvalues --- 0.02523 0.03083 0.03348 0.03424 0.04439 Eigenvalues --- 0.04932 0.05058 0.05191 0.05555 0.05591 Eigenvalues --- 0.05622 0.06126 0.06663 0.07038 0.07287 Eigenvalues --- 0.07569 0.08478 0.08669 0.09609 0.12586 Eigenvalues --- 0.14999 0.15706 0.15868 0.15928 0.15976 Eigenvalues --- 0.15997 0.16002 0.16003 0.16013 0.16017 Eigenvalues --- 0.16050 0.16142 0.16295 0.17460 0.18152 Eigenvalues --- 0.19165 0.19361 0.21428 0.21968 0.22286 Eigenvalues --- 0.22888 0.22976 0.23486 0.23623 0.23834 Eigenvalues --- 0.24097 0.24247 0.24776 0.24923 0.25035 Eigenvalues --- 0.25065 0.25132 0.25767 0.26160 0.26774 Eigenvalues --- 0.28251 0.29320 0.29617 0.30174 0.31014 Eigenvalues --- 0.33103 0.33750 0.34353 0.34537 0.34711 Eigenvalues --- 0.34734 0.34976 0.35130 0.35473 0.35512 Eigenvalues --- 0.35538 0.35578 0.35598 0.35643 0.35651 Eigenvalues --- 0.35998 0.36079 0.36257 0.36519 0.37439 Eigenvalues --- 0.38653 0.40679 0.40946 0.42766 0.43287 Eigenvalues --- 0.43534 0.44199 0.45996 0.46163 0.46707 Eigenvalues --- 0.47296 0.47412 0.47797 0.47906 0.48257 Eigenvalues --- 0.48580 0.49493 0.50767 0.51938 0.52267 Eigenvalues --- 0.52685 0.53957 0.54621 0.57496 0.61058 Eigenvalues --- 0.67160 0.67425 1.30334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.94792281D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23546 0.76454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 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-0.00000 0.00000 3.14062 D97 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 -0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 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 0.000012 0.000004 NO Predicted change in Energy=-2.962959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927021 6.670893 2 9 0 -1.997756 10.815092 2.821747 3 9 0 2.359742 9.388039 -0.061914 4 8 0 1.085625 8.421239 4.461234 5 7 0 1.126773 11.192985 5.092106 6 7 0 2.133673 10.914653 5.950884 7 7 0 2.715832 12.606090 4.574904 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766029 4.254072 11.994205 10 6 0 3.058705 11.785221 5.601511 11 6 0 1.495595 12.200622 4.282497 12 6 0 -0.102811 10.427997 5.112370 13 6 0 -0.055575 9.191728 4.175586 14 6 0 -1.349482 8.336415 4.371342 15 6 0 -1.363217 7.113829 3.443058 16 6 0 -1.475574 7.878474 5.801368 17 6 0 -2.192674 7.231316 8.033138 18 6 0 -0.873235 7.015048 7.765431 19 6 0 2.984002 4.723202 11.281809 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114150 6.374114 10.060771 22 6 0 0.817838 5.812379 10.915237 23 6 0 2.013697 5.303864 10.399540 24 6 0 2.264839 5.364901 9.026420 25 6 0 1.323778 5.925806 8.179834 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174697 9.300936 1.960738 28 6 0 1.276528 9.742008 0.653130 29 6 0 0.310460 10.530603 0.055139 30 6 0 -0.801524 10.887482 0.807236 31 6 0 -0.900506 10.445491 2.113005 32 1 0 4.012335 11.835287 6.108000 33 1 0 0.851227 12.602841 3.514209 34 1 0 0.925571 7.985650 5.320494 35 1 0 -2.207848 8.969392 4.137414 36 1 0 -2.742831 7.006212 8.933924 37 1 0 -1.027332 6.785496 10.475283 38 1 0 0.628405 5.772794 11.981487 39 1 0 3.192721 4.971089 8.628297 40 1 0 1.513368 5.968231 7.114582 41 1 0 1.952442 8.686510 2.392891 42 1 0 0.429440 10.854610 -0.971500 43 1 0 -1.592427 11.502721 0.395398 44 1 0 -0.928567 11.082709 4.834567 45 1 0 -0.245211 10.104490 6.142786 46 1 0 -0.478091 6.499645 3.616353 47 1 0 -2.251513 6.506134 3.627332 48 1 0 -1.372646 7.422598 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476896 3.880723 5.598389 2.842933 0.000000 6 N 5.963119 5.183640 6.207689 3.087811 1.352338 7 N 7.660948 5.338459 5.655327 4.492603 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369515 9 N 9.342946 12.664999 13.178971 9.016402 10.136724 10 C 7.242488 5.851157 6.189460 4.063207 2.083890 11 C 6.630853 4.031995 5.247026 3.805753 1.344183 12 C 4.116100 2.997934 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699061 3.806313 5.596185 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273318 17 C 1.718774 6.327719 9.534454 4.992159 5.946698 18 C 2.540405 6.335999 8.794917 4.090504 5.348070 19 C 8.188604 11.554293 12.281306 7.987463 9.144387 20 C 3.985330 7.619287 9.498260 4.765175 6.046813 21 C 4.700654 8.699064 10.847702 6.081529 7.032001 22 C 6.073185 9.922665 11.647345 6.966492 7.934432 23 C 6.759169 10.192562 11.235757 6.770732 7.977295 24 C 6.291674 9.293667 9.939440 5.618956 7.123242 25 C 4.977412 7.977895 8.999261 4.484628 6.108687 26 C 5.271428 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145498 30 C 6.919361 2.344028 3.605184 4.795351 4.708691 31 C 5.605980 1.357526 4.059273 3.681915 3.680170 32 H 8.027202 6.925420 6.840170 4.788862 3.125870 33 H 6.817613 3.433985 5.039764 4.293902 2.133864 34 H 4.129600 4.774444 5.744028 0.976566 3.221744 35 H 2.845341 2.276340 6.218721 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055108 6.874771 37 H 4.424469 8.703791 11.370049 6.580959 7.283181 38 H 6.770438 10.780645 12.692952 7.986082 8.780114 39 H 7.115400 9.737014 9.783817 5.805842 7.448811 40 H 4.918650 7.365357 7.994594 3.638745 5.615863 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112944 43 H 7.354134 2.554271 4.505625 5.761816 5.435904 44 H 4.186252 2.294826 6.136807 3.358537 2.074346 45 H 3.532776 3.821736 6.767376 2.726183 2.042325 46 H 4.196420 4.643691 5.470445 2.617547 5.175024 47 H 3.436257 4.390954 6.571118 3.936942 5.960281 48 H 4.593230 3.475723 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140550 11.220747 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903790 0.000000 11 C 2.200994 1.318668 5.660003 11.303670 2.087024 12 C 2.437581 3.602458 3.365353 10.022222 3.475125 13 C 3.303477 4.415656 2.969722 10.005794 4.296301 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741402 6.934309 3.180422 10.373500 6.784852 16 C 4.718835 6.436028 1.300248 8.886053 5.988514 17 C 6.051449 8.058599 2.302734 7.749850 7.363955 18 C 5.247952 7.370252 1.381593 6.857718 6.549599 19 C 8.214371 10.353474 6.488913 1.157220 9.063304 20 C 5.621255 7.855848 2.467293 5.384142 6.838742 21 C 6.523831 8.771606 3.729672 4.825820 7.696238 22 C 7.239435 9.484551 4.874556 3.504900 8.302530 23 C 7.161416 9.367064 5.086922 2.591465 8.131488 24 C 6.346327 8.512004 4.253891 3.506461 7.319886 25 C 5.523834 7.717483 2.875533 4.827909 6.632531 26 C 4.034171 4.378970 4.429817 11.345654 4.667257 27 C 4.409647 4.486981 5.192895 11.526331 4.793369 28 C 5.493268 5.065063 6.538875 12.842704 5.642459 29 C 6.183156 5.524648 7.208201 13.923976 6.315787 30 C 5.922266 5.433298 6.683942 13.784519 6.220320 31 C 4.914843 4.879245 5.358008 12.559791 5.444254 32 H 2.098004 2.150684 6.344553 9.601193 1.080948 33 H 3.229866 2.145189 6.157199 12.251871 3.146155 34 H 3.230474 5.010928 1.933013 8.156673 4.366459 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924936 8.953027 3.344976 7.700965 8.222027 37 H 6.892900 9.094232 4.065643 5.629524 8.089907 38 H 8.066766 10.291198 5.831110 3.485881 9.097237 39 H 6.604247 8.657405 4.894090 3.488859 7.457331 40 H 5.119186 7.208125 2.530723 5.641237 6.206031 41 H 4.201998 4.550501 4.944996 10.729439 4.595767 42 H 7.129335 6.249628 8.280944 14.926803 7.140276 43 H 6.715138 6.103015 7.438730 14.689735 6.986877 44 H 3.263698 3.958505 4.077602 10.951253 4.120688 45 H 2.520373 4.181391 2.755495 9.195463 3.746157 46 H 5.635925 6.957632 3.005704 9.656271 6.662364 47 H 6.638057 7.923502 3.472887 10.549273 7.743679 48 H 6.092838 6.951969 4.187343 11.338532 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481720 17 C 7.236341 4.808034 4.826087 3.916754 4.665901 18 C 6.680745 4.390958 4.277089 3.673236 4.351178 19 C 10.349760 8.951820 8.927775 8.921264 9.276822 20 C 7.383736 5.363038 5.287829 4.937675 5.488933 21 C 8.362291 6.396934 6.525165 6.143799 6.775062 22 C 9.233755 7.471599 7.589845 7.341021 7.892035 23 C 9.233195 7.660973 7.624629 7.539662 7.941798 24 C 8.356052 6.823525 6.599963 6.600224 6.884436 25 C 7.388645 5.631538 5.348165 5.240417 5.573903 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728501 3.582607 2.535950 3.621159 3.663566 28 C 4.389200 4.717836 3.805916 4.764108 4.653953 29 C 4.697240 5.075126 4.347948 5.118543 5.094461 30 C 4.367898 4.385602 3.844191 4.417132 4.637188 31 C 3.678108 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633790 7.634831 33 H 1.080397 2.862560 3.591016 4.876494 5.919297 34 H 4.378167 2.658184 1.930825 2.489938 3.085998 35 H 4.917050 2.740301 2.164064 1.091867 2.153751 36 H 8.159774 5.769108 5.885543 4.952577 5.662555 37 H 8.604611 6.548541 6.813255 6.306126 7.047894 38 H 10.066947 8.330088 8.549212 8.270338 8.869594 39 H 8.604206 7.280118 6.942036 7.076630 7.227351 40 H 6.845708 5.148826 4.635754 4.618395 4.802834 41 H 4.016006 3.827847 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168617 6.057672 43 H 5.013231 5.061997 4.689608 5.088483 5.348191 44 H 2.725999 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566108 10.540949 7.384106 28 C 6.127901 8.532493 7.914709 11.877403 8.761553 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530375 6.859198 6.612005 11.484815 7.766191 32 H 6.772558 7.962716 7.060494 8.854803 7.138079 33 H 5.741493 7.651100 7.229805 11.268232 8.081980 34 H 2.451168 4.201298 3.186768 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509481 8.771561 8.658744 13.616885 9.865589 44 H 3.391318 5.163531 5.013869 9.865012 6.126698 45 H 2.566224 3.952363 3.545707 8.111451 4.479863 46 H 2.769555 4.794072 4.199599 8.596573 5.102669 47 H 2.685485 4.465475 4.391185 9.443542 5.585741 48 H 3.436835 5.699228 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032093 7.931297 6.723580 27 C 8.708498 9.616674 9.375173 8.161166 7.077492 28 C 10.088627 10.998327 10.734665 9.499884 8.439011 29 C 10.842941 11.851615 11.714369 10.535082 9.393702 30 C 10.318473 11.425877 11.450526 10.366121 9.137305 31 C 8.964455 10.094440 10.178191 9.144786 7.885520 32 H 7.904220 8.342047 8.066682 7.310049 6.814896 33 H 9.087709 10.044237 10.101197 9.207092 8.159299 34 H 5.113541 6.002988 5.845742 4.732426 3.546457 35 H 6.797440 8.066002 8.394746 7.543186 6.170654 36 H 2.929043 4.246080 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271297 9.065227 8.692092 7.425253 6.442470 42 H 11.919787 12.917796 12.752301 11.552662 10.432635 43 H 11.041166 12.200671 12.309054 11.271463 10.010180 44 H 7.081479 8.234127 8.545226 7.775783 6.546566 45 H 5.411422 6.506041 6.802104 6.089285 4.906393 46 H 6.455907 7.444828 7.324652 6.170910 4.939776 47 H 6.780478 7.938247 8.093223 7.130918 5.817626 48 H 7.837399 8.942070 8.944589 7.837207 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628046 6.451516 7.214098 7.222857 33 H 3.154581 3.663397 4.068294 4.068386 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308899 8.320944 9.602675 10.028796 9.212817 37 H 8.334123 9.147341 10.513012 11.153247 10.504685 38 H 10.051030 10.637745 12.021081 12.844283 12.372090 39 H 8.156047 8.202215 9.488770 10.616716 10.588989 40 H 5.909370 6.146847 7.486511 8.491052 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913688 4.968193 4.034061 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649657 4.729936 5.436237 5.220044 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996797 4.958491 0.000000 35 H 2.825994 7.126517 4.790436 3.490808 0.000000 36 H 7.857973 8.771436 8.579791 5.241503 5.210259 37 H 9.129038 8.364914 9.264288 5.641458 6.806732 38 H 11.025362 9.094100 10.880900 7.025231 8.932639 39 H 9.443126 7.358049 9.480513 5.016883 8.082116 40 H 7.133612 6.456036 7.577543 2.763013 5.631869 41 H 3.363282 5.287721 4.219914 3.180649 4.520110 42 H 3.383830 7.994884 4.832783 6.932983 6.050647 43 H 2.132291 8.009855 4.112018 6.554897 4.560612 44 H 2.795305 5.157569 2.687343 3.642214 2.566844 45 H 4.096929 4.596038 3.788581 2.556634 3.026865 46 H 4.243606 7.405492 6.247121 2.661311 3.059937 47 H 4.431359 8.590075 6.841756 3.892252 2.515895 48 H 3.072645 7.889575 5.747164 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821449 10.108610 7.363623 5.465912 42 H 11.090126 12.235551 13.915613 11.593431 9.509801 43 H 9.718460 11.143412 13.114939 11.547316 9.242510 44 H 6.059217 7.091789 9.038685 8.290314 6.108961 45 H 4.860852 5.513435 7.322378 6.659500 4.598437 46 H 5.801916 6.886821 8.469245 6.397729 4.060285 47 H 5.352699 6.962118 8.866995 7.550212 5.159901 48 H 6.692478 8.111261 9.929695 8.104832 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490949 6.390440 6.053682 4.763554 4.408175 47 H 4.893989 6.873574 5.987126 4.914533 4.827103 48 H 3.557203 5.135110 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779662100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000002 0.000005 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 729 42. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000201 -0.000000072 2 9 0.000000272 0.000000704 0.000000381 3 9 0.000000067 0.000000640 0.000000131 4 8 -0.000000006 0.000000067 -0.000000024 5 7 0.000000286 -0.000000027 0.000000409 6 7 0.000000341 -0.000000328 0.000000391 7 7 0.000000459 -0.000000167 0.000000665 8 7 -0.000000133 -0.000000062 -0.000000163 9 7 -0.000000497 -0.000001449 -0.000000719 10 6 0.000000395 -0.000000335 0.000000483 11 6 0.000000480 0.000000092 0.000000579 12 6 0.000000211 0.000000094 0.000000304 13 6 0.000000069 0.000000254 0.000000122 14 6 -0.000000026 0.000000378 -0.000000024 15 6 -0.000000182 0.000000530 -0.000000215 16 6 -0.000000064 0.000000159 -0.000000080 17 6 -0.000000138 -0.000000111 -0.000000197 18 6 -0.000000166 -0.000000219 -0.000000258 19 6 -0.000000372 -0.000001291 -0.000000576 20 6 -0.000000240 -0.000000493 -0.000000327 21 6 -0.000000237 -0.000000692 -0.000000355 22 6 -0.000000330 -0.000000930 -0.000000433 23 6 -0.000000381 -0.000000982 -0.000000545 24 6 -0.000000355 -0.000000791 -0.000000546 25 6 -0.000000302 -0.000000546 -0.000000423 26 6 0.000000111 0.000000474 0.000000187 27 6 0.000000094 0.000000450 0.000000106 28 6 0.000000123 0.000000661 0.000000180 29 6 0.000000207 0.000000872 0.000000329 30 6 0.000000274 0.000000883 0.000000382 31 6 0.000000186 0.000000704 0.000000307 32 1 0.000000400 -0.000000556 0.000000508 33 1 0.000000474 0.000000253 0.000000658 34 1 -0.000000070 -0.000000054 -0.000000082 35 1 0.000000044 0.000000525 0.000000083 36 1 -0.000000164 -0.000000188 -0.000000228 37 1 -0.000000185 -0.000000653 -0.000000271 38 1 -0.000000297 -0.000001094 -0.000000438 39 1 -0.000000401 -0.000000847 -0.000000583 40 1 -0.000000295 -0.000000401 -0.000000413 41 1 0.000000002 0.000000292 0.000000020 42 1 0.000000247 0.000001021 0.000000377 43 1 0.000000335 0.000001048 0.000000492 44 1 0.000000303 0.000000257 0.000000417 45 1 0.000000198 -0.000000043 0.000000261 46 1 -0.000000254 0.000000393 -0.000000320 47 1 -0.000000255 0.000000607 -0.000000309 48 1 -0.000000150 0.000000700 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 159 DE= 6.82D-12 DEPred=-2.96D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00371 0.00400 0.00603 0.00822 Eigenvalues --- 0.00901 0.01050 0.01257 0.01667 0.01727 Eigenvalues --- 0.01835 0.01972 0.02039 0.02120 0.02136 Eigenvalues --- 0.02178 0.02191 0.02211 0.02229 0.02232 Eigenvalues --- 0.02238 0.02253 0.02263 0.02268 0.02280 Eigenvalues --- 0.02293 0.02310 0.02347 0.02389 0.02457 Eigenvalues --- 0.02524 0.03086 0.03346 0.03424 0.04422 Eigenvalues --- 0.04928 0.05095 0.05187 0.05553 0.05594 Eigenvalues --- 0.05623 0.06117 0.06662 0.07054 0.07310 Eigenvalues --- 0.07458 0.08477 0.08673 0.09595 0.12583 Eigenvalues --- 0.14996 0.15699 0.15866 0.15914 0.15975 Eigenvalues --- 0.15997 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16050 0.16114 0.16216 0.17461 0.18156 Eigenvalues --- 0.19158 0.19292 0.21225 0.21963 0.22231 Eigenvalues --- 0.22811 0.22974 0.23356 0.23606 0.23861 Eigenvalues --- 0.24078 0.24191 0.24774 0.24905 0.25019 Eigenvalues --- 0.25074 0.25130 0.25767 0.26155 0.26728 Eigenvalues --- 0.28214 0.29315 0.29621 0.30153 0.30987 Eigenvalues --- 0.33107 0.33749 0.34349 0.34534 0.34710 Eigenvalues --- 0.34735 0.34978 0.35127 0.35470 0.35512 Eigenvalues --- 0.35538 0.35575 0.35597 0.35639 0.35653 Eigenvalues --- 0.35996 0.36078 0.36255 0.36523 0.37434 Eigenvalues --- 0.38660 0.40692 0.40852 0.42757 0.43212 Eigenvalues --- 0.43533 0.44073 0.45996 0.46160 0.46659 Eigenvalues --- 0.47296 0.47427 0.47805 0.47906 0.48225 Eigenvalues --- 0.48579 0.49471 0.50767 0.51981 0.52201 Eigenvalues --- 0.52629 0.53943 0.54516 0.57031 0.60787 Eigenvalues --- 0.66250 0.67379 1.30063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-9.07335039D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83639986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.875260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927015 6.670890 2 9 0 -1.997752 10.815098 2.821753 3 9 0 2.359737 9.388036 -0.061918 4 8 0 1.085625 8.421232 4.461231 5 7 0 1.126779 11.192981 5.092103 6 7 0 2.133686 10.914644 5.950872 7 7 0 2.715832 12.606092 4.574899 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766029 4.254083 11.994212 10 6 0 3.058714 11.785215 5.601498 11 6 0 1.495593 12.200624 4.282500 12 6 0 -0.102805 10.427993 5.112372 13 6 0 -0.055573 9.191725 4.175586 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363221 7.113831 3.443057 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192677 7.231309 8.033135 18 6 0 -0.873237 7.015046 7.765431 19 6 0 2.984002 4.723211 11.281815 20 6 0 0.122012 6.432874 8.683172 21 6 0 -0.114159 6.374101 10.060770 22 6 0 0.817830 5.812369 10.915237 23 6 0 2.013697 5.303870 10.399543 24 6 0 2.264845 5.364919 9.026426 25 6 0 1.323785 5.925821 8.179839 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174695 9.300933 1.960736 28 6 0 1.276525 9.742007 0.653129 29 6 0 0.310458 10.530605 0.055140 30 6 0 -0.801523 10.887487 0.807240 31 6 0 -0.900505 10.445495 2.113008 32 1 0 4.012349 11.835278 6.107979 33 1 0 0.851219 12.602849 3.514220 34 1 0 0.925571 7.985645 5.320491 35 1 0 -2.207847 8.969395 4.137415 36 1 0 -2.742835 7.006204 8.933921 37 1 0 -1.027347 6.785471 10.475280 38 1 0 0.628390 5.772774 11.981486 39 1 0 3.192734 4.971119 8.628306 40 1 0 1.513380 5.968255 7.114587 41 1 0 1.952439 8.686504 2.392886 42 1 0 0.429438 10.854614 -0.971498 43 1 0 -1.592425 11.502729 0.395404 44 1 0 -0.928563 11.082705 4.834574 45 1 0 -0.245200 10.104484 6.142788 46 1 0 -0.478097 6.499644 3.616350 47 1 0 -2.251520 6.506138 3.627331 48 1 0 -1.372650 7.422601 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476903 3.880719 5.598388 2.842936 0.000000 6 N 5.963131 5.183635 6.207678 3.087809 1.352338 7 N 7.660955 5.338451 5.655330 4.492610 2.188486 8 N 2.551573 5.245160 7.420974 2.771032 4.369515 9 N 9.342946 12.664995 13.178976 9.016402 10.136718 10 C 7.242500 5.851150 6.189452 4.063209 2.083890 11 C 6.630857 4.031988 5.247034 3.805762 1.344183 12 C 4.116105 2.997934 5.823993 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699058 3.806314 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273320 17 C 1.718774 6.327720 9.534454 4.992161 5.946705 18 C 2.540405 6.335998 8.794918 4.090506 5.348073 19 C 8.188604 11.554289 12.281310 7.987463 9.144383 20 C 3.985330 7.619285 9.498262 4.765176 6.046813 21 C 4.700653 8.699065 10.847708 6.081535 7.032011 22 C 6.073184 9.922665 11.647351 6.966497 7.934439 23 C 6.759169 10.192559 11.235761 6.770733 7.977291 24 C 6.291675 9.293662 9.939439 5.618952 7.123229 25 C 4.977413 7.977889 8.999260 4.484623 6.108674 26 C 5.271429 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832707 3.614266 2.349193 4.946107 5.145495 30 C 6.919362 2.344028 3.605184 4.795351 4.708687 31 C 5.605981 1.357526 4.059273 3.681915 3.680166 32 H 8.027215 6.925414 6.840157 4.788862 3.125870 33 H 6.817614 3.433977 5.039783 4.293913 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221746 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240263 10.612939 6.055111 6.874778 37 H 4.424468 8.703795 11.370058 6.580969 7.283199 38 H 6.770437 10.780647 12.692960 7.986090 8.780126 39 H 7.115402 9.737006 9.783814 5.805834 7.448789 40 H 4.918652 7.365348 7.994589 3.638733 5.615841 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112940 43 H 7.354134 2.554271 4.505625 5.761816 5.435899 44 H 4.186254 2.294826 6.136811 3.358537 2.074346 45 H 3.532785 3.821738 6.767375 2.726181 2.042325 46 H 4.196416 4.643692 5.470444 2.617547 5.175025 47 H 3.436251 4.390955 6.571117 3.936941 5.960282 48 H 4.593227 3.475725 4.882341 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421715 0.000000 9 N 9.140546 11.220747 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903789 0.000000 11 C 2.200994 1.318668 5.660004 11.303668 2.087024 12 C 2.437582 3.602458 3.365349 10.022214 3.475126 13 C 3.303475 4.415658 2.969721 10.005792 4.296301 14 C 4.612445 5.899014 2.477097 10.046992 5.730594 15 C 5.741401 6.934312 3.180424 10.373506 6.784852 16 C 4.718840 6.436031 1.300248 8.886053 5.988519 17 C 6.051462 8.058607 2.302734 7.749851 7.363968 18 C 5.247959 7.370258 1.381593 6.857718 6.549607 19 C 8.214368 10.353475 6.488914 1.157220 9.063304 20 C 5.621259 7.855853 2.467293 5.384142 6.838749 21 C 6.523848 8.771621 3.729673 4.825820 7.696258 22 C 7.239448 9.484564 4.874557 3.504900 8.302546 23 C 7.161415 9.367066 5.086922 2.591465 8.131490 24 C 6.346312 8.511995 4.253890 3.506461 7.319874 25 C 5.523820 7.717474 2.875532 4.827910 6.632520 26 C 4.034164 4.378969 4.429816 11.345654 4.667252 27 C 4.409638 4.486984 5.192896 11.526333 4.793363 28 C 5.493258 5.065064 6.538875 12.842707 5.642451 29 C 6.183146 5.524643 7.208201 13.923977 6.315777 30 C 5.922258 5.433291 6.683942 13.784518 6.220310 31 C 4.914836 4.879239 5.358007 12.559789 5.444247 32 H 2.098004 2.150684 6.344557 9.601194 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230473 5.010935 1.933014 8.156673 4.366462 35 H 5.091319 6.136740 3.316961 10.938493 6.148907 36 H 6.924951 8.953036 3.344976 7.700965 8.222041 37 H 6.892929 9.094257 4.065645 5.629524 8.089937 38 H 8.066786 10.291218 5.831112 3.485881 9.097261 39 H 6.604220 8.657387 4.894089 3.488859 7.457307 40 H 5.119158 7.208106 2.530721 5.641237 6.206007 41 H 4.201990 4.550507 4.944997 10.729442 4.595764 42 H 7.129325 6.249623 8.280944 14.926804 7.140265 43 H 6.715131 6.103005 7.438729 14.689733 6.986867 44 H 3.263699 3.958504 4.077595 10.951242 4.120688 45 H 2.520376 4.181391 2.755489 9.195451 3.746159 46 H 5.635923 6.957636 3.005707 9.656279 6.662365 47 H 6.638057 7.923503 3.472890 10.549282 7.743679 48 H 6.092834 6.951969 4.187345 11.338538 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236345 4.808036 4.826089 3.916754 4.665899 18 C 6.680747 4.390956 4.277090 3.673236 4.351179 19 C 10.349758 8.951812 8.927773 8.921265 9.276828 20 C 7.383738 5.363033 5.287828 4.937675 5.488936 21 C 8.362301 6.396938 6.525169 6.143801 6.775063 22 C 9.233762 7.471599 7.589847 7.341022 7.892038 23 C 9.233194 7.660966 7.624628 7.539663 7.941803 24 C 8.356043 6.823511 6.599958 6.600224 6.884444 25 C 7.388635 5.631524 5.348159 5.240417 5.573910 26 C 3.311830 2.515273 1.525467 2.537207 2.998825 27 C 3.728508 3.582608 2.535950 3.621159 3.663566 28 C 4.389205 4.717836 3.805916 4.764107 4.653952 29 C 4.697241 5.075126 4.347948 5.118542 5.094461 30 C 4.367895 4.385602 3.844191 4.417132 4.637189 31 C 3.678105 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222116 6.633791 7.634830 33 H 1.080397 2.862560 3.591022 4.876495 5.919301 34 H 4.378173 2.658182 1.930824 2.489939 3.085999 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159779 5.769110 5.885544 4.952577 5.662553 37 H 8.604629 6.548551 6.813263 6.306128 7.047893 38 H 10.066960 8.330092 8.549217 8.270340 8.869595 39 H 8.604189 7.280099 6.942027 7.076630 7.227361 40 H 6.845690 5.148804 4.635743 4.618394 4.802844 41 H 4.016017 3.827847 2.732284 3.865170 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057672 43 H 5.013226 5.061997 4.689609 5.088483 5.348192 44 H 2.725997 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069628 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566109 10.540951 7.384107 28 C 6.127901 8.532494 7.914710 11.877405 8.761555 29 C 6.575930 8.988851 8.556218 12.919438 9.553525 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530375 6.859198 6.612004 11.484813 7.766190 32 H 6.772564 7.962731 7.060505 8.854805 7.138088 33 H 5.741493 7.651100 7.229805 11.268229 8.081979 34 H 2.451169 4.201301 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786974 6.927987 42 H 7.639254 10.054215 9.631883 13.937847 10.623509 43 H 6.509480 8.771561 8.658743 13.616883 9.865588 44 H 3.391315 5.163529 5.013864 9.865001 6.126691 45 H 2.566225 3.952367 3.545705 8.111439 4.479856 46 H 2.769555 4.794070 4.199601 8.596580 5.102673 47 H 2.685485 4.465473 4.391186 9.443550 5.585745 48 H 3.436835 5.699226 5.407531 10.257520 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075600 9.032093 7.931293 6.723576 27 C 8.708503 9.616679 9.375175 8.161164 7.077489 28 C 10.088632 10.998332 10.734667 9.499883 8.439009 29 C 10.842945 11.851619 11.714370 10.535080 9.393700 30 C 10.318476 11.425880 11.450525 10.366117 9.137302 31 C 8.964457 10.094442 10.178189 9.144782 7.885515 32 H 7.904244 8.342069 8.066686 7.310037 6.814885 33 H 9.087715 10.044241 10.101194 9.207083 8.159291 34 H 5.113546 6.002992 5.845743 4.732421 3.546452 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246079 5.260283 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271304 9.065233 8.692095 7.425252 6.442468 42 H 11.919791 12.917800 12.752303 11.552660 10.432633 43 H 11.041168 12.200673 12.309053 11.271459 10.010176 44 H 7.081478 8.234123 8.545216 7.775767 6.546550 45 H 5.411424 6.506039 6.802093 6.089267 4.906375 46 H 6.455909 7.444832 7.324659 6.170920 4.939785 47 H 6.780478 7.938249 8.093230 7.130929 5.817636 48 H 7.837400 8.942073 8.944594 7.837214 6.554282 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638029 5.628037 6.451504 7.214084 7.222846 33 H 3.154589 3.663413 4.068309 4.068396 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308899 8.320945 9.602676 10.028796 9.212817 37 H 8.334130 9.147349 10.513019 11.153253 10.504691 38 H 10.051035 10.637752 12.021088 12.844289 12.372094 39 H 8.156040 8.202210 9.488765 10.616712 10.588983 40 H 5.909362 6.146839 7.486505 8.491046 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913691 4.968196 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319655 3.649658 4.729936 5.436238 5.220045 47 H 4.008904 4.725184 5.635940 5.959918 5.408477 48 H 2.672602 3.194832 3.928990 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482855 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996799 4.958499 0.000000 35 H 2.825994 7.126517 4.790433 3.490808 0.000000 36 H 7.857974 8.771454 8.579791 5.241506 5.210259 37 H 9.129044 8.364951 9.264300 5.641467 6.806734 38 H 11.025365 9.094130 10.880908 7.025238 8.932640 39 H 9.443119 7.358022 9.480499 5.016875 8.082115 40 H 7.133604 6.456010 7.577529 2.762999 5.631867 41 H 3.363282 5.287714 4.219933 3.180649 4.520109 42 H 3.383830 7.994870 4.832793 6.932983 6.050646 43 H 2.132291 8.009843 4.112015 6.554897 4.560612 44 H 2.795307 5.157570 2.687339 3.642212 2.566843 45 H 4.096930 4.596040 3.788580 2.556629 3.026868 46 H 4.243607 7.405491 6.247129 2.661312 3.059937 47 H 4.431360 8.590075 6.841759 3.892254 2.515895 48 H 3.072646 7.889571 5.747169 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708944 2.456762 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821459 10.108618 7.363618 5.465904 42 H 11.090126 12.235558 13.915619 11.593427 9.509796 43 H 9.718460 11.143417 13.114942 11.547309 9.242503 44 H 6.059215 7.091794 9.038684 8.290294 6.108940 45 H 4.860858 5.513445 7.322380 6.659476 4.598411 46 H 5.801914 6.886820 8.469247 6.397741 4.060298 47 H 5.352696 6.962114 8.866995 7.550227 5.159917 48 H 6.692476 8.111261 9.929696 8.104840 5.718833 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508144 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490949 6.390441 6.053684 4.763553 4.408174 47 H 4.893987 6.873573 5.987127 4.914531 4.827104 48 H 3.557201 5.135110 4.549721 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779329629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3028 2557. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000215 -0.000000099 2 9 0.000000256 0.000000701 0.000000377 3 9 0.000000095 0.000000644 0.000000114 4 8 -0.000000038 0.000000054 0.000000000 5 7 0.000000382 -0.000000072 0.000000485 6 7 0.000000160 -0.000000172 0.000000316 7 7 0.000000618 -0.000000086 0.000000573 8 7 -0.000000166 -0.000000061 -0.000000214 9 7 -0.000000433 -0.000001500 -0.000000671 10 6 0.000000385 -0.000000418 0.000000608 11 6 0.000000299 -0.000000106 0.000000594 12 6 0.000000295 0.000000143 0.000000316 13 6 0.000000066 0.000000300 0.000000085 14 6 -0.000000029 0.000000367 -0.000000000 15 6 -0.000000184 0.000000535 -0.000000217 16 6 -0.000000083 0.000000166 -0.000000113 17 6 -0.000000160 -0.000000095 -0.000000178 18 6 -0.000000151 -0.000000231 -0.000000220 19 6 -0.000000585 -0.000001157 -0.000000760 20 6 -0.000000226 -0.000000490 -0.000000351 21 6 -0.000000213 -0.000000663 -0.000000312 22 6 -0.000000175 -0.000000960 -0.000000457 23 6 -0.000000338 -0.000001017 -0.000000486 24 6 -0.000000397 -0.000000838 -0.000000435 25 6 -0.000000274 -0.000000601 -0.000000414 26 6 0.000000129 0.000000469 0.000000167 27 6 0.000000036 0.000000482 0.000000151 28 6 0.000000111 0.000000652 0.000000224 29 6 0.000000218 0.000000875 0.000000299 30 6 0.000000237 0.000000884 0.000000396 31 6 0.000000270 0.000000642 0.000000349 32 1 0.000000414 -0.000000523 0.000000522 33 1 0.000000499 0.000000252 0.000000615 34 1 -0.000000053 -0.000000038 -0.000000103 35 1 0.000000053 0.000000512 0.000000088 36 1 -0.000000169 -0.000000190 -0.000000211 37 1 -0.000000182 -0.000000603 -0.000000266 38 1 -0.000000289 -0.000001048 -0.000000462 39 1 -0.000000445 -0.000000880 -0.000000594 40 1 -0.000000316 -0.000000434 -0.000000426 41 1 0.000000002 0.000000313 0.000000011 42 1 0.000000245 0.000001023 0.000000368 43 1 0.000000321 0.000001044 0.000000481 44 1 0.000000317 0.000000242 0.000000417 45 1 0.000000189 -0.000000027 0.000000228 46 1 -0.000000258 0.000000397 -0.000000324 47 1 -0.000000251 0.000000605 -0.000000311 48 1 -0.000000149 0.000000692 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000059 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 160 DE= 4.09D-12 DEPred=-2.88D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00249 0.00287 0.00384 0.00633 0.00826 Eigenvalues --- 0.00906 0.01080 0.01257 0.01664 0.01728 Eigenvalues --- 0.01836 0.01971 0.02032 0.02120 0.02136 Eigenvalues --- 0.02178 0.02191 0.02212 0.02229 0.02232 Eigenvalues --- 0.02238 0.02253 0.02263 0.02267 0.02281 Eigenvalues --- 0.02294 0.02310 0.02346 0.02383 0.02458 Eigenvalues --- 0.02523 0.03084 0.03348 0.03425 0.04436 Eigenvalues --- 0.04932 0.05069 0.05189 0.05554 0.05593 Eigenvalues --- 0.05623 0.06124 0.06663 0.07043 0.07297 Eigenvalues --- 0.07543 0.08478 0.08670 0.09607 0.12586 Eigenvalues --- 0.14998 0.15706 0.15868 0.15928 0.15976 Eigenvalues --- 0.15997 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16050 0.16134 0.16273 0.17460 0.18155 Eigenvalues --- 0.19165 0.19352 0.21384 0.21967 0.22272 Eigenvalues --- 0.22867 0.22974 0.23461 0.23614 0.23842 Eigenvalues --- 0.24093 0.24228 0.24776 0.24919 0.25031 Eigenvalues --- 0.25064 0.25131 0.25767 0.26156 0.26757 Eigenvalues --- 0.28251 0.29317 0.29619 0.30165 0.31007 Eigenvalues --- 0.33105 0.33748 0.34356 0.34536 0.34711 Eigenvalues --- 0.34735 0.34978 0.35130 0.35473 0.35512 Eigenvalues --- 0.35538 0.35577 0.35597 0.35640 0.35654 Eigenvalues --- 0.35998 0.36079 0.36258 0.36525 0.37438 Eigenvalues --- 0.38648 0.40671 0.40865 0.42758 0.43204 Eigenvalues --- 0.43544 0.44152 0.45996 0.46160 0.46709 Eigenvalues --- 0.47297 0.47435 0.47805 0.47907 0.48223 Eigenvalues --- 0.48581 0.49486 0.50767 0.51988 0.52254 Eigenvalues --- 0.52687 0.53956 0.54611 0.57419 0.61002 Eigenvalues --- 0.66962 0.67385 1.30175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.19153286D-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= 2.49231946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.805480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927030 6.670898 2 9 0 -1.997775 10.815073 2.821724 3 9 0 2.359758 9.388052 -0.061901 4 8 0 1.085623 8.421263 4.461244 5 7 0 1.126755 11.192992 5.092119 6 7 0 2.133616 10.914683 5.950950 7 7 0 2.715846 12.606067 4.574935 8 7 0 -0.490482 7.381937 6.489616 9 7 0 3.766038 4.254049 11.994180 10 6 0 3.058669 11.785232 5.601587 11 6 0 1.495619 12.200598 4.282491 12 6 0 -0.102835 10.428014 5.112360 13 6 0 -0.055583 9.191738 4.175584 14 6 0 -1.349484 8.336415 4.371340 15 6 0 -1.363207 7.113827 3.443058 16 6 0 -1.475574 7.878477 5.801367 17 6 0 -2.192665 7.231327 8.033142 18 6 0 -0.873229 7.015055 7.765430 19 6 0 2.984011 4.723185 11.281788 20 6 0 0.122021 6.432877 8.683165 21 6 0 -0.114112 6.374167 10.060772 22 6 0 0.817877 5.812426 10.915233 23 6 0 2.013706 5.303854 10.399524 24 6 0 2.264818 5.364840 9.026396 25 6 0 1.323757 5.925752 8.179816 26 6 0 0.065308 9.651163 2.725976 27 6 0 1.174701 9.300947 1.960744 28 6 0 1.276535 9.742013 0.653134 29 6 0 0.310463 10.530594 0.055132 30 6 0 -0.801530 10.887465 0.807220 31 6 0 -0.900516 10.445480 2.112991 32 1 0 4.012277 11.835309 6.108115 33 1 0 0.851287 12.602793 3.514160 34 1 0 0.925566 7.985671 5.320501 35 1 0 -2.207854 8.969384 4.137409 36 1 0 -2.742819 7.006225 8.933932 37 1 0 -1.027270 6.785596 10.475292 38 1 0 0.628467 5.772881 11.981489 39 1 0 3.192677 4.970984 8.628264 40 1 0 1.513323 5.968139 7.114557 41 1 0 1.952449 8.686531 2.392904 42 1 0 0.429447 10.854598 -0.971507 43 1 0 -1.592437 11.502694 0.395373 44 1 0 -0.928583 11.082727 4.834536 45 1 0 -0.245258 10.104514 6.142775 46 1 0 -0.478075 6.499652 3.616354 47 1 0 -2.251498 6.506124 3.627334 48 1 0 -1.372638 7.422594 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714434 5.416620 0.000000 4 O 4.650600 4.233874 4.797598 0.000000 5 N 5.476875 3.880747 5.598396 2.842918 0.000000 6 N 5.963069 5.183663 6.207747 3.087824 1.352337 7 N 7.660928 5.338505 5.655323 4.492565 2.188486 8 N 2.551573 5.245167 7.420966 2.771028 4.369507 9 N 9.342944 12.665011 13.178950 9.016398 10.136725 10 C 7.242445 5.851194 6.189511 4.063199 2.083890 11 C 6.630849 4.032036 5.246989 3.805709 1.344183 12 C 4.116090 2.997936 5.823990 2.421453 1.448272 13 C 4.044518 2.870585 4.881464 1.406266 2.498595 14 C 2.846561 2.994217 5.875206 2.438243 3.848548 15 C 3.699071 3.806304 5.596187 2.956832 5.055581 16 C 1.735330 4.215988 7.167043 2.941135 4.273308 17 C 1.718775 6.327724 9.534451 4.992152 5.946676 18 C 2.540405 6.336005 8.794909 4.090497 5.348054 19 C 8.188602 11.554305 12.281285 7.987458 9.144387 20 C 3.985330 7.619295 9.498248 4.765168 6.046800 21 C 4.700657 8.699059 10.847675 6.081503 7.031951 22 C 6.073187 9.922663 11.647316 6.966469 7.934390 23 C 6.759168 10.192573 11.235739 6.770727 7.977291 24 C 6.291671 9.293690 9.939437 5.618971 7.123277 25 C 4.977407 7.977918 8.999262 4.484647 6.108723 26 C 5.271427 2.370688 3.620219 2.358993 3.017041 27 C 6.426981 3.619180 2.345856 2.652222 3.658914 28 C 7.589228 4.071283 1.345338 4.035162 4.672512 29 C 7.832711 3.614266 2.349193 4.946106 5.145516 30 C 6.919365 2.344028 3.605184 4.795350 4.708714 31 C 5.605982 1.357526 4.059273 3.681914 3.680191 32 H 8.027146 6.925458 6.840248 4.788862 3.125869 33 H 6.817631 3.434030 5.039669 4.293842 2.133864 34 H 4.129590 4.774444 5.744026 0.976566 3.221730 35 H 2.845341 2.276340 6.218727 3.354444 4.120136 36 H 2.454350 7.240269 10.612935 6.055100 6.874747 37 H 4.424474 8.703773 11.370012 6.580919 7.283098 38 H 6.770441 10.780637 12.692915 7.986051 8.780052 39 H 7.115395 9.737046 9.783825 5.805873 7.448876 40 H 4.918642 7.365391 7.994612 3.638793 5.615940 41 H 6.570624 4.507643 2.585363 2.258270 3.774902 42 H 8.864413 4.503506 2.589255 5.988862 6.112963 43 H 7.354139 2.554271 4.505625 5.761816 5.435930 44 H 4.186266 2.294825 6.136791 3.358536 2.074348 45 H 3.532747 3.821726 6.767380 2.726192 2.042323 46 H 4.196430 4.643682 5.470440 2.617552 5.175018 47 H 3.436271 4.390948 6.571122 3.936945 5.960279 48 H 4.593238 3.475710 4.882349 3.362102 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433548 6.421688 0.000000 9 N 9.140540 11.220709 7.629015 0.000000 10 C 1.317434 1.358423 5.724865 9.903754 0.000000 11 C 2.200994 1.318668 5.659990 11.303654 2.087024 12 C 2.437579 3.602458 3.365366 10.022249 3.475124 13 C 3.303491 4.415648 2.969724 10.005798 4.296308 14 C 4.612442 5.899008 2.477096 10.046988 5.730590 15 C 5.741411 6.934301 3.180416 10.373484 6.784855 16 C 4.718811 6.436012 1.300248 8.886052 5.988490 17 C 6.051392 8.058568 2.302734 7.749848 7.363900 18 C 5.247909 7.370219 1.381593 6.857717 6.549551 19 C 8.214357 10.353435 6.488912 1.157220 9.063265 20 C 5.621218 7.855811 2.467293 5.384141 6.838693 21 C 6.523741 8.771525 3.729666 4.825820 7.696135 22 C 7.239358 9.484473 4.874552 3.504900 8.302433 23 C 7.161395 9.367024 5.086921 2.591465 8.131445 24 C 6.346364 8.512009 4.253894 3.506460 7.319901 25 C 5.523870 7.717492 2.875537 4.827909 6.632547 26 C 4.034208 4.378979 4.429816 11.345653 4.667290 27 C 4.409695 4.486976 5.192891 11.526320 4.793407 28 C 5.493323 5.065072 6.538871 12.842691 5.642512 29 C 6.183209 5.524679 7.208199 13.923968 6.315846 30 C 5.922312 5.433342 6.683943 13.784519 6.220376 31 C 4.914879 4.879281 5.358010 12.559795 5.444298 32 H 2.098004 2.150684 6.344517 9.601140 1.080948 33 H 3.229865 2.145189 6.157193 12.251859 3.146155 34 H 3.230474 5.010892 1.933006 8.156671 4.366441 35 H 5.091314 6.136752 3.316962 10.938493 6.148909 36 H 6.924871 8.952994 3.344976 7.700962 8.221964 37 H 6.892767 9.094120 4.065634 5.629525 8.089763 38 H 8.066660 10.291094 5.831105 3.485881 9.097109 39 H 6.604331 8.657445 4.894096 3.488858 7.457393 40 H 5.119282 7.208179 2.530733 5.641237 6.206106 41 H 4.202044 4.550473 4.944989 10.729422 4.595794 42 H 7.129391 6.249663 8.280942 14.926792 7.140340 43 H 6.715181 6.103071 7.438732 14.689739 6.986936 44 H 3.263691 3.958512 4.077631 10.951293 4.120686 45 H 2.520359 4.181391 2.755514 9.195509 3.746149 46 H 5.635935 6.957609 3.005697 9.656252 6.662362 47 H 6.638057 7.923495 3.472878 10.549251 7.743677 48 H 6.092858 6.951969 4.187338 11.338517 6.995853 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386870 1.551825 0.000000 14 C 4.799418 2.545198 1.563355 0.000000 15 C 5.895148 3.919049 2.562068 1.535127 0.000000 16 C 5.460375 2.976455 2.526697 1.506845 2.481720 17 C 7.236330 4.808032 4.826084 3.916755 4.665906 18 C 6.680730 4.390965 4.277088 3.673235 4.351175 19 C 10.349743 8.951845 8.927778 8.921261 9.276807 20 C 7.383719 5.363052 5.287829 4.937674 5.488926 21 C 8.362240 6.396920 6.525149 6.143793 6.775062 22 C 9.233707 7.471593 7.589832 7.341016 7.892032 23 C 9.233178 7.660996 7.624632 7.539660 7.941785 24 C 8.356069 6.823576 6.599984 6.600226 6.884416 25 C 7.388664 5.631591 5.348188 5.240420 5.573883 26 C 3.311819 2.515273 1.525467 2.537207 2.998823 27 C 3.728468 3.582606 2.535950 3.621161 3.663567 28 C 4.389176 4.717834 3.805916 4.764110 4.653953 29 C 4.697240 5.075124 4.347948 5.118544 5.094459 30 C 4.367919 4.385601 3.844191 4.417133 4.637184 31 C 3.678128 3.103678 2.557357 3.122478 3.617054 32 H 3.130481 4.461632 5.222129 6.633788 7.634838 33 H 1.080397 2.862561 3.590988 4.876489 5.919273 34 H 4.378131 2.658189 1.930825 2.489936 3.085998 35 H 4.917062 2.740299 2.164063 1.091867 2.153752 36 H 8.159765 5.769104 5.885539 4.952578 5.662561 37 H 8.604534 6.548498 6.813223 6.306115 7.047900 38 H 10.066880 8.330066 8.549190 8.270331 8.869594 39 H 8.604247 7.280190 6.942069 7.076635 7.227324 40 H 6.845762 5.148908 4.635798 4.618402 4.802804 41 H 4.015955 3.827845 2.732284 3.865171 3.817040 42 H 5.527470 6.121988 5.430737 6.168618 6.057670 43 H 5.013266 5.061997 4.689609 5.088483 5.348186 44 H 2.726012 1.089814 2.184533 2.816726 4.228153 45 H 3.299224 1.089354 2.176919 2.735594 4.181207 46 H 6.069595 4.220293 2.781828 2.168653 1.091192 47 H 6.848149 4.712036 3.512142 2.171897 1.091935 48 H 5.883310 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431840 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606243 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226922 0.000000 21 C 4.717951 3.027604 2.501118 3.716852 1.398931 22 C 5.973283 4.402623 3.771925 2.452131 2.418947 23 C 6.320348 5.196967 4.266269 1.434245 2.792678 24 C 5.541635 4.933506 3.763055 2.452703 2.418695 25 C 4.160097 3.753833 2.486975 3.718177 1.398108 26 C 3.869724 6.254603 5.764200 10.295907 6.771165 27 C 4.878295 7.245447 6.566102 10.540938 7.384098 28 C 6.127902 8.532492 7.914704 11.877390 8.761546 29 C 6.575931 8.988852 8.556216 12.919429 9.553520 30 C 5.869399 8.216846 7.963503 12.729699 9.095428 31 C 4.530377 6.859200 6.612006 11.484818 7.766193 32 H 6.772527 7.962643 7.060433 8.854746 7.138014 33 H 5.741495 7.651111 7.229804 11.268220 8.081974 34 H 2.451162 4.201288 3.186759 7.100560 3.790034 35 H 2.120158 4.265890 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597066 2.932392 37 H 4.820886 2.742429 2.723919 4.581959 2.158008 38 H 6.859623 5.067079 4.644701 2.672083 3.401621 39 H 6.183642 5.870710 4.631879 2.673226 3.401334 40 H 3.782508 4.021665 2.686131 4.591149 2.147611 41 H 4.901215 7.149257 6.296214 9.786955 6.927972 42 H 7.639255 10.054217 9.631880 13.937836 10.623503 43 H 6.509483 8.771566 8.658747 13.616888 9.865592 44 H 3.391339 5.163552 5.013897 9.865051 6.126730 45 H 2.566219 3.952352 3.545718 8.111494 4.479888 46 H 2.769556 4.794078 4.199597 8.596554 5.102660 47 H 2.685485 4.465482 4.391181 9.443521 5.585731 48 H 3.436835 5.699232 5.407528 10.257500 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035554 9.075582 9.032091 7.931311 6.723596 27 C 8.708475 9.616651 9.375163 8.161172 7.077500 28 C 10.088605 10.998305 10.734654 9.499888 8.439018 29 C 10.842923 11.851598 11.714362 10.535089 9.393711 30 C 10.318460 11.425866 11.450526 10.366134 9.137319 31 C 8.964443 10.094431 10.178194 9.144803 7.885537 32 H 7.904091 8.341924 8.066621 7.310057 6.814906 33 H 9.087679 10.044207 10.101186 9.207105 8.159317 34 H 5.113516 6.002967 5.845739 4.732442 3.546477 35 H 6.797436 8.065999 8.394746 7.543191 6.170659 36 H 2.929055 4.246088 5.260281 5.270590 4.274711 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271269 9.065198 8.692077 7.425255 6.442476 42 H 11.919769 12.917777 12.752293 11.552666 10.432642 43 H 11.041158 12.200664 12.309058 11.271478 10.010195 44 H 7.081486 8.234141 8.545263 7.775843 6.546627 45 H 5.411413 6.506045 6.802144 6.089356 4.906464 46 H 6.455907 7.444824 7.324636 6.170884 4.939751 47 H 6.780483 7.938246 8.093205 7.130884 5.817592 48 H 7.837398 8.942066 8.944577 7.837189 6.554260 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638078 5.628101 6.451589 7.214174 7.222924 33 H 3.154539 3.663317 4.068215 4.068338 3.605784 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761201 4.036023 4.987795 5.044232 4.092302 36 H 7.308897 8.320941 9.602675 10.028798 9.212821 37 H 8.334092 9.147305 10.512978 11.153218 10.504661 38 H 10.051007 10.637714 12.021050 12.844257 12.372071 39 H 8.156073 8.202234 9.488784 10.616733 10.589012 40 H 5.909404 6.146875 7.486534 8.491075 8.327113 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735547 3.982113 4.913673 4.968177 4.034048 45 H 3.460707 4.489030 5.708189 6.127786 5.421309 46 H 3.319648 3.649653 4.729930 5.436230 5.220035 47 H 4.008903 4.725187 5.635944 5.959918 5.408475 48 H 2.672601 3.194838 3.928995 4.239611 3.854500 31 32 33 34 35 31 C 0.000000 32 H 6.482915 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996782 4.958448 0.000000 35 H 2.825997 7.126517 4.790454 3.490805 0.000000 36 H 7.857976 8.771352 8.579808 5.241492 5.210261 37 H 9.129014 8.364740 9.264239 5.641420 6.806723 38 H 11.025345 9.093939 10.880855 7.025202 8.932634 39 H 9.443153 7.358115 9.480543 5.016914 8.082124 40 H 7.133644 6.456112 7.577585 2.763066 5.631878 41 H 3.363282 5.287768 4.219821 3.180647 4.520113 42 H 3.383830 7.994968 4.832737 6.932982 6.050653 43 H 2.132291 8.009923 4.112035 6.554897 4.560617 44 H 2.795296 5.157565 2.687365 3.642223 2.566854 45 H 4.096924 4.596026 3.788592 2.556650 3.026846 46 H 4.243598 7.405496 6.247078 2.661311 3.059937 47 H 4.431356 8.590074 6.841744 3.892250 2.515896 48 H 3.072637 7.889599 5.747136 3.761493 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.708961 2.456763 0.000000 39 H 6.282177 4.950988 4.296781 0.000000 40 H 4.743679 4.291548 4.950568 2.471003 0.000000 41 H 8.225205 8.821410 10.108572 7.363638 5.465939 42 H 11.090129 12.235522 13.915587 11.593445 9.509821 43 H 9.718466 11.143392 13.114925 11.547339 9.242536 44 H 6.059238 7.091770 9.038684 8.290390 6.109044 45 H 4.860839 5.513389 7.322364 6.659594 4.598540 46 H 5.801923 6.886828 8.469245 6.397694 4.060245 47 H 5.352708 6.962138 8.867004 7.550165 5.159848 48 H 6.692483 8.111265 9.929693 8.104808 5.718800 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472546 5.967111 4.508130 0.000000 45 H 4.571884 7.185462 6.066500 1.770685 0.000000 46 H 3.490948 6.390432 6.053673 4.763560 4.408178 47 H 4.893992 6.873574 5.987123 4.914544 4.827096 48 H 3.557212 5.135109 4.549711 4.420180 4.743267 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302367 0.0724397 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781441597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000021 0.000017 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2275 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 0.000000270 -0.000000034 2 9 0.000000413 0.000000650 0.000000314 3 9 0.000000266 0.000000578 -0.000000029 4 8 0.000000126 -0.000000070 0.000000088 5 7 0.000000075 0.000000286 0.000000108 6 7 0.000000587 -0.000000264 0.000000599 7 7 0.000000478 -0.000000005 0.000000764 8 7 -0.000000326 0.000000008 -0.000000257 9 7 -0.000000666 -0.000001341 -0.000000882 10 6 0.000000392 -0.000000631 0.000000340 11 6 0.000000433 -0.000000130 0.000000811 12 6 0.000000163 -0.000000395 0.000000164 13 6 -0.000000086 0.000000717 0.000000027 14 6 0.000000035 0.000000263 0.000000101 15 6 -0.000000171 0.000000671 -0.000000107 16 6 0.000000125 0.000000059 -0.000000069 17 6 -0.000000238 -0.000000058 -0.000000327 18 6 -0.000000062 -0.000000261 -0.000000188 19 6 -0.000000040 -0.000001499 -0.000000252 20 6 -0.000000234 -0.000000481 -0.000000264 21 6 -0.000000276 -0.000000703 -0.000000503 22 6 -0.000000288 -0.000000960 -0.000000503 23 6 -0.000000543 -0.000000897 -0.000000545 24 6 -0.000000442 -0.000000707 -0.000000656 25 6 -0.000000237 -0.000000553 -0.000000421 26 6 0.000000024 0.000000469 0.000000246 27 6 0.000000293 0.000000387 -0.000000029 28 6 -0.000000218 0.000000703 0.000000585 29 6 0.000000286 0.000000907 0.000000129 30 6 0.000000394 0.000000850 0.000000346 31 6 0.000000026 0.000000775 0.000000524 32 1 0.000000428 -0.000000517 0.000000459 33 1 0.000000447 0.000000328 0.000000636 34 1 -0.000000006 -0.000000137 -0.000000088 35 1 -0.000000045 0.000000568 0.000000055 36 1 -0.000000123 -0.000000185 -0.000000211 37 1 -0.000000208 -0.000000659 -0.000000242 38 1 -0.000000316 -0.000001109 -0.000000395 39 1 -0.000000362 -0.000000845 -0.000000579 40 1 -0.000000288 -0.000000365 -0.000000410 41 1 -0.000000022 0.000000319 -0.000000024 42 1 0.000000213 0.000001018 0.000000416 43 1 0.000000308 0.000001053 0.000000495 44 1 0.000000263 0.000000300 0.000000344 45 1 0.000000229 0.000000009 0.000000324 46 1 -0.000000263 0.000000377 -0.000000340 47 1 -0.000000274 0.000000556 -0.000000318 48 1 -0.000000137 0.000000652 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000082 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 161 DE= -5.46D-12 DEPred=-4.81D-11 R= 1.14D-01 Trust test= 1.14D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00284 0.00355 0.00391 0.00634 0.00829 Eigenvalues --- 0.00909 0.01074 0.01258 0.01666 0.01730 Eigenvalues --- 0.01836 0.01972 0.02040 0.02120 0.02137 Eigenvalues --- 0.02178 0.02191 0.02212 0.02229 0.02232 Eigenvalues --- 0.02238 0.02253 0.02263 0.02268 0.02281 Eigenvalues --- 0.02294 0.02310 0.02347 0.02389 0.02461 Eigenvalues --- 0.02524 0.03088 0.03348 0.03426 0.04433 Eigenvalues --- 0.04931 0.05091 0.05190 0.05554 0.05593 Eigenvalues --- 0.05622 0.06124 0.06663 0.07058 0.07312 Eigenvalues --- 0.07525 0.08478 0.08674 0.09605 0.12588 Eigenvalues --- 0.14998 0.15706 0.15868 0.15926 0.15976 Eigenvalues --- 0.15997 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16050 0.16132 0.16264 0.17461 0.18163 Eigenvalues --- 0.19168 0.19335 0.21370 0.21967 0.22272 Eigenvalues --- 0.22869 0.22976 0.23435 0.23612 0.23858 Eigenvalues --- 0.24093 0.24220 0.24775 0.24918 0.25028 Eigenvalues --- 0.25069 0.25133 0.25767 0.26159 0.26771 Eigenvalues --- 0.28246 0.29317 0.29619 0.30165 0.31010 Eigenvalues --- 0.33105 0.33751 0.34358 0.34536 0.34711 Eigenvalues --- 0.34735 0.34977 0.35129 0.35472 0.35511 Eigenvalues --- 0.35538 0.35577 0.35597 0.35640 0.35653 Eigenvalues --- 0.35998 0.36081 0.36256 0.36525 0.37434 Eigenvalues --- 0.38655 0.40681 0.40869 0.42760 0.43218 Eigenvalues --- 0.43543 0.44142 0.45996 0.46161 0.46700 Eigenvalues --- 0.47296 0.47434 0.47805 0.47908 0.48229 Eigenvalues --- 0.48581 0.49482 0.50766 0.51978 0.52253 Eigenvalues --- 0.52667 0.53950 0.54589 0.57355 0.60957 Eigenvalues --- 0.66811 0.67386 1.30169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.29795719D-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= 2.83724136D-03 Quartic linear search produced a step of -0.43790. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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2.64204 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 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2.09511 0.00000 0.00000 -0.00000 0.00000 2.09511 A59 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 0.00000 2.08341 A65 2.09256 0.00000 -0.00000 0.00000 -0.00000 2.09255 A66 2.10553 0.00000 -0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07446 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 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0.01423 0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 -0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.860518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927026 6.670895 2 9 0 -1.997765 10.815083 2.821738 3 9 0 2.359748 9.388048 -0.061910 4 8 0 1.085625 8.421250 4.461237 5 7 0 1.126764 11.192987 5.092114 6 7 0 2.133646 10.914664 5.950916 7 7 0 2.715839 12.606077 4.574921 8 7 0 -0.490483 7.381935 6.489617 9 7 0 3.766033 4.254064 11.994195 10 6 0 3.058689 11.785222 5.601548 11 6 0 1.495606 12.200610 4.282497 12 6 0 -0.102823 10.428004 5.112365 13 6 0 -0.055578 9.191732 4.175584 14 6 0 -1.349483 8.336413 4.371340 15 6 0 -1.363210 7.113826 3.443058 16 6 0 -1.475574 7.878475 5.801366 17 6 0 -2.192669 7.231322 8.033139 18 6 0 -0.873232 7.015051 7.765430 19 6 0 2.984006 4.723196 11.281801 20 6 0 0.122017 6.432876 8.683168 21 6 0 -0.114132 6.374141 10.060771 22 6 0 0.817856 5.812404 10.915235 23 6 0 2.013701 5.303861 10.399533 24 6 0 2.264828 5.364872 9.026409 25 6 0 1.323768 5.925780 8.179826 26 6 0 0.065310 9.651162 2.725978 27 6 0 1.174698 9.300942 1.960740 28 6 0 1.276530 9.742012 0.653131 29 6 0 0.310460 10.530601 0.055136 30 6 0 -0.801528 10.887476 0.807229 31 6 0 -0.900511 10.445487 2.112999 32 1 0 4.012309 11.835292 6.108054 33 1 0 0.851255 12.602820 3.514190 34 1 0 0.925569 7.985659 5.320495 35 1 0 -2.207851 8.969386 4.137410 36 1 0 -2.742825 7.006220 8.933928 37 1 0 -1.027302 6.785546 10.475287 38 1 0 0.628434 5.772839 11.981488 39 1 0 3.192700 4.971038 8.628283 40 1 0 1.513346 5.968185 7.114570 41 1 0 1.952445 8.686520 2.392895 42 1 0 0.429441 10.854607 -0.971503 43 1 0 -1.592433 11.502710 0.395388 44 1 0 -0.928575 11.082716 4.834553 45 1 0 -0.245234 10.104499 6.142781 46 1 0 -0.478081 6.499647 3.616353 47 1 0 -2.251503 6.506127 3.627332 48 1 0 -1.372640 7.422594 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476883 3.880735 5.598393 2.842925 0.000000 6 N 5.963093 5.183650 6.207717 3.087815 1.352338 7 N 7.660936 5.338481 5.655326 4.492583 2.188486 8 N 2.551573 5.245164 7.420970 2.771031 4.369510 9 N 9.342945 12.665004 13.178964 9.016401 10.136722 10 C 7.242465 5.851174 6.189484 4.063201 2.083890 11 C 6.630849 4.032015 5.247010 3.805731 1.344183 12 C 4.116093 2.997935 5.823992 2.421453 1.448272 13 C 4.044520 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848549 15 C 3.699067 3.806311 5.596186 2.956829 5.055582 16 C 1.735330 4.215986 7.167043 2.941137 4.273312 17 C 1.718774 6.327720 9.534452 4.992156 5.946685 18 C 2.540405 6.336001 8.794914 4.090501 5.348060 19 C 8.188603 11.554298 12.281299 7.987462 9.144385 20 C 3.985330 7.619290 9.498255 4.765172 6.046804 21 C 4.700655 8.699060 10.847690 6.081517 7.031974 22 C 6.073186 9.922662 11.647333 6.966482 7.934409 23 C 6.759168 10.192566 11.235751 6.770731 7.977290 24 C 6.291673 9.293678 9.939441 5.618965 7.123257 25 C 4.977410 7.977906 8.999264 4.484639 6.108703 26 C 5.271426 2.370688 3.620220 2.358994 3.017036 27 C 6.426981 3.619180 2.345856 2.652222 3.658912 28 C 7.589226 4.071283 1.345338 4.035162 4.672507 29 C 7.832708 3.614266 2.349193 4.946107 5.145508 30 C 6.919361 2.344028 3.605184 4.795351 4.708703 31 C 5.605979 1.357526 4.059273 3.681915 3.680180 32 H 8.027173 6.925438 6.840205 4.788859 3.125869 33 H 6.817620 3.434008 5.039722 4.293874 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221737 35 H 2.845340 2.276340 6.218723 3.354444 4.120136 36 H 2.454349 7.240264 10.612937 6.055105 6.874756 37 H 4.424471 8.703779 11.370032 6.580940 7.283137 38 H 6.770439 10.780639 12.692936 7.986068 8.780081 39 H 7.115398 9.737030 9.783825 5.805859 7.448841 40 H 4.918647 7.365374 7.994605 3.638770 5.615900 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112954 43 H 7.354134 2.554271 4.505625 5.761816 5.435917 44 H 4.186257 2.294825 6.136800 3.358536 2.074347 45 H 3.532759 3.821730 6.767379 2.726188 2.042324 46 H 4.196426 4.643688 5.470443 2.617549 5.175020 47 H 3.436266 4.390953 6.571119 3.936943 5.960280 48 H 4.593235 3.475720 4.882345 3.362097 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421699 0.000000 9 N 9.140542 11.220725 7.629016 0.000000 10 C 1.317434 1.358423 5.724877 9.903769 0.000000 11 C 2.200994 1.318668 5.659996 11.303660 2.087024 12 C 2.437580 3.602458 3.365358 10.022234 3.475125 13 C 3.303483 4.415651 2.969723 10.005797 4.296303 14 C 4.612442 5.899010 2.477096 10.046990 5.730591 15 C 5.741404 6.934304 3.180418 10.373492 6.784851 16 C 4.718822 6.436019 1.300248 8.886052 5.988501 17 C 6.051419 8.058581 2.302734 7.749849 7.363926 18 C 5.247929 7.370234 1.381593 6.857718 6.549574 19 C 8.214361 10.353452 6.488913 1.157220 9.063281 20 C 5.621234 7.855827 2.467293 5.384141 6.838716 21 C 6.523785 8.771563 3.729669 4.825820 7.696185 22 C 7.239394 9.484510 4.874554 3.504900 8.302479 23 C 7.161403 9.367042 5.086922 2.591465 8.131464 24 C 6.346342 8.512004 4.253892 3.506460 7.319890 25 C 5.523849 7.717485 2.875535 4.827909 6.632536 26 C 4.034188 4.378974 4.429817 11.345655 4.667272 27 C 4.409669 4.486979 5.192894 11.526328 4.793386 28 C 5.493294 5.065068 6.538873 12.842700 5.642484 29 C 6.183181 5.524664 7.208200 13.923974 6.315815 30 C 5.922288 5.433319 6.683943 13.784519 6.220346 31 C 4.914860 4.879262 5.358009 12.559793 5.444275 32 H 2.098004 2.150684 6.344534 9.601163 1.080948 33 H 3.229866 2.145189 6.157196 12.251863 3.146155 34 H 3.230472 5.010910 1.933011 8.156673 4.366448 35 H 5.091317 6.136747 3.316961 10.938493 6.148908 36 H 6.924902 8.953008 3.344976 7.700963 8.221993 37 H 6.892833 9.094174 4.065639 5.629525 8.089834 38 H 8.066711 10.291144 5.831108 3.485881 9.097172 39 H 6.604284 8.657422 4.894093 3.488858 7.457358 40 H 5.119230 7.208150 2.530728 5.641237 6.206065 41 H 4.202019 4.550487 4.944994 10.729433 4.595778 42 H 7.129362 6.249646 8.280943 14.926800 7.140307 43 H 6.715159 6.103042 7.438731 14.689737 6.986905 44 H 3.263695 3.958509 4.077615 10.951270 4.120687 45 H 2.520367 4.181391 2.755503 9.195483 3.746154 46 H 5.635927 6.957619 3.005700 9.656262 6.662360 47 H 6.638055 7.923498 3.472882 10.549262 7.743676 48 H 6.092846 6.951969 4.187340 11.338524 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386878 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895155 3.919048 2.562067 1.535127 0.000000 16 C 5.460378 2.976452 2.526698 1.506845 2.481720 17 C 7.236333 4.808030 4.826085 3.916754 4.665904 18 C 6.680736 4.390960 4.277089 3.673235 4.351176 19 C 10.349749 8.951831 8.927777 8.921263 9.276815 20 C 7.383725 5.363043 5.287829 4.937674 5.488930 21 C 8.362263 6.396925 6.525157 6.143796 6.775062 22 C 9.233728 7.471594 7.589838 7.341018 7.892033 23 C 9.233184 7.660983 7.624631 7.539661 7.941791 24 C 8.356059 6.823549 6.599974 6.600225 6.884426 25 C 7.388653 5.631563 5.348177 5.240419 5.573893 26 C 3.311824 2.515273 1.525467 2.537207 2.998824 27 C 3.728486 3.582607 2.535950 3.621160 3.663567 28 C 4.389190 4.717835 3.805916 4.764108 4.653953 29 C 4.697242 5.075126 4.347948 5.118543 5.094461 30 C 4.367909 4.385601 3.844191 4.417132 4.637187 31 C 3.678119 3.103677 2.557356 3.122479 3.617058 32 H 3.130481 4.461632 5.222122 6.633788 7.634831 33 H 1.080397 2.862561 3.591004 4.876492 5.919287 34 H 4.378149 2.658187 1.930825 2.489937 3.085997 35 H 4.917057 2.740301 2.164064 1.091867 2.153751 36 H 8.159766 5.769103 5.885541 4.952577 5.662559 37 H 8.604570 6.548518 6.813239 6.306120 7.047897 38 H 10.066911 8.330075 8.549201 8.270334 8.869594 39 H 8.604225 7.280152 6.942053 7.076633 7.227338 40 H 6.845733 5.148865 4.635776 4.618398 4.802819 41 H 4.015983 3.827846 2.732284 3.865171 3.817037 42 H 5.527472 6.121989 5.430737 6.168617 6.057672 43 H 5.013249 5.061997 4.689609 5.088483 5.348190 44 H 2.726005 1.089814 2.184532 2.816720 4.228150 45 H 3.299221 1.089354 2.176918 2.735598 4.181208 46 H 6.069609 4.220291 2.781829 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883317 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295909 6.771166 27 C 4.878296 7.245449 6.566105 10.540946 7.384103 28 C 6.127901 8.532493 7.914707 11.877399 8.761551 29 C 6.575930 8.988851 8.556217 12.919435 9.553523 30 C 5.869398 8.216843 7.963502 12.729700 9.095427 31 C 4.530376 6.859198 6.612005 11.484817 7.766192 32 H 6.772542 7.962679 7.060462 8.854771 7.138045 33 H 5.741493 7.651103 7.229803 11.268224 8.081975 34 H 2.451166 4.201294 3.186765 7.100562 3.790039 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820889 2.742423 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644700 2.672083 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782506 4.021671 2.686131 4.591149 2.147611 41 H 4.901217 7.149261 6.296220 9.786966 6.927980 42 H 7.639254 10.054215 9.631881 13.937843 10.623506 43 H 6.509481 8.771561 8.658744 13.616887 9.865590 44 H 3.391328 5.163539 5.013881 9.865029 6.126712 45 H 2.566220 3.952355 3.545710 8.111470 4.479872 46 H 2.769556 4.794075 4.199598 8.596564 5.102665 47 H 2.685485 4.465479 4.391183 9.443531 5.585735 48 H 3.436835 5.699230 5.407529 10.257507 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035562 9.075590 9.032093 7.931305 6.723589 27 C 8.708488 9.616664 9.375170 8.161171 7.077498 28 C 10.088617 10.998317 10.734661 9.499888 8.439016 29 C 10.842932 11.851607 11.714367 10.535087 9.393708 30 C 10.318466 11.425872 11.450526 10.366128 9.137313 31 C 8.964448 10.094435 10.178192 9.144795 7.885529 32 H 7.904154 8.341984 8.066648 7.310049 6.814897 33 H 9.087691 10.044219 10.101190 9.207097 8.159307 34 H 5.113529 6.002979 5.845741 4.732435 3.546468 35 H 6.797438 8.066000 8.394746 7.543189 6.170656 36 H 2.929048 4.246084 5.260281 5.270594 4.274716 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271285 9.065215 8.692087 7.425257 6.442475 42 H 11.919778 12.917787 12.752299 11.552666 10.432640 43 H 11.041161 12.200667 12.309056 11.271471 10.010188 44 H 7.081480 8.234131 8.545242 7.775811 6.546594 45 H 5.411414 6.506041 6.802121 6.089318 4.906426 46 H 6.455907 7.444826 7.324644 6.170897 4.939764 47 H 6.780480 7.938246 8.093214 7.130901 5.817609 48 H 7.837398 8.942068 8.944583 7.837198 6.554268 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638055 5.628071 6.451549 7.214133 7.222889 33 H 3.154563 3.663362 4.068259 4.068366 3.605791 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092299 36 H 7.308897 8.320943 9.602675 10.028796 9.212817 37 H 8.334107 9.147324 10.512995 11.153232 10.504672 38 H 10.051018 10.637731 12.021066 12.844271 12.372080 39 H 8.156061 8.202227 9.488780 10.616727 10.589002 40 H 5.909388 6.146862 7.486524 8.491065 8.327101 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735551 3.982120 4.913681 4.968185 4.034054 45 H 3.460707 4.489029 5.708188 6.127787 5.421312 46 H 3.319652 3.649656 4.729934 5.436235 5.220042 47 H 4.008904 4.725186 5.635942 5.959919 5.408477 48 H 2.672602 3.194835 3.928993 4.239613 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482887 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996787 4.958471 0.000000 35 H 2.825995 7.126517 4.790446 3.490807 0.000000 36 H 7.857973 8.771393 8.579796 5.241499 5.210259 37 H 9.129025 8.364827 9.264260 5.641441 6.806727 38 H 11.025353 9.094019 10.880875 7.025218 8.932636 39 H 9.443140 7.358076 9.480527 5.016899 8.082120 40 H 7.133628 6.456069 7.577564 2.763039 5.631873 41 H 3.363282 5.287741 4.219872 3.180648 4.520111 42 H 3.383830 7.994924 4.832764 6.932983 6.050649 43 H 2.132291 8.009888 4.112029 6.554897 4.560614 44 H 2.795300 5.157568 2.687353 3.642219 2.566850 45 H 4.096926 4.596033 3.788586 2.556642 3.026856 46 H 4.243604 7.405490 6.247102 2.661309 3.059937 47 H 4.431359 8.590071 6.841752 3.892250 2.515896 48 H 3.072643 7.889584 5.747154 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316787 0.000000 38 H 4.708953 2.456763 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743687 4.291549 4.950568 2.471003 0.000000 41 H 8.225209 8.821431 10.108593 7.363633 5.465928 42 H 11.090127 12.235536 13.915601 11.593441 9.509813 43 H 9.718461 11.143400 13.114931 11.547329 9.242524 44 H 6.059224 7.091777 9.038682 8.290350 6.109000 45 H 4.860843 5.513410 7.322368 6.659544 4.598486 46 H 5.801920 6.886824 8.469245 6.397712 4.060265 47 H 5.352704 6.962128 8.866999 7.550189 5.159874 48 H 6.692481 8.111263 9.929694 8.104820 5.718813 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472552 5.967120 4.508136 0.000000 45 H 4.571881 7.185463 6.066504 1.770685 0.000000 46 H 3.490948 6.390438 6.053680 4.763557 4.408175 47 H 4.893989 6.873575 5.987127 4.914539 4.827099 48 H 3.557206 5.135111 4.549718 4.420181 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781557105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000011 -0.000007 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2410 2232. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000204 -0.000000072 2 9 0.000000257 0.000000706 0.000000385 3 9 0.000000094 0.000000636 0.000000113 4 8 -0.000000026 0.000000003 0.000000011 5 7 0.000000281 -0.000000105 0.000000465 6 7 0.000000251 -0.000000191 0.000000377 7 7 0.000000679 -0.000000137 0.000000679 8 7 -0.000000162 -0.000000077 -0.000000183 9 7 -0.000000412 -0.000001507 -0.000000649 10 6 0.000000374 -0.000000384 0.000000459 11 6 0.000000349 -0.000000016 0.000000619 12 6 0.000000242 0.000000075 0.000000308 13 6 0.000000083 0.000000352 0.000000101 14 6 -0.000000041 0.000000329 -0.000000036 15 6 -0.000000176 0.000000558 -0.000000203 16 6 -0.000000034 0.000000172 -0.000000093 17 6 -0.000000142 -0.000000073 -0.000000194 18 6 -0.000000191 -0.000000217 -0.000000257 19 6 -0.000000681 -0.000001102 -0.000000848 20 6 -0.000000228 -0.000000481 -0.000000366 21 6 -0.000000226 -0.000000725 -0.000000287 22 6 -0.000000082 -0.000001009 -0.000000495 23 6 -0.000000332 -0.000001019 -0.000000451 24 6 -0.000000418 -0.000000823 -0.000000344 25 6 -0.000000219 -0.000000574 -0.000000405 26 6 0.000000105 0.000000472 0.000000213 27 6 0.000000087 0.000000452 0.000000123 28 6 0.000000089 0.000000671 0.000000208 29 6 0.000000207 0.000000881 0.000000307 30 6 0.000000278 0.000000872 0.000000388 31 6 0.000000249 0.000000675 0.000000311 32 1 0.000000386 -0.000000526 0.000000507 33 1 0.000000461 0.000000265 0.000000586 34 1 -0.000000051 -0.000000037 -0.000000106 35 1 0.000000033 0.000000531 0.000000079 36 1 -0.000000160 -0.000000187 -0.000000223 37 1 -0.000000199 -0.000000605 -0.000000266 38 1 -0.000000303 -0.000001048 -0.000000478 39 1 -0.000000450 -0.000000862 -0.000000597 40 1 -0.000000321 -0.000000422 -0.000000431 41 1 0.000000011 0.000000301 0.000000015 42 1 0.000000242 0.000001018 0.000000382 43 1 0.000000328 0.000001040 0.000000488 44 1 0.000000303 0.000000231 0.000000407 45 1 0.000000215 -0.000000003 0.000000256 46 1 -0.000000262 0.000000393 -0.000000322 47 1 -0.000000261 0.000000598 -0.000000312 48 1 -0.000000147 0.000000691 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000043 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 162 DE= -9.09D-12 DEPred=-3.86D-11 R= 2.36D-01 Trust test= 2.36D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00246 0.00286 0.00384 0.00640 0.00827 Eigenvalues --- 0.00909 0.01088 0.01262 0.01665 0.01729 Eigenvalues --- 0.01836 0.01971 0.02034 0.02120 0.02137 Eigenvalues --- 0.02178 0.02191 0.02212 0.02229 0.02233 Eigenvalues --- 0.02239 0.02253 0.02263 0.02267 0.02281 Eigenvalues --- 0.02295 0.02310 0.02346 0.02383 0.02459 Eigenvalues --- 0.02523 0.03087 0.03348 0.03429 0.04440 Eigenvalues --- 0.04934 0.05071 0.05191 0.05555 0.05594 Eigenvalues --- 0.05623 0.06125 0.06664 0.07048 0.07312 Eigenvalues --- 0.07569 0.08478 0.08672 0.09614 0.12589 Eigenvalues --- 0.14999 0.15710 0.15868 0.15932 0.15976 Eigenvalues --- 0.15996 0.16002 0.16003 0.16010 0.16019 Eigenvalues --- 0.16050 0.16137 0.16301 0.17461 0.18159 Eigenvalues --- 0.19165 0.19372 0.21433 0.21967 0.22292 Eigenvalues --- 0.22879 0.22973 0.23497 0.23619 0.23851 Eigenvalues --- 0.24096 0.24245 0.24777 0.24924 0.25037 Eigenvalues --- 0.25064 0.25134 0.25767 0.26158 0.26785 Eigenvalues --- 0.28291 0.29318 0.29618 0.30166 0.31033 Eigenvalues --- 0.33104 0.33750 0.34363 0.34539 0.34711 Eigenvalues --- 0.34736 0.34978 0.35130 0.35475 0.35512 Eigenvalues --- 0.35537 0.35577 0.35597 0.35642 0.35655 Eigenvalues --- 0.36000 0.36087 0.36258 0.36532 0.37440 Eigenvalues --- 0.38644 0.40663 0.40856 0.42756 0.43182 Eigenvalues --- 0.43549 0.44192 0.45996 0.46160 0.46736 Eigenvalues --- 0.47298 0.47484 0.47810 0.47909 0.48224 Eigenvalues --- 0.48583 0.49490 0.50766 0.51975 0.52286 Eigenvalues --- 0.52719 0.53955 0.54651 0.57623 0.61093 Eigenvalues --- 0.67296 0.67517 1.30217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.80607629D-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: 0.75087 0.24913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 -0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 -0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26184 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 -0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 -0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 -0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 -0.00000 0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15915 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07763 0.00000 0.00000 0.00000 0.00000 2.07763 A54 2.08984 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.386154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927031 6.670897 2 9 0 -1.997767 10.815079 2.821734 3 9 0 2.359753 9.388050 -0.061905 4 8 0 1.085624 8.421254 4.461241 5 7 0 1.126759 11.192991 5.092114 6 7 0 2.133638 10.914673 5.950922 7 7 0 2.715837 12.606078 4.574920 8 7 0 -0.490483 7.381935 6.489617 9 7 0 3.766033 4.254055 11.994189 10 6 0 3.058681 11.785229 5.601553 11 6 0 1.495605 12.200609 4.282493 12 6 0 -0.102827 10.428007 5.112364 13 6 0 -0.055579 9.191734 4.175585 14 6 0 -1.349483 8.336413 4.371340 15 6 0 -1.363207 7.113825 3.443059 16 6 0 -1.475574 7.878475 5.801367 17 6 0 -2.192668 7.231327 8.033142 18 6 0 -0.873231 7.015053 7.765431 19 6 0 2.984006 4.723189 11.281796 20 6 0 0.122018 6.432876 8.683167 21 6 0 -0.114126 6.374149 10.060772 22 6 0 0.817863 5.812410 10.915235 23 6 0 2.013701 5.303856 10.399530 24 6 0 2.264823 5.364859 9.026405 25 6 0 1.323763 5.925769 8.179823 26 6 0 0.065311 9.651162 2.725978 27 6 0 1.174701 9.300944 1.960742 28 6 0 1.276534 9.742013 0.653134 29 6 0 0.310463 10.530599 0.055136 30 6 0 -0.801527 10.887472 0.807227 31 6 0 -0.900512 10.445484 2.112997 32 1 0 4.012300 11.835302 6.108064 33 1 0 0.851257 12.602814 3.514180 34 1 0 0.925568 7.985662 5.320498 35 1 0 -2.207851 8.969384 4.137409 36 1 0 -2.742822 7.006227 8.933931 37 1 0 -1.027291 6.785563 10.475289 38 1 0 0.628445 5.772852 11.981489 39 1 0 3.192690 4.971016 8.628276 40 1 0 1.513337 5.968168 7.114566 41 1 0 1.952448 8.686524 2.392900 42 1 0 0.429445 10.854605 -0.971503 43 1 0 -1.592433 11.502705 0.395384 44 1 0 -0.928579 11.082718 4.834549 45 1 0 -0.245240 10.104504 6.142780 46 1 0 -0.478077 6.499648 3.616356 47 1 0 -2.251500 6.506125 3.627333 48 1 0 -1.372637 7.422592 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650602 4.233874 4.797598 0.000000 5 N 5.476879 3.880736 5.598392 2.842925 0.000000 6 N 5.963085 5.183652 6.207721 3.087818 1.352337 7 N 7.660932 5.338483 5.655320 4.492580 2.188486 8 N 2.551573 5.245165 7.420969 2.771030 4.369512 9 N 9.342945 12.665006 13.178958 9.016399 10.136727 10 C 7.242459 5.851176 6.189485 4.063201 2.083890 11 C 6.630845 4.032017 5.247002 3.805727 1.344183 12 C 4.116089 2.997935 5.823991 2.421453 1.448272 13 C 4.044518 2.870585 4.881465 1.406266 2.498595 14 C 2.846560 2.994218 5.875205 2.438242 3.848549 15 C 3.699070 3.806309 5.596187 2.956829 5.055582 16 C 1.735330 4.215986 7.167043 2.941136 4.273311 17 C 1.718774 6.327720 9.534452 4.992154 5.946681 18 C 2.540405 6.336002 8.794913 4.090500 5.348060 19 C 8.188603 11.554300 12.281293 7.987459 9.144390 20 C 3.985330 7.619291 9.498253 4.765171 6.046806 21 C 4.700656 8.699059 10.847685 6.081512 7.031969 22 C 6.073186 9.922662 11.647327 6.966477 7.934406 23 C 6.759168 10.192568 11.235747 6.770729 7.977295 24 C 6.291672 9.293682 9.939439 5.618966 7.123268 25 C 4.977409 7.977909 8.999263 4.484641 6.108713 26 C 5.271426 2.370688 3.620220 2.358993 3.017036 27 C 6.426980 3.619180 2.345856 2.652222 3.658911 28 C 7.589227 4.071283 1.345338 4.035162 4.672506 29 C 7.832708 3.614266 2.349193 4.946107 5.145508 30 C 6.919362 2.344028 3.605184 4.795351 4.708703 31 C 5.605979 1.357526 4.059273 3.681915 3.680181 32 H 8.027165 6.925440 6.840209 4.788860 3.125869 33 H 6.817618 3.434009 5.039708 4.293867 2.133864 34 H 4.129594 4.774444 5.744027 0.976566 3.221738 35 H 2.845341 2.276340 6.218724 3.354444 4.120135 36 H 2.454349 7.240264 10.612937 6.055102 6.874752 37 H 4.424473 8.703777 11.370025 6.580933 7.283126 38 H 6.770440 10.780638 12.692928 7.986061 8.780074 39 H 7.115397 9.737035 9.783824 5.805863 7.448857 40 H 4.918645 7.365379 7.994608 3.638778 5.615917 41 H 6.570625 4.507643 2.585363 2.258270 3.774903 42 H 8.864410 4.503506 2.589255 5.988862 6.112954 43 H 7.354134 2.554271 4.505625 5.761816 5.435918 44 H 4.186254 2.294824 6.136798 3.358536 2.074347 45 H 3.532754 3.821730 6.767379 2.726189 2.042323 46 H 4.196429 4.643687 5.470444 2.617549 5.175020 47 H 3.436271 4.390952 6.571121 3.936943 5.960280 48 H 4.593238 3.475718 4.882346 3.362098 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433558 6.421700 0.000000 9 N 9.140548 11.220729 7.629015 0.000000 10 C 1.317434 1.358423 5.724878 9.903773 0.000000 11 C 2.200994 1.318668 5.659996 11.303664 2.087024 12 C 2.437580 3.602458 3.365361 10.022239 3.475125 13 C 3.303485 4.415650 2.969723 10.005796 4.296303 14 C 4.612443 5.899009 2.477096 10.046988 5.730591 15 C 5.741406 6.934302 3.180416 10.373486 6.784852 16 C 4.718821 6.436018 1.300248 8.886052 5.988499 17 C 6.051413 8.058577 2.302734 7.749849 7.363920 18 C 5.247927 7.370233 1.381593 6.857717 6.549571 19 C 8.214366 10.353456 6.488912 1.157220 9.063285 20 C 5.621235 7.855827 2.467293 5.384141 6.838715 21 C 6.523776 8.771556 3.729668 4.825820 7.696176 22 C 7.239389 9.484504 4.874553 3.504900 8.302472 23 C 7.161407 9.367044 5.086921 2.591465 8.131467 24 C 6.346356 8.512014 4.253892 3.506460 7.319903 25 C 5.523862 7.717495 2.875535 4.827909 6.632548 26 C 4.034191 4.378973 4.429816 11.345653 4.667274 27 C 4.409673 4.486974 5.192893 11.526324 4.793387 28 C 5.493298 5.065064 6.538873 12.842696 5.642485 29 C 6.183185 5.524661 7.208200 13.923971 6.315817 30 C 5.922291 5.433319 6.683943 13.784518 6.220349 31 C 4.914862 4.879263 5.358009 12.559793 5.444277 32 H 2.098004 2.150684 6.344534 9.601168 1.080948 33 H 3.229866 2.145189 6.157197 12.251867 3.146155 34 H 3.230476 5.010908 1.933010 8.156671 4.366449 35 H 5.091317 6.136747 3.316962 10.938493 6.148908 36 H 6.924894 8.953003 3.344975 7.700963 8.221986 37 H 6.892816 9.094161 4.065637 5.629525 8.089817 38 H 8.066700 10.291134 5.831107 3.485881 9.097159 39 H 6.604307 8.657439 4.894093 3.488858 7.457379 40 H 5.119253 7.208166 2.530729 5.641236 6.206086 41 H 4.202024 4.550481 4.944993 10.729428 4.595779 42 H 7.129365 6.249644 8.280943 14.926796 7.140309 43 H 6.715161 6.103044 7.438731 14.689737 6.986908 44 H 3.263694 3.958510 4.077619 10.951277 4.120687 45 H 2.520365 4.181392 2.755507 9.195491 3.746153 46 H 5.635930 6.957616 3.005697 9.656254 6.662360 47 H 6.638057 7.923496 3.472880 10.549256 7.743676 48 H 6.092849 6.951967 4.187338 11.338519 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386876 1.551824 0.000000 14 C 4.799419 2.545198 1.563355 0.000000 15 C 5.895152 3.919048 2.562067 1.535127 0.000000 16 C 5.460377 2.976452 2.526697 1.506845 2.481720 17 C 7.236331 4.808028 4.826084 3.916754 4.665905 18 C 6.680735 4.390961 4.277088 3.673235 4.351175 19 C 10.349753 8.951836 8.927777 8.921261 9.276810 20 C 7.383727 5.363046 5.287829 4.937674 5.488927 21 C 8.362259 6.396923 6.525154 6.143795 6.775061 22 C 9.233725 7.471593 7.589836 7.341017 7.892031 23 C 9.233188 7.660987 7.624631 7.539660 7.941787 24 C 8.356068 6.823558 6.599977 6.600225 6.884420 25 C 7.388662 5.631572 5.348180 5.240418 5.573887 26 C 3.311821 2.515272 1.525467 2.537207 2.998824 27 C 3.728480 3.582606 2.535950 3.621160 3.663567 28 C 4.389184 4.717835 3.805916 4.764109 4.653954 29 C 4.697238 5.075125 4.347948 5.118544 5.094461 30 C 4.367907 4.385601 3.844191 4.417133 4.637187 31 C 3.678118 3.103677 2.557356 3.122478 3.617057 32 H 3.130481 4.461632 5.222123 6.633788 7.634832 33 H 1.080397 2.862561 3.590999 4.876490 5.919283 34 H 4.378147 2.658188 1.930825 2.489936 3.085996 35 H 4.917057 2.740300 2.164064 1.091867 2.153751 36 H 8.159764 5.769101 5.885539 4.952578 5.662561 37 H 8.604560 6.548511 6.813234 6.306119 7.047898 38 H 10.066904 8.330072 8.549197 8.270333 8.869593 39 H 8.604239 7.280165 6.942058 7.076632 7.227330 40 H 6.845748 5.148879 4.635783 4.618399 4.802811 41 H 4.015975 3.827846 2.732284 3.865171 3.817039 42 H 5.527467 6.121988 5.430737 6.168618 6.057672 43 H 5.013249 5.061996 4.689608 5.088483 5.348190 44 H 2.726007 1.089814 2.184532 2.816720 4.228150 45 H 3.299222 1.089354 2.176919 2.735598 4.181208 46 H 6.069606 4.220291 2.781829 2.168653 1.091192 47 H 6.848151 4.712035 3.512143 2.171897 1.091935 48 H 5.883314 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027602 2.501118 3.716852 1.398931 22 C 5.973284 4.402622 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933508 3.763055 2.452703 2.418695 25 C 4.160096 3.753836 2.486975 3.718177 1.398108 26 C 3.869723 6.254602 5.764201 10.295908 6.771166 27 C 4.878296 7.245448 6.566104 10.540942 7.384101 28 C 6.127901 8.532492 7.914706 11.877395 8.761549 29 C 6.575930 8.988851 8.556216 12.919432 9.553521 30 C 5.869398 8.216843 7.963502 12.729699 9.095427 31 C 4.530376 6.859197 6.612005 11.484817 7.766192 32 H 6.772540 7.962671 7.060459 8.854775 7.138043 33 H 5.741493 7.651102 7.229804 11.268228 8.081977 34 H 2.451165 4.201292 3.186763 7.100561 3.790037 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820888 2.742425 2.723919 4.581959 2.158009 38 H 6.859625 5.067077 4.644700 2.672083 3.401621 39 H 6.183641 5.870712 4.631879 2.673226 3.401334 40 H 3.782506 4.021669 2.686131 4.591149 2.147611 41 H 4.901217 7.149259 6.296218 9.786961 6.927977 42 H 7.639255 10.054215 9.631881 13.937839 10.623505 43 H 6.509482 8.771562 8.658745 13.616886 9.865590 44 H 3.391329 5.163538 5.013883 9.865035 6.126716 45 H 2.566220 3.952352 3.545712 8.111477 4.479877 46 H 2.769556 4.794076 4.199596 8.596557 5.102661 47 H 2.685485 4.465482 4.391183 9.443526 5.585733 48 H 3.436835 5.699231 5.407528 10.257502 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035559 9.075587 9.032092 7.931307 6.723591 27 C 8.708483 9.616659 9.375167 8.161171 7.077498 28 C 10.088612 10.998313 10.734658 9.499888 8.439016 29 C 10.842929 11.851604 11.714365 10.535087 9.393709 30 C 10.318464 11.425870 11.450526 10.366129 9.137315 31 C 8.964446 10.094433 10.178192 9.144797 7.885531 32 H 7.904143 8.341975 8.066651 7.310063 6.814910 33 H 9.087689 10.044218 10.101193 9.207105 8.159314 34 H 5.113525 6.002975 5.845740 4.732437 3.546471 35 H 6.797438 8.066000 8.394746 7.543189 6.170657 36 H 2.929051 4.246085 5.260282 5.270593 4.274715 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271280 9.065209 8.692083 7.425256 6.442475 42 H 11.919775 12.917783 12.752296 11.552666 10.432640 43 H 11.041159 12.200666 12.309056 11.271473 10.010190 44 H 7.081480 8.234133 8.545248 7.775821 6.546604 45 H 5.411413 6.506042 6.802128 6.089330 4.906438 46 H 6.455905 7.444823 7.324638 6.170889 4.939756 47 H 6.780481 7.938245 8.093209 7.130893 5.817601 48 H 7.837397 8.942066 8.944579 7.837192 6.554263 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638057 5.628074 6.451553 7.214137 7.222892 33 H 3.154556 3.663350 4.068247 4.068356 3.605785 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761199 4.036021 4.987792 5.044229 4.092300 36 H 7.308896 8.320942 9.602674 10.028796 9.212818 37 H 8.334102 9.147318 10.512990 11.153227 10.504668 38 H 10.051014 10.637725 12.021060 12.844266 12.372077 39 H 8.156064 8.202229 9.488781 10.616728 10.589005 40 H 5.909393 6.146866 7.486527 8.491068 8.327104 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735551 3.982119 4.913679 4.968183 4.034053 45 H 3.460707 4.489029 5.708188 6.127787 5.421312 46 H 3.319652 3.649656 4.729934 5.436235 5.220041 47 H 4.008904 4.725187 5.635943 5.959919 5.408477 48 H 2.672602 3.194836 3.928994 4.239613 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482890 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996789 4.958468 0.000000 35 H 2.825996 7.126517 4.790446 3.490806 0.000000 36 H 7.857973 8.771383 8.579796 5.241496 5.210260 37 H 9.129021 8.364807 9.264253 5.641433 6.806727 38 H 11.025349 9.094003 10.880870 7.025212 8.932636 39 H 9.443144 7.358101 9.480539 5.016904 8.082121 40 H 7.133633 6.456092 7.577576 2.763048 5.631874 41 H 3.363282 5.287744 4.219860 3.180648 4.520112 42 H 3.383830 7.994928 4.832754 6.932983 6.050650 43 H 2.132291 8.009891 4.112025 6.554897 4.560614 44 H 2.795299 5.157568 2.687356 3.642220 2.566850 45 H 4.096926 4.596032 3.788588 2.556644 3.026856 46 H 4.243603 7.405491 6.247096 2.661308 3.059937 47 H 4.431359 8.590072 6.841749 3.892249 2.515896 48 H 3.072642 7.889586 5.747148 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.708956 2.456763 0.000000 39 H 6.282182 4.950988 4.296781 0.000000 40 H 4.743685 4.291549 4.950568 2.471003 0.000000 41 H 8.225208 8.821424 10.108586 7.363635 5.465932 42 H 11.090127 12.235532 13.915596 11.593442 9.509816 43 H 9.718462 11.143397 13.114928 11.547332 9.242527 44 H 6.059224 7.091772 9.038681 8.290363 6.109014 45 H 4.860839 5.513402 7.322366 6.659560 4.598503 46 H 5.801922 6.886824 8.469243 6.397702 4.060255 47 H 5.352708 6.962132 8.867000 7.550178 5.159863 48 H 6.692483 8.111263 9.929692 8.104813 5.718805 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472551 5.967118 4.508135 0.000000 45 H 4.571881 7.185463 6.066503 1.770685 0.000000 46 H 3.490949 6.390438 6.053679 4.763557 4.408176 47 H 4.893991 6.873576 5.987126 4.914539 4.827099 48 H 3.557207 5.135111 4.549717 4.420181 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782531678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 0.000000212 -0.000000069 2 9 0.000000321 0.000000686 0.000000359 3 9 0.000000095 0.000000627 0.000000105 4 8 0.000000024 0.000000074 -0.000000023 5 7 0.000000308 0.000000204 0.000000265 6 7 0.000000451 -0.000000456 0.000000468 7 7 0.000000242 -0.000000172 0.000000658 8 7 -0.000000150 -0.000000043 -0.000000213 9 7 -0.000000571 -0.000001403 -0.000000779 10 6 0.000000430 -0.000000362 0.000000476 11 6 0.000000531 0.000000109 0.000000567 12 6 0.000000169 -0.000000016 0.000000285 13 6 0.000000026 0.000000275 0.000000102 14 6 -0.000000018 0.000000363 0.000000012 15 6 -0.000000179 0.000000552 -0.000000196 16 6 -0.000000055 0.000000151 -0.000000072 17 6 -0.000000177 -0.000000094 -0.000000213 18 6 -0.000000133 -0.000000244 -0.000000224 19 6 -0.000000178 -0.000001408 -0.000000402 20 6 -0.000000243 -0.000000492 -0.000000267 21 6 -0.000000270 -0.000000678 -0.000000425 22 6 -0.000000455 -0.000000888 -0.000000431 23 6 -0.000000392 -0.000000975 -0.000000562 24 6 -0.000000334 -0.000000763 -0.000000655 25 6 -0.000000326 -0.000000521 -0.000000436 26 6 0.000000136 0.000000466 0.000000182 27 6 0.000000145 0.000000436 0.000000057 28 6 0.000000059 0.000000660 0.000000273 29 6 0.000000247 0.000000863 0.000000290 30 6 0.000000288 0.000000886 0.000000366 31 6 0.000000084 0.000000751 0.000000374 32 1 0.000000430 -0.000000568 0.000000507 33 1 0.000000508 0.000000240 0.000000728 34 1 -0.000000069 -0.000000078 -0.000000053 35 1 0.000000038 0.000000535 0.000000078 36 1 -0.000000159 -0.000000184 -0.000000227 37 1 -0.000000175 -0.000000678 -0.000000273 38 1 -0.000000305 -0.000001113 -0.000000402 39 1 -0.000000376 -0.000000841 -0.000000580 40 1 -0.000000283 -0.000000386 -0.000000410 41 1 -0.000000012 0.000000298 0.000000008 42 1 0.000000241 0.000001021 0.000000379 43 1 0.000000332 0.000001051 0.000000492 44 1 0.000000285 0.000000272 0.000000397 45 1 0.000000205 -0.000000052 0.000000297 46 1 -0.000000256 0.000000388 -0.000000323 47 1 -0.000000259 0.000000603 -0.000000309 48 1 -0.000000148 0.000000695 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000057 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 163 DE= 2.00D-11 DEPred=-5.39D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00284 0.00368 0.00392 0.00641 0.00831 Eigenvalues --- 0.00907 0.01077 0.01260 0.01667 0.01732 Eigenvalues --- 0.01836 0.01973 0.02042 0.02120 0.02137 Eigenvalues --- 0.02178 0.02191 0.02212 0.02229 0.02232 Eigenvalues --- 0.02238 0.02253 0.02263 0.02268 0.02281 Eigenvalues --- 0.02294 0.02310 0.02348 0.02391 0.02465 Eigenvalues --- 0.02524 0.03089 0.03349 0.03426 0.04434 Eigenvalues --- 0.04931 0.05098 0.05190 0.05554 0.05593 Eigenvalues --- 0.05623 0.06125 0.06664 0.07062 0.07315 Eigenvalues --- 0.07530 0.08479 0.08672 0.09606 0.12593 Eigenvalues --- 0.14999 0.15706 0.15868 0.15927 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16010 0.16018 Eigenvalues --- 0.16050 0.16131 0.16263 0.17462 0.18167 Eigenvalues --- 0.19167 0.19337 0.21369 0.21967 0.22271 Eigenvalues --- 0.22864 0.22975 0.23442 0.23614 0.23857 Eigenvalues --- 0.24096 0.24223 0.24776 0.24920 0.25028 Eigenvalues --- 0.25076 0.25133 0.25767 0.26159 0.26766 Eigenvalues --- 0.28252 0.29318 0.29620 0.30164 0.31013 Eigenvalues --- 0.33106 0.33750 0.34360 0.34537 0.34711 Eigenvalues --- 0.34736 0.34978 0.35129 0.35472 0.35512 Eigenvalues --- 0.35538 0.35576 0.35597 0.35641 0.35654 Eigenvalues --- 0.35999 0.36081 0.36257 0.36528 0.37437 Eigenvalues --- 0.38661 0.40681 0.40857 0.42761 0.43220 Eigenvalues --- 0.43547 0.44150 0.45996 0.46160 0.46704 Eigenvalues --- 0.47299 0.47447 0.47807 0.47911 0.48227 Eigenvalues --- 0.48581 0.49482 0.50768 0.52011 0.52257 Eigenvalues --- 0.52675 0.53951 0.54599 0.57371 0.60961 Eigenvalues --- 0.66852 0.67389 1.30154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.14559030D-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= 2.83814750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.595952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927023 6.670893 2 9 0 -1.997754 10.815093 2.821751 3 9 0 2.359741 9.388040 -0.061915 4 8 0 1.085626 8.421236 4.461233 5 7 0 1.126774 11.192985 5.092104 6 7 0 2.133679 10.914651 5.950876 7 7 0 2.715827 12.606094 4.574898 8 7 0 -0.490484 7.381934 6.489620 9 7 0 3.766027 4.254072 11.994208 10 6 0 3.058708 11.785221 5.601500 11 6 0 1.495589 12.200625 4.282498 12 6 0 -0.102809 10.427995 5.112371 13 6 0 -0.055573 9.191727 4.175586 14 6 0 -1.349481 8.336414 4.371342 15 6 0 -1.363215 7.113828 3.443059 16 6 0 -1.475574 7.878474 5.801368 17 6 0 -2.192674 7.231317 8.033138 18 6 0 -0.873236 7.015048 7.765431 19 6 0 2.984000 4.723202 11.281812 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114153 6.374111 10.060771 22 6 0 0.817835 5.812376 10.915237 23 6 0 2.013696 5.303864 10.399541 24 6 0 2.264839 5.364903 9.026422 25 6 0 1.323779 5.925808 8.179836 26 6 0 0.065314 9.651160 2.725981 27 6 0 1.174698 9.300936 1.960738 28 6 0 1.276528 9.742009 0.653131 29 6 0 0.310460 10.530605 0.055140 30 6 0 -0.801523 10.887484 0.807239 31 6 0 -0.900505 10.445492 2.113007 32 1 0 4.012341 11.835287 6.107983 33 1 0 0.851216 12.602847 3.514215 34 1 0 0.925572 7.985647 5.320493 35 1 0 -2.207847 8.969391 4.137413 36 1 0 -2.742831 7.006215 8.933925 37 1 0 -1.027336 6.785491 10.475283 38 1 0 0.628400 5.772789 11.981487 39 1 0 3.192722 4.971093 8.628300 40 1 0 1.513370 5.968234 7.114584 41 1 0 1.952442 8.686509 2.392889 42 1 0 0.429440 10.854614 -0.971498 43 1 0 -1.592426 11.502725 0.395401 44 1 0 -0.928567 11.082705 4.834571 45 1 0 -0.245205 10.104486 6.142788 46 1 0 -0.478090 6.499643 3.616354 47 1 0 -2.251512 6.506133 3.627332 48 1 0 -1.372643 7.422596 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476895 3.880719 5.598388 2.842935 0.000000 6 N 5.963123 5.183636 6.207680 3.087810 1.352338 7 N 7.660947 5.338451 5.655325 4.492607 2.188486 8 N 2.551573 5.245160 7.420974 2.771033 4.369517 9 N 9.342946 12.664997 13.178974 9.016402 10.136726 10 C 7.242491 5.851150 6.189450 4.063207 2.083890 11 C 6.630850 4.031988 5.247029 3.805759 1.344183 12 C 4.116098 2.997934 5.823993 2.421454 1.448273 13 C 4.044522 2.870584 4.881464 1.406267 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699062 3.806314 5.596185 2.956826 5.055583 16 C 1.735330 4.215985 7.167044 2.941139 4.273319 17 C 1.718774 6.327717 9.534454 4.992160 5.946699 18 C 2.540405 6.335998 8.794918 4.090505 5.348072 19 C 8.188604 11.554291 12.281309 7.987463 9.144390 20 C 3.985330 7.619285 9.498262 4.765176 6.046815 21 C 4.700654 8.699063 10.847704 6.081530 7.032005 22 C 6.073185 9.922663 11.647348 6.966493 7.934436 23 C 6.759169 10.192560 11.235760 6.770733 7.977297 24 C 6.291675 9.293665 9.939442 5.618955 7.123243 25 C 4.977412 7.977893 8.999263 4.484628 6.108687 26 C 5.271427 2.370688 3.620220 2.358994 3.017028 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672498 29 C 7.832706 3.614266 2.349193 4.946107 5.145495 30 C 6.919359 2.344028 3.605184 4.795351 4.708687 31 C 5.605978 1.357526 4.059273 3.681915 3.680166 32 H 8.027207 6.925414 6.840156 4.788860 3.125870 33 H 6.817607 3.433977 5.039775 4.293910 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221748 35 H 2.845340 2.276340 6.218720 3.354444 4.120134 36 H 2.454349 7.240260 10.612939 6.055109 6.874771 37 H 4.424469 8.703790 11.370052 6.580962 7.283186 38 H 6.770437 10.780644 12.692955 7.986084 8.780119 39 H 7.115401 9.737012 9.783819 5.805841 7.448809 40 H 4.918651 7.365354 7.994595 3.638743 5.615861 41 H 6.570627 4.507643 2.585363 2.258271 3.774906 42 H 8.864407 4.503506 2.589255 5.988862 6.112940 43 H 7.354131 2.554271 4.505625 5.761816 5.435899 44 H 4.186246 2.294825 6.136810 3.358537 2.074346 45 H 3.532776 3.821738 6.767376 2.726182 2.042325 46 H 4.196420 4.643693 5.470446 2.617546 5.175025 47 H 3.436259 4.390956 6.571118 3.936941 5.960282 48 H 4.593231 3.475726 4.882341 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433573 6.421717 0.000000 9 N 9.140554 11.220756 7.629017 0.000000 10 C 1.317434 1.358423 5.724898 9.903798 0.000000 11 C 2.200994 1.318668 5.660005 11.303675 2.087024 12 C 2.437581 3.602458 3.365351 10.022219 3.475126 13 C 3.303475 4.415656 2.969722 10.005794 4.296300 14 C 4.612445 5.899012 2.477097 10.046991 5.730593 15 C 5.741401 6.934309 3.180421 10.373499 6.784850 16 C 4.718838 6.436029 1.300248 8.886053 5.988517 17 C 6.051455 8.058601 2.302734 7.749851 7.363961 18 C 5.247957 7.370256 1.381593 6.857718 6.549605 19 C 8.214376 10.353483 6.488913 1.157220 9.063313 20 C 5.621261 7.855854 2.467293 5.384142 6.838750 21 C 6.523841 8.771614 3.729672 4.825820 7.696250 22 C 7.239444 9.484560 4.874556 3.504900 8.302541 23 C 7.161421 9.367072 5.086922 2.591465 8.131497 24 C 6.346329 8.512010 4.253890 3.506461 7.319891 25 C 5.523836 7.717487 2.875532 4.827909 6.632535 26 C 4.034165 4.378967 4.429817 11.345654 4.667251 27 C 4.409639 4.486979 5.192896 11.526332 4.793361 28 C 5.493259 5.065059 6.538875 12.842706 5.642450 29 C 6.183147 5.524641 7.208201 13.923977 6.315776 30 C 5.922259 5.433289 6.683942 13.784519 6.220310 31 C 4.914837 4.879238 5.358008 12.559790 5.444247 32 H 2.098004 2.150684 6.344559 9.601205 1.080948 33 H 3.229866 2.145189 6.157201 12.251875 3.146155 34 H 3.230475 5.010934 1.933014 8.156673 4.366463 35 H 5.091320 6.136740 3.316961 10.938493 6.148906 36 H 6.924942 8.953029 3.344975 7.700965 8.222032 37 H 6.892912 9.094242 4.065644 5.629524 8.089920 38 H 8.066777 10.291209 5.831111 3.485881 9.097251 39 H 6.604245 8.657410 4.894090 3.488858 7.457333 40 H 5.119184 7.208127 2.530723 5.641237 6.206032 41 H 4.201991 4.550502 4.944998 10.729441 4.595762 42 H 7.129326 6.249620 8.280944 14.926804 7.140265 43 H 6.715131 6.103005 7.438729 14.689734 6.986867 44 H 3.263699 3.958505 4.077598 10.951248 4.120688 45 H 2.520375 4.181392 2.755493 9.195458 3.746158 46 H 5.635923 6.957633 3.005703 9.656270 6.662363 47 H 6.638057 7.923501 3.472887 10.549274 7.743678 48 H 6.092834 6.951967 4.187342 11.338531 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481719 17 C 7.236340 4.808031 4.826087 3.916754 4.665901 18 C 6.680746 4.390956 4.277089 3.673235 4.351177 19 C 10.349764 8.951818 8.927775 8.921264 9.276822 20 C 7.383739 5.363035 5.287829 4.937674 5.488933 21 C 8.362295 6.396934 6.525166 6.143799 6.775061 22 C 9.233759 7.471598 7.589845 7.341021 7.892035 23 C 9.233200 7.660971 7.624629 7.539662 7.941798 24 C 8.356055 6.823521 6.599962 6.600224 6.884436 25 C 7.388647 5.631534 5.348164 5.240417 5.573903 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582607 2.535950 3.621159 3.663566 28 C 4.389201 4.717836 3.805916 4.764107 4.653953 29 C 4.697238 5.075126 4.347948 5.118543 5.094462 30 C 4.367893 4.385602 3.844190 4.417132 4.637190 31 C 3.678104 3.103677 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222116 6.633790 7.634828 33 H 1.080397 2.862560 3.591019 4.876494 5.919299 34 H 4.378172 2.658184 1.930825 2.489938 3.085997 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159773 5.769105 5.885542 4.952577 5.662556 37 H 8.604616 6.548542 6.813257 6.306126 7.047893 38 H 10.066953 8.330087 8.549213 8.270338 8.869593 39 H 8.604208 7.280114 6.942034 7.076630 7.227352 40 H 6.845708 5.148820 4.635751 4.618394 4.802835 41 H 4.016012 3.827847 2.732285 3.865170 3.817036 42 H 5.527467 6.121990 5.430737 6.168617 6.057673 43 H 5.013225 5.061997 4.689608 5.088482 5.348193 44 H 2.725998 1.089814 2.184531 2.816712 4.228145 45 H 3.299219 1.089354 2.176918 2.735604 4.181211 46 H 6.069626 4.220290 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566108 10.540950 7.384107 28 C 6.127901 8.532493 7.914709 11.877405 8.761554 29 C 6.575930 8.988850 8.556218 12.919438 9.553525 30 C 5.869397 8.216841 7.963501 12.729699 9.095427 31 C 4.530375 6.859196 6.612004 11.484814 7.766190 32 H 6.772562 7.962724 7.060503 8.854815 7.138090 33 H 5.741491 7.651096 7.229805 11.268236 8.081981 34 H 2.451169 4.201300 3.186769 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672084 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786973 6.927986 42 H 7.639254 10.054214 9.631882 13.937847 10.623509 43 H 6.509480 8.771559 8.658742 13.616884 9.865588 44 H 3.391314 5.163524 5.013864 9.865007 6.126693 45 H 2.566224 3.952361 3.545705 8.111446 4.479859 46 H 2.769555 4.794072 4.199598 8.596572 5.102668 47 H 2.685486 4.465476 4.391185 9.443542 5.585741 48 H 3.436835 5.699228 5.407530 10.257513 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075598 9.032093 7.931297 6.723580 27 C 8.708500 9.616676 9.375175 8.161167 7.077492 28 C 10.088629 10.998329 10.734667 9.499885 8.439012 29 C 10.842942 11.851617 11.714370 10.535083 9.393703 30 C 10.318473 11.425878 11.450526 10.366120 9.137305 31 C 8.964455 10.094440 10.178190 9.144785 7.885519 32 H 7.904235 8.342063 8.066693 7.310056 6.814902 33 H 9.087711 10.044239 10.101200 9.207094 8.159301 34 H 5.113542 6.002989 5.845743 4.732425 3.546456 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271300 9.065229 8.692095 7.425255 6.442472 42 H 11.919788 12.917797 12.752302 11.552662 10.432635 43 H 11.041166 12.200671 12.309054 11.271462 10.010179 44 H 7.081475 8.234123 8.545221 7.775777 6.546560 45 H 5.411420 6.506038 6.802099 6.089279 4.906387 46 H 6.455906 7.444827 7.324651 6.170910 4.939776 47 H 6.780477 7.938246 8.093224 7.130919 5.817627 48 H 7.837398 8.942069 8.944588 7.837206 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638029 5.628036 6.451503 7.214084 7.222846 33 H 3.154585 3.663406 4.068302 4.068390 3.605792 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308898 8.320944 9.602675 10.028795 9.212815 37 H 8.334124 9.147343 10.513014 11.153248 10.504685 38 H 10.051031 10.637747 12.021083 12.844284 12.372090 39 H 8.156046 8.202216 9.488771 10.616717 10.588989 40 H 5.909369 6.146846 7.486511 8.491051 8.327085 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913690 4.968195 4.034062 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319655 3.649659 4.729938 5.436240 5.220047 47 H 4.008904 4.725185 5.635941 5.959919 5.408478 48 H 2.672602 3.194833 3.928991 4.239613 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482855 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996800 4.958498 0.000000 35 H 2.825993 7.126517 4.790433 3.490808 0.000000 36 H 7.857972 8.771445 8.579786 5.241504 5.210259 37 H 9.129039 8.364932 9.264289 5.641461 6.806733 38 H 11.025362 9.094118 10.880902 7.025233 8.932640 39 H 9.443124 7.358052 9.480516 5.016881 8.082116 40 H 7.133610 6.456036 7.577545 2.763010 5.631868 41 H 3.363282 5.287713 4.219926 3.180649 4.520109 42 H 3.383830 7.994870 4.832787 6.932983 6.050646 43 H 2.132291 8.009844 4.112013 6.554897 4.560611 44 H 2.795306 5.157570 2.687341 3.642213 2.566843 45 H 4.096930 4.596040 3.788580 2.556632 3.026868 46 H 4.243608 7.405490 6.247126 2.661309 3.059937 47 H 4.431360 8.590074 6.841757 3.892251 2.515895 48 H 3.072647 7.889570 5.747167 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821453 10.108613 7.363624 5.465912 42 H 11.090125 12.235552 13.915615 11.593432 9.509801 43 H 9.718458 11.143412 13.114938 11.547315 9.242508 44 H 6.059210 7.091786 9.038681 8.290308 6.108954 45 H 4.860851 5.513435 7.322376 6.659492 4.598429 46 H 5.801916 6.886820 8.469244 6.397729 4.060285 47 H 5.352701 6.962117 8.866995 7.550214 5.159903 48 H 6.692478 8.111261 9.929694 8.104831 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967130 4.508143 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490950 6.390443 6.053685 4.763553 4.408174 47 H 4.893988 6.873574 5.987128 4.914531 4.827104 48 H 3.557201 5.135112 4.549723 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780559465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000013 -0.000010 0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3507 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3096 759. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000192 -0.000000102 2 9 0.000000129 0.000000751 0.000000423 3 9 0.000000038 0.000000661 0.000000164 4 8 -0.000000127 0.000000093 -0.000000013 5 7 0.000000469 -0.000000522 0.000000873 6 7 -0.000000157 0.000000028 -0.000000028 7 7 0.000001059 -0.000000015 0.000000632 8 7 -0.000000062 -0.000000124 -0.000000120 9 7 -0.000000431 -0.000001504 -0.000000664 10 6 0.000000354 -0.000000358 0.000000665 11 6 0.000000085 -0.000000213 0.000000578 12 6 0.000000411 0.000000455 0.000000360 13 6 0.000000192 0.000000186 0.000000089 14 6 -0.000000045 0.000000415 -0.000000083 15 6 -0.000000187 0.000000465 -0.000000271 16 6 -0.000000205 0.000000220 -0.000000153 17 6 -0.000000032 -0.000000128 -0.000000151 18 6 -0.000000256 -0.000000214 -0.000000176 19 6 -0.000000492 -0.000001209 -0.000000684 20 6 -0.000000216 -0.000000481 -0.000000486 21 6 -0.000000185 -0.000000665 -0.000000245 22 6 -0.000000246 -0.000000915 -0.000000375 23 6 -0.000000397 -0.000000981 -0.000000558 24 6 -0.000000380 -0.000000859 -0.000000507 25 6 -0.000000329 -0.000000586 -0.000000400 26 6 0.000000107 0.000000481 0.000000145 27 6 -0.000000136 0.000000522 0.000000304 28 6 0.000000264 0.000000637 0.000000028 29 6 0.000000150 0.000000882 0.000000375 30 6 0.000000155 0.000000895 0.000000460 31 6 0.000000548 0.000000518 0.000000199 32 1 0.000000389 -0.000000518 0.000000518 33 1 0.000000446 0.000000292 0.000000501 34 1 -0.000000056 0.000000012 -0.000000147 35 1 0.000000078 0.000000480 0.000000113 36 1 -0.000000183 -0.000000178 -0.000000232 37 1 -0.000000183 -0.000000585 -0.000000265 38 1 -0.000000271 -0.000001035 -0.000000477 39 1 -0.000000443 -0.000000898 -0.000000590 40 1 -0.000000321 -0.000000459 -0.000000410 41 1 0.000000025 0.000000293 0.000000023 42 1 0.000000262 0.000001022 0.000000347 43 1 0.000000336 0.000001040 0.000000471 44 1 0.000000351 0.000000208 0.000000473 45 1 0.000000182 -0.000000036 0.000000150 46 1 -0.000000260 0.000000408 -0.000000314 47 1 -0.000000250 0.000000620 -0.000000306 48 1 -0.000000156 0.000000708 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000103 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 164 DE= -4.23D-11 DEPred=-2.60D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00146 0.00286 0.00386 0.00669 0.00831 Eigenvalues --- 0.00916 0.01129 0.01268 0.01663 0.01737 Eigenvalues --- 0.01837 0.01973 0.02032 0.02120 0.02137 Eigenvalues --- 0.02178 0.02191 0.02212 0.02229 0.02233 Eigenvalues --- 0.02240 0.02252 0.02263 0.02267 0.02281 Eigenvalues --- 0.02297 0.02310 0.02346 0.02385 0.02468 Eigenvalues --- 0.02523 0.03086 0.03351 0.03430 0.04448 Eigenvalues --- 0.04937 0.05061 0.05195 0.05557 0.05592 Eigenvalues --- 0.05622 0.06134 0.06665 0.07046 0.07296 Eigenvalues --- 0.07676 0.08479 0.08678 0.09628 0.12602 Eigenvalues --- 0.15002 0.15711 0.15868 0.15937 0.15977 Eigenvalues --- 0.15997 0.16002 0.16003 0.16012 0.16018 Eigenvalues --- 0.16049 0.16149 0.16401 0.17462 0.18164 Eigenvalues --- 0.19165 0.19430 0.21564 0.21968 0.22324 Eigenvalues --- 0.22901 0.22973 0.23550 0.23715 0.23838 Eigenvalues --- 0.24116 0.24424 0.24777 0.24954 0.25044 Eigenvalues --- 0.25092 0.25181 0.25768 0.26161 0.26867 Eigenvalues --- 0.28374 0.29329 0.29613 0.30184 0.31081 Eigenvalues --- 0.33103 0.33758 0.34356 0.34543 0.34713 Eigenvalues --- 0.34734 0.34974 0.35133 0.35479 0.35512 Eigenvalues --- 0.35537 0.35580 0.35598 0.35646 0.35652 Eigenvalues --- 0.36008 0.36110 0.36258 0.36521 0.37440 Eigenvalues --- 0.38620 0.40669 0.40997 0.42765 0.43262 Eigenvalues --- 0.43548 0.44275 0.45993 0.46164 0.46789 Eigenvalues --- 0.47302 0.47484 0.47800 0.47911 0.48261 Eigenvalues --- 0.48584 0.49518 0.50759 0.51794 0.52342 Eigenvalues --- 0.52752 0.53949 0.54703 0.58064 0.61394 Eigenvalues --- 0.67298 0.69157 1.30629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.33469476D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35796 0.64204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 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3.14062 D97 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 -0.00000 0.00000 -0.00000 -3.13450 D99 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 -0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D111 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.413659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927028 6.670895 2 9 0 -1.997763 10.815084 2.821740 3 9 0 2.359748 9.388047 -0.061909 4 8 0 1.085625 8.421247 4.461238 5 7 0 1.126765 11.192988 5.092111 6 7 0 2.133652 10.914663 5.950906 7 7 0 2.715835 12.606083 4.574914 8 7 0 -0.490483 7.381934 6.489618 9 7 0 3.766032 4.254063 11.994196 10 6 0 3.058691 11.785224 5.601536 11 6 0 1.495600 12.200614 4.282496 12 6 0 -0.102820 10.428002 5.112367 13 6 0 -0.055577 9.191731 4.175585 14 6 0 -1.349482 8.336413 4.371341 15 6 0 -1.363210 7.113826 3.443058 16 6 0 -1.475574 7.878475 5.801367 17 6 0 -2.192670 7.231323 8.033140 18 6 0 -0.873233 7.015051 7.765430 19 6 0 2.984004 4.723195 11.281802 20 6 0 0.122016 6.432875 8.683169 21 6 0 -0.114136 6.374136 10.060771 22 6 0 0.817853 5.812399 10.915236 23 6 0 2.013700 5.303860 10.399534 24 6 0 2.264829 5.364876 9.026411 25 6 0 1.323769 5.925784 8.179827 26 6 0 0.065311 9.651162 2.725979 27 6 0 1.174699 9.300941 1.960740 28 6 0 1.276531 9.742012 0.653132 29 6 0 0.310461 10.530602 0.055137 30 6 0 -0.801526 10.887477 0.807231 31 6 0 -0.900510 10.445487 2.113001 32 1 0 4.012315 11.835294 6.108037 33 1 0 0.851244 12.602826 3.514194 34 1 0 0.925570 7.985656 5.320496 35 1 0 -2.207850 8.969387 4.137410 36 1 0 -2.742826 7.006223 8.933929 37 1 0 -1.027308 6.785537 10.475287 38 1 0 0.628429 5.772830 11.981488 39 1 0 3.192702 4.971046 8.628285 40 1 0 1.513349 5.968193 7.114572 41 1 0 1.952445 8.686518 2.392895 42 1 0 0.429443 10.854609 -0.971501 43 1 0 -1.592431 11.502712 0.395390 44 1 0 -0.928575 11.082713 4.834557 45 1 0 -0.245228 10.104497 6.142783 46 1 0 -0.478082 6.499646 3.616355 47 1 0 -2.251505 6.506128 3.627332 48 1 0 -1.372639 7.422594 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476884 3.880730 5.598391 2.842928 0.000000 6 N 5.963098 5.183646 6.207707 3.087815 1.352338 7 N 7.660937 5.338473 5.655323 4.492589 2.188486 8 N 2.551573 5.245163 7.420971 2.771031 4.369513 9 N 9.342946 12.665002 13.178964 9.016400 10.136725 10 C 7.242470 5.851168 6.189474 4.063202 2.083890 11 C 6.630847 4.032008 5.247012 3.805738 1.344183 12 C 4.116092 2.997934 5.823992 2.421453 1.448272 13 C 4.044520 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875205 2.438242 3.848549 15 C 3.699067 3.806311 5.596186 2.956828 5.055582 16 C 1.735330 4.215986 7.167044 2.941137 4.273314 17 C 1.718774 6.327719 9.534453 4.992156 5.946687 18 C 2.540405 6.336000 8.794914 4.090501 5.348063 19 C 8.188604 11.554296 12.281299 7.987461 9.144388 20 C 3.985330 7.619289 9.498256 4.765172 6.046808 21 C 4.700655 8.699060 10.847692 6.081519 7.031981 22 C 6.073186 9.922662 11.647335 6.966483 7.934415 23 C 6.759169 10.192565 11.235752 6.770730 7.977294 24 C 6.291673 9.293675 9.939440 5.618962 7.123257 25 C 4.977410 7.977903 8.999263 4.484636 6.108702 26 C 5.271426 2.370688 3.620220 2.358994 3.017034 27 C 6.426981 3.619180 2.345856 2.652222 3.658910 28 C 7.589226 4.071283 1.345338 4.035162 4.672504 29 C 7.832707 3.614266 2.349193 4.946107 5.145504 30 C 6.919361 2.344028 3.605184 4.795351 4.708698 31 C 5.605979 1.357526 4.059273 3.681915 3.680176 32 H 8.027179 6.925432 6.840192 4.788860 3.125870 33 H 6.817615 3.433999 5.039732 4.293882 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221741 35 H 2.845340 2.276340 6.218723 3.354444 4.120135 36 H 2.454349 7.240262 10.612938 6.055105 6.874758 37 H 4.424471 8.703781 11.370035 6.580944 7.283147 38 H 6.770439 10.780640 12.692938 7.986070 8.780089 39 H 7.115399 9.737026 9.783822 5.805855 7.448838 40 H 4.918647 7.365370 7.994603 3.638765 5.615895 41 H 6.570626 4.507643 2.585363 2.258271 3.774904 42 H 8.864409 4.503506 2.589255 5.988862 6.112949 43 H 7.354133 2.554271 4.505625 5.761816 5.435912 44 H 4.186251 2.294825 6.136802 3.358536 2.074347 45 H 3.532761 3.821732 6.767378 2.726186 2.042324 46 H 4.196425 4.643689 5.470445 2.617548 5.175022 47 H 3.436267 4.390953 6.571120 3.936943 5.960280 48 H 4.593235 3.475721 4.882345 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421705 0.000000 9 N 9.140547 11.220735 7.629016 0.000000 10 C 1.317434 1.358423 5.724884 9.903778 0.000000 11 C 2.200994 1.318668 5.659999 11.303665 2.087024 12 C 2.437580 3.602458 3.365358 10.022231 3.475125 13 C 3.303481 4.415652 2.969723 10.005795 4.296302 14 C 4.612443 5.899010 2.477096 10.046989 5.730591 15 C 5.741404 6.934305 3.180418 10.373492 6.784851 16 C 4.718826 6.436021 1.300248 8.886052 5.988505 17 C 6.051426 8.058584 2.302734 7.749850 7.363933 18 C 5.247936 7.370240 1.381593 6.857718 6.549582 19 C 8.214367 10.353462 6.488913 1.157220 9.063291 20 C 5.621242 7.855835 2.467293 5.384142 6.838725 21 C 6.523797 8.771575 3.729670 4.825820 7.696200 22 C 7.239406 9.484522 4.874554 3.504900 8.302494 23 C 7.161409 9.367051 5.086921 2.591465 8.131474 24 C 6.346343 8.512009 4.253891 3.506460 7.319895 25 C 5.523850 7.717489 2.875534 4.827909 6.632540 26 C 4.034182 4.378972 4.429817 11.345653 4.667266 27 C 4.409662 4.486977 5.192894 11.526327 4.793379 28 C 5.493285 5.065064 6.538874 12.842699 5.642474 29 C 6.183172 5.524656 7.208200 13.923973 6.315804 30 C 5.922280 5.433310 6.683943 13.784518 6.220336 31 C 4.914854 4.879256 5.358009 12.559792 5.444267 32 H 2.098004 2.150684 6.344541 9.601176 1.080948 33 H 3.229866 2.145189 6.157198 12.251868 3.146155 34 H 3.230474 5.010916 1.933011 8.156672 4.366453 35 H 5.091318 6.136745 3.316961 10.938493 6.148907 36 H 6.924909 8.953011 3.344975 7.700964 8.222001 37 H 6.892849 9.094188 4.065640 5.629525 8.089852 38 H 8.066726 10.291158 5.831108 3.485881 9.097189 39 H 6.604281 8.657425 4.894092 3.488858 7.457359 40 H 5.119225 7.208149 2.530727 5.641237 6.206063 41 H 4.202012 4.550489 4.944995 10.729433 4.595773 42 H 7.129352 6.249638 8.280943 14.926799 7.140295 43 H 6.715151 6.103032 7.438730 14.689736 6.986895 44 H 3.263696 3.958508 4.077611 10.951266 4.120688 45 H 2.520369 4.181391 2.755502 9.195478 3.746155 46 H 5.635927 6.957623 3.005699 9.656261 6.662361 47 H 6.638056 7.923498 3.472882 10.549263 7.743677 48 H 6.092843 6.951967 4.187340 11.338524 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386880 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895156 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976452 2.526697 1.506845 2.481720 17 C 7.236333 4.808029 4.826085 3.916754 4.665904 18 C 6.680738 4.390958 4.277088 3.673235 4.351176 19 C 10.349754 8.951829 8.927776 8.921262 9.276815 20 C 7.383730 5.363042 5.287829 4.937674 5.488929 21 C 8.362270 6.396926 6.525158 6.143797 6.775061 22 C 9.233735 7.471594 7.589839 7.341018 7.892033 23 C 9.233190 7.660981 7.624630 7.539661 7.941791 24 C 8.356061 6.823544 6.599971 6.600224 6.884426 25 C 7.388654 5.631558 5.348174 5.240418 5.573893 26 C 3.311824 2.515273 1.525467 2.537207 2.998825 27 C 3.728489 3.582607 2.535950 3.621160 3.663567 28 C 4.389191 4.717835 3.805916 4.764108 4.653954 29 C 4.697239 5.075125 4.347948 5.118543 5.094462 30 C 4.367903 4.385601 3.844190 4.417132 4.637188 31 C 3.678114 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222120 6.633788 7.634831 33 H 1.080397 2.862561 3.591007 4.876492 5.919289 34 H 4.378155 2.658187 1.930825 2.489937 3.085996 35 H 4.917054 2.740301 2.164064 1.091867 2.153751 36 H 8.159766 5.769102 5.885540 4.952577 5.662559 37 H 8.604579 6.548522 6.813242 6.306122 7.047896 38 H 10.066920 8.330077 8.549203 8.270335 8.869593 39 H 8.604225 7.280146 6.942049 7.076631 7.227338 40 H 6.845732 5.148857 4.635771 4.618397 4.802820 41 H 4.015988 3.827846 2.732284 3.865171 3.817038 42 H 5.527468 6.121989 5.430737 6.168617 6.057673 43 H 5.013242 5.061997 4.689608 5.088483 5.348191 44 H 2.726004 1.089814 2.184532 2.816717 4.228149 45 H 3.299221 1.089354 2.176918 2.735600 4.181209 46 H 6.069613 4.220291 2.781829 2.168653 1.091192 47 H 6.848154 4.712035 3.512143 2.171897 1.091935 48 H 5.883317 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418695 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295908 6.771166 27 C 4.878296 7.245449 6.566106 10.540945 7.384103 28 C 6.127901 8.532493 7.914707 11.877399 8.761551 29 C 6.575930 8.988850 8.556217 12.919435 9.553523 30 C 5.869398 8.216842 7.963502 12.729699 9.095427 31 C 4.530375 6.859197 6.612004 11.484816 7.766191 32 H 6.772547 7.962688 7.060472 8.854785 7.138057 33 H 5.741493 7.651100 7.229803 11.268229 8.081978 34 H 2.451166 4.201295 3.186765 7.100562 3.790039 35 H 2.120158 4.265889 4.331647 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742421 2.723919 4.581959 2.158009 38 H 6.859625 5.067075 4.644700 2.672084 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782505 4.021672 2.686132 4.591149 2.147611 41 H 4.901217 7.149261 6.296221 9.786966 6.927981 42 H 7.639254 10.054215 9.631881 13.937842 10.623506 43 H 6.509481 8.771560 8.658744 13.616885 9.865589 44 H 3.391324 5.163534 5.013877 9.865025 6.126708 45 H 2.566221 3.952355 3.545709 8.111465 4.479870 46 H 2.769555 4.794075 4.199597 8.596563 5.102664 47 H 2.685486 4.465480 4.391184 9.443533 5.585736 48 H 3.436835 5.699230 5.407529 10.257507 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035563 9.075590 9.032092 7.931303 6.723587 27 C 8.708489 9.616665 9.375170 8.161170 7.077496 28 C 10.088618 10.998319 10.734661 9.499887 8.439015 29 C 10.842933 11.851608 11.714367 10.535085 9.393707 30 C 10.318467 11.425872 11.450526 10.366126 9.137311 31 C 8.964449 10.094435 10.178191 9.144792 7.885526 32 H 7.904173 8.342003 8.066662 7.310056 6.814903 33 H 9.087696 10.044224 10.101193 9.207099 8.159308 34 H 5.113531 6.002980 5.845741 4.732432 3.546465 35 H 6.797439 8.066001 8.394746 7.543188 6.170655 36 H 2.929047 4.246083 5.260282 5.270596 4.274717 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271287 9.065216 8.692088 7.425256 6.442474 42 H 11.919780 12.917788 12.752298 11.552664 10.432639 43 H 11.041161 12.200667 12.309055 11.271469 10.010186 44 H 7.081478 8.234129 8.545238 7.775804 6.546588 45 H 5.411415 6.506040 6.802117 6.089311 4.906419 46 H 6.455905 7.444825 7.324643 6.170897 4.939764 47 H 6.780480 7.938246 8.093215 7.130903 5.817611 48 H 7.837398 8.942067 8.944582 7.837197 6.554268 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638048 5.628061 6.451537 7.214120 7.222877 33 H 3.154567 3.663370 4.068267 4.068369 3.605789 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987790 5.044228 4.092299 36 H 7.308897 8.320943 9.602675 10.028796 9.212817 37 H 8.334110 9.147327 10.512998 11.153235 10.504674 38 H 10.051020 10.637733 12.021068 12.844272 12.372081 39 H 8.156057 8.202224 9.488777 10.616724 10.588999 40 H 5.909384 6.146859 7.486521 8.491062 8.327097 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982121 4.913683 4.968187 4.034056 45 H 3.460707 4.489028 5.708188 6.127787 5.421313 46 H 3.319653 3.649658 4.729936 5.436237 5.220043 47 H 4.008904 4.725186 5.635943 5.959919 5.408478 48 H 2.672602 3.194835 3.928993 4.239613 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482879 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996791 4.958478 0.000000 35 H 2.825995 7.126517 4.790442 3.490807 0.000000 36 H 7.857972 8.771403 8.579792 5.241499 5.210259 37 H 9.129027 8.364849 9.264266 5.641444 6.806729 38 H 11.025354 9.094041 10.880880 7.025220 8.932637 39 H 9.443136 7.358078 9.480528 5.016895 8.082119 40 H 7.133625 6.456068 7.577563 2.763034 5.631872 41 H 3.363282 5.287733 4.219883 3.180649 4.520111 42 H 3.383830 7.994909 4.832767 6.932983 6.050649 43 H 2.132291 8.009876 4.112023 6.554897 4.560613 44 H 2.795302 5.157569 2.687351 3.642217 2.566848 45 H 4.096927 4.596035 3.788585 2.556640 3.026860 46 H 4.243605 7.405490 6.247107 2.661308 3.059937 47 H 4.431359 8.590072 6.841753 3.892250 2.515895 48 H 3.072644 7.889580 5.747156 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316784 0.000000 38 H 4.708952 2.456762 0.000000 39 H 6.282185 4.950988 4.296781 0.000000 40 H 4.743689 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821434 10.108596 7.363631 5.465925 42 H 11.090126 12.235539 13.915603 11.593438 9.509810 43 H 9.718460 11.143402 13.114932 11.547325 9.242520 44 H 6.059219 7.091777 9.038681 8.290342 6.108992 45 H 4.860843 5.513414 7.322369 6.659535 4.598476 46 H 5.801920 6.886823 8.469243 6.397712 4.060267 47 H 5.352706 6.962127 8.866999 7.550192 5.159878 48 H 6.692481 8.111262 9.929693 8.104820 5.718813 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967122 4.508137 0.000000 45 H 4.571880 7.185463 6.066505 1.770685 0.000000 46 H 3.490950 6.390440 6.053682 4.763556 4.408175 47 H 4.893990 6.873575 5.987127 4.914537 4.827100 48 H 3.557205 5.135112 4.549719 4.420181 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782089367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000199 -0.000000071 2 9 0.000000302 0.000000696 0.000000364 3 9 0.000000067 0.000000638 0.000000130 4 8 -0.000000011 0.000000078 -0.000000043 5 7 0.000000443 0.000000160 0.000000295 6 7 0.000000335 -0.000000439 0.000000397 7 7 0.000000263 -0.000000103 0.000000529 8 7 -0.000000118 -0.000000047 -0.000000212 9 7 -0.000000483 -0.000001458 -0.000000701 10 6 0.000000411 -0.000000419 0.000000582 11 6 0.000000448 0.000000089 0.000000609 12 6 0.000000204 0.000000096 0.000000320 13 6 0.000000046 0.000000197 0.000000122 14 6 -0.000000031 0.000000387 -0.000000016 15 6 -0.000000184 0.000000533 -0.000000214 16 6 -0.000000065 0.000000160 -0.000000070 17 6 -0.000000184 -0.000000099 -0.000000188 18 6 -0.000000158 -0.000000226 -0.000000250 19 6 -0.000000433 -0.000001254 -0.000000631 20 6 -0.000000238 -0.000000501 -0.000000276 21 6 -0.000000249 -0.000000694 -0.000000359 22 6 -0.000000347 -0.000000932 -0.000000449 23 6 -0.000000331 -0.000001009 -0.000000533 24 6 -0.000000331 -0.000000795 -0.000000507 25 6 -0.000000302 -0.000000533 -0.000000431 26 6 0.000000147 0.000000469 0.000000175 27 6 0.000000100 0.000000448 0.000000091 28 6 0.000000126 0.000000646 0.000000202 29 6 0.000000220 0.000000866 0.000000321 30 6 0.000000265 0.000000888 0.000000384 31 6 0.000000121 0.000000728 0.000000338 32 1 0.000000439 -0.000000558 0.000000514 33 1 0.000000533 0.000000231 0.000000742 34 1 -0.000000079 -0.000000054 -0.000000079 35 1 0.000000053 0.000000525 0.000000080 36 1 -0.000000164 -0.000000186 -0.000000229 37 1 -0.000000177 -0.000000673 -0.000000279 38 1 -0.000000304 -0.000001110 -0.000000434 39 1 -0.000000401 -0.000000828 -0.000000580 40 1 -0.000000287 -0.000000386 -0.000000419 41 1 -0.000000003 0.000000291 0.000000016 42 1 0.000000248 0.000001021 0.000000372 43 1 0.000000340 0.000001049 0.000000493 44 1 0.000000299 0.000000256 0.000000415 45 1 0.000000189 -0.000000050 0.000000281 46 1 -0.000000251 0.000000391 -0.000000318 47 1 -0.000000252 0.000000611 -0.000000309 48 1 -0.000000151 0.000000701 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000047 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 165 DE= -3.59D-11 DEPred=-5.41D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00284 0.00378 0.00406 0.00670 0.00840 Eigenvalues --- 0.00911 0.01100 0.01261 0.01667 0.01740 Eigenvalues --- 0.01836 0.01975 0.02046 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02229 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02295 0.02310 0.02348 0.02397 0.02477 Eigenvalues --- 0.02526 0.03089 0.03351 0.03427 0.04438 Eigenvalues --- 0.04933 0.05107 0.05191 0.05555 0.05593 Eigenvalues --- 0.05623 0.06132 0.06665 0.07068 0.07319 Eigenvalues --- 0.07580 0.08480 0.08677 0.09612 0.12605 Eigenvalues --- 0.15000 0.15708 0.15868 0.15932 0.15976 Eigenvalues --- 0.15997 0.16002 0.16003 0.16011 0.16018 Eigenvalues --- 0.16049 0.16142 0.16315 0.17463 0.18177 Eigenvalues --- 0.19169 0.19372 0.21451 0.21969 0.22295 Eigenvalues --- 0.22885 0.22977 0.23501 0.23641 0.23856 Eigenvalues --- 0.24112 0.24296 0.24776 0.24942 0.25045 Eigenvalues --- 0.25081 0.25138 0.25767 0.26158 0.26792 Eigenvalues --- 0.28277 0.29324 0.29620 0.30170 0.31031 Eigenvalues --- 0.33108 0.33753 0.34363 0.34539 0.34712 Eigenvalues --- 0.34736 0.34977 0.35130 0.35474 0.35511 Eigenvalues --- 0.35538 0.35578 0.35598 0.35642 0.35653 Eigenvalues --- 0.36003 0.36089 0.36257 0.36524 0.37434 Eigenvalues --- 0.38655 0.40683 0.40910 0.42764 0.43237 Eigenvalues --- 0.43548 0.44185 0.45997 0.46162 0.46725 Eigenvalues --- 0.47303 0.47429 0.47801 0.47911 0.48226 Eigenvalues --- 0.48583 0.49498 0.50767 0.51957 0.52292 Eigenvalues --- 0.52691 0.53951 0.54637 0.57599 0.61114 Eigenvalues --- 0.67236 0.67588 1.30292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.24584135D-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= 2.83948396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04270 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14053 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 -0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00001 -0.00001 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85314 D7 -2.95110 0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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0.00000 0.00000 0.00654 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11724 0.00000 0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 -0.00000 0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D91 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 0.00000 -0.00000 -0.00000 -3.13159 D93 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13450 -0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D100 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.734438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927022 6.670893 2 9 0 -1.997752 10.815095 2.821752 3 9 0 2.359740 9.388039 -0.061916 4 8 0 1.085626 8.421234 4.461232 5 7 0 1.126775 11.192984 5.092103 6 7 0 2.133684 10.914648 5.950870 7 7 0 2.715826 12.606096 4.574897 8 7 0 -0.490484 7.381934 6.489620 9 7 0 3.766027 4.254075 11.994210 10 6 0 3.058711 11.785219 5.601495 11 6 0 1.495588 12.200627 4.282499 12 6 0 -0.102807 10.427994 5.112372 13 6 0 -0.055573 9.191726 4.175586 14 6 0 -1.349481 8.336414 4.371342 15 6 0 -1.363217 7.113828 3.443059 16 6 0 -1.475574 7.878474 5.801368 17 6 0 -2.192675 7.231316 8.033137 18 6 0 -0.873236 7.015048 7.765431 19 6 0 2.984000 4.723204 11.281813 20 6 0 0.122012 6.432874 8.683172 21 6 0 -0.114156 6.374106 10.060771 22 6 0 0.817832 5.812372 10.915237 23 6 0 2.013695 5.303865 10.399542 24 6 0 2.264841 5.364910 9.026424 25 6 0 1.323781 5.925814 8.179838 26 6 0 0.065314 9.651160 2.725981 27 6 0 1.174697 9.300935 1.960738 28 6 0 1.276527 9.742008 0.653130 29 6 0 0.310460 10.530605 0.055141 30 6 0 -0.801522 10.887485 0.807239 31 6 0 -0.900504 10.445493 2.113008 32 1 0 4.012346 11.835284 6.107974 33 1 0 0.851212 12.602852 3.514220 34 1 0 0.925572 7.985646 5.320492 35 1 0 -2.207847 8.969392 4.137413 36 1 0 -2.742832 7.006214 8.933924 37 1 0 -1.027342 6.785481 10.475282 38 1 0 0.628394 5.772780 11.981486 39 1 0 3.192727 4.971104 8.628303 40 1 0 1.513374 5.968244 7.114586 41 1 0 1.952441 8.686507 2.392888 42 1 0 0.429439 10.854614 -0.971498 43 1 0 -1.592425 11.502727 0.395403 44 1 0 -0.928566 11.082704 4.834573 45 1 0 -0.245202 10.104484 6.142788 46 1 0 -0.478092 6.499643 3.616354 47 1 0 -2.251514 6.506134 3.627332 48 1 0 -1.372644 7.422597 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476896 3.880717 5.598388 2.842937 0.000000 6 N 5.963126 5.183634 6.207676 3.087808 1.352338 7 N 7.660948 5.338448 5.655327 4.492610 2.188486 8 N 2.551573 5.245160 7.420974 2.771033 4.369517 9 N 9.342946 12.664996 13.178975 9.016402 10.136725 10 C 7.242494 5.851148 6.189447 4.063208 2.083890 11 C 6.630850 4.031985 5.247033 3.805762 1.344182 12 C 4.116099 2.997933 5.823993 2.421454 1.448273 13 C 4.044523 2.870584 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699061 3.806315 5.596185 2.956826 5.055583 16 C 1.735330 4.215984 7.167044 2.941139 4.273319 17 C 1.718774 6.327717 9.534454 4.992161 5.946700 18 C 2.540405 6.335997 8.794918 4.090505 5.348073 19 C 8.188604 11.554290 12.281310 7.987463 9.144389 20 C 3.985330 7.619285 9.498262 4.765176 6.046815 21 C 4.700654 8.699064 10.847707 6.081533 7.032009 22 C 6.073185 9.922664 11.647350 6.966495 7.934439 23 C 6.759169 10.192559 11.235761 6.770733 7.977296 24 C 6.291675 9.293663 9.939441 5.618954 7.123238 25 C 4.977413 7.977890 8.999262 4.484626 6.108682 26 C 5.271427 2.370688 3.620220 2.358994 3.017028 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589225 4.071283 1.345338 4.035162 4.672498 29 C 7.832706 3.614266 2.349193 4.946107 5.145494 30 C 6.919359 2.344028 3.605184 4.795351 4.708685 31 C 5.605978 1.357526 4.059273 3.681915 3.680165 32 H 8.027210 6.925411 6.840151 4.788860 3.125870 33 H 6.817606 3.433975 5.039785 4.293915 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221749 35 H 2.845340 2.276340 6.218720 3.354444 4.120133 36 H 2.454349 7.240260 10.612939 6.055109 6.874772 37 H 4.424469 8.703792 11.370055 6.580966 7.283194 38 H 6.770437 10.780645 12.692958 7.986087 8.780125 39 H 7.115401 9.737008 9.783817 5.805837 7.448802 40 H 4.918651 7.365351 7.994592 3.638738 5.615853 41 H 6.570627 4.507643 2.585363 2.258271 3.774906 42 H 8.864407 4.503506 2.589255 5.988862 6.112939 43 H 7.354131 2.554271 4.505625 5.761816 5.435898 44 H 4.186245 2.294825 6.136811 3.358537 2.074346 45 H 3.532778 3.821738 6.767375 2.726181 2.042325 46 H 4.196419 4.643693 5.470447 2.617546 5.175025 47 H 3.436258 4.390956 6.571118 3.936941 5.960282 48 H 4.593230 3.475727 4.882341 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421718 0.000000 9 N 9.140554 11.220757 7.629017 0.000000 10 C 1.317434 1.358423 5.724899 9.903799 0.000000 11 C 2.200994 1.318668 5.660006 11.303675 2.087024 12 C 2.437581 3.602458 3.365350 10.022217 3.475125 13 C 3.303474 4.415657 2.969722 10.005793 4.296299 14 C 4.612444 5.899013 2.477097 10.046991 5.730593 15 C 5.741399 6.934310 3.180421 10.373501 6.784850 16 C 4.718840 6.436030 1.300248 8.886053 5.988518 17 C 6.051458 8.058602 2.302734 7.749851 7.363964 18 C 5.247960 7.370258 1.381593 6.857718 6.549608 19 C 8.214375 10.353484 6.488914 1.157220 9.063314 20 C 5.621263 7.855856 2.467293 5.384142 6.838753 21 C 6.523848 8.771620 3.729672 4.825820 7.696257 22 C 7.239449 9.484566 4.874557 3.504900 8.302548 23 C 7.161422 9.367073 5.086922 2.591465 8.131499 24 C 6.346324 8.512007 4.253890 3.506461 7.319887 25 C 5.523831 7.717484 2.875532 4.827909 6.632531 26 C 4.034163 4.378967 4.429817 11.345654 4.667249 27 C 4.409636 4.486981 5.192896 11.526333 4.793359 28 C 5.493255 5.065060 6.538875 12.842706 5.642447 29 C 6.183144 5.524640 7.208201 13.923977 6.315773 30 C 5.922256 5.433287 6.683942 13.784518 6.220306 31 C 4.914834 4.879237 5.358007 12.559790 5.444244 32 H 2.098004 2.150684 6.344561 9.601207 1.080948 33 H 3.229866 2.145189 6.157202 12.251875 3.146155 34 H 3.230474 5.010937 1.933014 8.156673 4.366464 35 H 5.091320 6.136739 3.316961 10.938493 6.148906 36 H 6.924946 8.953031 3.344975 7.700965 8.222036 37 H 6.892924 9.094252 4.065645 5.629524 8.089932 38 H 8.066785 10.291217 5.831111 3.485881 9.097261 39 H 6.604235 8.657404 4.894089 3.488858 7.457325 40 H 5.119172 7.208120 2.530721 5.641237 6.206022 41 H 4.201988 4.550506 4.944998 10.729442 4.595760 42 H 7.129322 6.249620 8.280944 14.926805 7.140261 43 H 6.715128 6.103002 7.438729 14.689734 6.986864 44 H 3.263700 3.958504 4.077596 10.951245 4.120688 45 H 2.520376 4.181391 2.755492 9.195454 3.746159 46 H 5.635922 6.957636 3.005703 9.656272 6.662363 47 H 6.638056 7.923502 3.472887 10.549276 7.743678 48 H 6.092832 6.951968 4.187343 11.338532 6.995831 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976450 2.526698 1.506845 2.481719 17 C 7.236340 4.808031 4.826087 3.916754 4.665901 18 C 6.680747 4.390955 4.277089 3.673236 4.351178 19 C 10.349765 8.951816 8.927774 8.921264 9.276823 20 C 7.383740 5.363034 5.287829 4.937675 5.488933 21 C 8.362300 6.396936 6.525168 6.143800 6.775061 22 C 9.233763 7.471599 7.589846 7.341021 7.892035 23 C 9.233200 7.660969 7.624629 7.539662 7.941799 24 C 8.356052 6.823516 6.599960 6.600223 6.884438 25 C 7.388644 5.631529 5.348162 5.240416 5.573905 26 C 3.311829 2.515273 1.525466 2.537207 2.998825 27 C 3.728507 3.582608 2.535950 3.621159 3.663566 28 C 4.389204 4.717836 3.805916 4.764107 4.653953 29 C 4.697240 5.075126 4.347948 5.118543 5.094462 30 C 4.367893 4.385602 3.844190 4.417132 4.637190 31 C 3.678103 3.103677 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222115 6.633790 7.634828 33 H 1.080397 2.862560 3.591022 4.876495 5.919302 34 H 4.378175 2.658184 1.930825 2.489938 3.085997 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159773 5.769105 5.885543 4.952577 5.662555 37 H 8.604623 6.548547 6.813260 6.306127 7.047892 38 H 10.066958 8.330090 8.549215 8.270339 8.869593 39 H 8.604202 7.280107 6.942030 7.076629 7.227354 40 H 6.845702 5.148812 4.635747 4.618393 4.802838 41 H 4.016017 3.827847 2.732285 3.865170 3.817036 42 H 5.527468 6.121990 5.430737 6.168616 6.057673 43 H 5.013223 5.061997 4.689608 5.088482 5.348193 44 H 2.725997 1.089814 2.184531 2.816711 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069628 4.220290 2.781829 2.168653 1.091192 47 H 6.848158 4.712034 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245451 6.566109 10.540951 7.384107 28 C 6.127901 8.532493 7.914709 11.877405 8.761555 29 C 6.575929 8.988850 8.556218 12.919439 9.553525 30 C 5.869397 8.216841 7.963501 12.729699 9.095427 31 C 4.530375 6.859196 6.612004 11.484814 7.766190 32 H 6.772564 7.962729 7.060506 8.854817 7.138093 33 H 5.741491 7.651095 7.229804 11.268236 8.081981 34 H 2.451169 4.201300 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723920 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672084 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021677 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786974 6.927987 42 H 7.639254 10.054214 9.631883 13.937847 10.623509 43 H 6.509479 8.771558 8.658742 13.616884 9.865587 44 H 3.391312 5.163523 5.013862 9.865004 6.126691 45 H 2.566224 3.952362 3.545704 8.111442 4.479857 46 H 2.769555 4.794071 4.199599 8.596574 5.102669 47 H 2.685486 4.465476 4.391186 9.443544 5.585742 48 H 3.436835 5.699228 5.407530 10.257515 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075599 9.032093 7.931295 6.723578 27 C 8.708502 9.616678 9.375175 8.161166 7.077491 28 C 10.088631 10.998331 10.734667 9.499884 8.439011 29 C 10.842943 11.851618 11.714370 10.535081 9.393702 30 C 10.318474 11.425879 11.450526 10.366119 9.137303 31 C 8.964456 10.094441 10.178190 9.144783 7.885517 32 H 7.904245 8.342072 8.066696 7.310052 6.814898 33 H 9.087714 10.044242 10.101200 9.207092 8.159298 34 H 5.113545 6.002991 5.845743 4.732423 3.546454 35 H 6.797441 8.066003 8.394746 7.543185 6.170653 36 H 2.929041 4.246079 5.260283 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388608 2.140990 1.082824 41 H 8.271303 9.065232 8.692096 7.425254 6.442470 42 H 11.919790 12.917799 12.752303 11.552661 10.432634 43 H 11.041167 12.200672 12.309053 11.271461 10.010177 44 H 7.081476 8.234123 8.545218 7.775772 6.546554 45 H 5.411422 6.506039 6.802096 6.089272 4.906380 46 H 6.455906 7.444828 7.324653 6.170912 4.939779 47 H 6.780477 7.938246 8.093225 7.130922 5.817630 48 H 7.837399 8.942070 8.944589 7.837208 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638026 5.628032 6.451499 7.214080 7.222842 33 H 3.154590 3.663414 4.068311 4.068396 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092296 36 H 7.308898 8.320944 9.602675 10.028795 9.212815 37 H 8.334127 9.147346 10.513017 11.153251 10.504688 38 H 10.051033 10.637750 12.021086 12.844287 12.372092 39 H 8.156043 8.202213 9.488768 10.616714 10.588986 40 H 5.909365 6.146843 7.486508 8.491049 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968196 4.034063 45 H 3.460707 4.489026 5.708186 6.127789 5.421316 46 H 3.319656 3.649659 4.729938 5.436241 5.220047 47 H 4.008905 4.725185 5.635941 5.959919 5.408478 48 H 2.672603 3.194832 3.928991 4.239613 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482852 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996800 4.958502 0.000000 35 H 2.825993 7.126517 4.790432 3.490808 0.000000 36 H 7.857971 8.771450 8.579784 5.241505 5.210258 37 H 9.129041 8.364946 9.264294 5.641465 6.806734 38 H 11.025364 9.094131 10.880906 7.025236 8.932640 39 H 9.443121 7.358042 9.480512 5.016878 8.082115 40 H 7.133607 6.456027 7.577540 2.763004 5.631867 41 H 3.363282 5.287709 4.219935 3.180649 4.520109 42 H 3.383830 7.994864 4.832793 6.932983 6.050646 43 H 2.132291 8.009840 4.112014 6.554897 4.560611 44 H 2.795307 5.157571 2.687339 3.642212 2.566842 45 H 4.096930 4.596041 3.788579 2.556631 3.026869 46 H 4.243609 7.405489 6.247130 2.661309 3.059937 47 H 4.431360 8.590074 6.841759 3.892252 2.515895 48 H 3.072648 7.889568 5.747170 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708945 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821456 10.108616 7.363621 5.465909 42 H 11.090125 12.235555 13.915617 11.593430 9.509799 43 H 9.718457 11.143414 13.114940 11.547312 9.242505 44 H 6.059209 7.091789 9.038682 8.290301 6.108946 45 H 4.860852 5.513440 7.322378 6.659484 4.598420 46 H 5.801916 6.886819 8.469243 6.397732 4.060289 47 H 5.352700 6.962115 8.866994 7.550218 5.159908 48 H 6.692478 8.111261 9.929694 8.104833 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508144 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490950 6.390443 6.053686 4.763552 4.408173 47 H 4.893988 6.873574 5.987128 4.914531 4.827104 48 H 3.557200 5.135112 4.549724 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780534441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000011 -0.000007 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000199 -0.000000104 2 9 0.000000110 0.000000755 0.000000446 3 9 -0.000000017 0.000000675 0.000000211 4 8 -0.000000069 0.000000122 -0.000000060 5 7 0.000000077 -0.000000586 0.000000732 6 7 0.000000260 -0.000000178 0.000000401 7 7 0.000000752 -0.000000450 0.000000899 8 7 -0.000000038 -0.000000158 -0.000000030 9 7 -0.000000442 -0.000001497 -0.000000670 10 6 0.000000338 0.000000075 0.000000250 11 6 0.000000750 0.000000328 0.000000395 12 6 0.000000202 0.000000278 0.000000352 13 6 0.000000193 0.000000075 0.000000157 14 6 -0.000000052 0.000000431 -0.000000093 15 6 -0.000000186 0.000000455 -0.000000273 16 6 -0.000000203 0.000000227 -0.000000138 17 6 0.000000015 -0.000000147 -0.000000150 18 6 -0.000000229 -0.000000205 -0.000000226 19 6 -0.000000397 -0.000001265 -0.000000603 20 6 -0.000000234 -0.000000479 -0.000000474 21 6 -0.000000204 -0.000000651 -0.000000305 22 6 -0.000000361 -0.000000866 -0.000000333 23 6 -0.000000379 -0.000000990 -0.000000566 24 6 -0.000000354 -0.000000857 -0.000000615 25 6 -0.000000389 -0.000000558 -0.000000404 26 6 0.000000124 0.000000473 0.000000193 27 6 -0.000000016 0.000000496 0.000000188 28 6 0.000000259 0.000000669 -0.000000039 29 6 0.000000171 0.000000848 0.000000435 30 6 0.000000214 0.000000891 0.000000383 31 6 0.000000408 0.000000622 0.000000137 32 1 0.000000280 -0.000000581 0.000000515 33 1 0.000000378 0.000000237 0.000000512 34 1 -0.000000089 -0.000000005 -0.000000100 35 1 0.000000072 0.000000499 0.000000105 36 1 -0.000000185 -0.000000176 -0.000000238 37 1 -0.000000169 -0.000000592 -0.000000267 38 1 -0.000000264 -0.000001042 -0.000000454 39 1 -0.000000426 -0.000000904 -0.000000586 40 1 -0.000000317 -0.000000462 -0.000000398 41 1 0.000000029 0.000000282 0.000000047 42 1 0.000000259 0.000001017 0.000000368 43 1 0.000000339 0.000001036 0.000000486 44 1 0.000000323 0.000000256 0.000000451 45 1 0.000000191 -0.000000051 0.000000226 46 1 -0.000000251 0.000000405 -0.000000310 47 1 -0.000000248 0.000000630 -0.000000303 48 1 -0.000000158 0.000000720 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000096 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 166 DE= 2.32D-11 DEPred=-1.73D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00286 0.00385 0.00682 0.00835 Eigenvalues --- 0.00917 0.01143 0.01270 0.01663 0.01742 Eigenvalues --- 0.01837 0.01974 0.02036 0.02120 0.02137 Eigenvalues --- 0.02178 0.02191 0.02212 0.02229 0.02233 Eigenvalues --- 0.02240 0.02253 0.02263 0.02267 0.02281 Eigenvalues --- 0.02297 0.02310 0.02346 0.02390 0.02476 Eigenvalues --- 0.02523 0.03086 0.03353 0.03429 0.04454 Eigenvalues --- 0.04939 0.05066 0.05196 0.05557 0.05594 Eigenvalues --- 0.05624 0.06137 0.06666 0.07045 0.07295 Eigenvalues --- 0.07729 0.08481 0.08675 0.09638 0.12611 Eigenvalues --- 0.15002 0.15712 0.15869 0.15937 0.15976 Eigenvalues --- 0.15998 0.16003 0.16004 0.16014 0.16019 Eigenvalues --- 0.16053 0.16146 0.16368 0.17463 0.18171 Eigenvalues --- 0.19165 0.19461 0.21584 0.21971 0.22331 Eigenvalues --- 0.22906 0.22976 0.23552 0.23745 0.23843 Eigenvalues --- 0.24119 0.24469 0.24780 0.24963 0.25048 Eigenvalues --- 0.25110 0.25198 0.25769 0.26164 0.26901 Eigenvalues --- 0.28419 0.29335 0.29616 0.30185 0.31069 Eigenvalues --- 0.33104 0.33760 0.34364 0.34544 0.34712 Eigenvalues --- 0.34736 0.34985 0.35132 0.35478 0.35515 Eigenvalues --- 0.35539 0.35579 0.35598 0.35650 0.35656 Eigenvalues --- 0.36011 0.36131 0.36263 0.36557 0.37472 Eigenvalues --- 0.38675 0.40674 0.41032 0.42770 0.43285 Eigenvalues --- 0.43546 0.44330 0.45996 0.46163 0.46791 Eigenvalues --- 0.47306 0.47668 0.47840 0.47966 0.48526 Eigenvalues --- 0.48581 0.49502 0.50775 0.52079 0.52322 Eigenvalues --- 0.52842 0.53967 0.54709 0.58240 0.61301 Eigenvalues --- 0.67363 0.69058 1.30760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.18381104D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32759 0.67241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04270 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.254279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927025 6.670894 2 9 0 -1.997759 10.815088 2.821744 3 9 0 2.359745 9.388043 -0.061911 4 8 0 1.085625 8.421243 4.461236 5 7 0 1.126769 11.192986 5.092108 6 7 0 2.133663 10.914658 5.950895 7 7 0 2.715832 12.606087 4.574909 8 7 0 -0.490484 7.381935 6.489619 9 7 0 3.766031 4.254068 11.994201 10 6 0 3.058698 11.785223 5.601523 11 6 0 1.495597 12.200618 4.282497 12 6 0 -0.102816 10.427999 5.112368 13 6 0 -0.055576 9.191729 4.175585 14 6 0 -1.349482 8.336413 4.371341 15 6 0 -1.363213 7.113827 3.443058 16 6 0 -1.475574 7.878474 5.801367 17 6 0 -2.192672 7.231320 8.033139 18 6 0 -0.873234 7.015050 7.765431 19 6 0 2.984003 4.723199 11.281805 20 6 0 0.122014 6.432875 8.683170 21 6 0 -0.114143 6.374125 10.060771 22 6 0 0.817846 5.812389 10.915236 23 6 0 2.013698 5.303862 10.399537 24 6 0 2.264834 5.364888 9.026415 25 6 0 1.323773 5.925794 8.179831 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174698 9.300939 1.960739 28 6 0 1.276530 9.742010 0.653131 29 6 0 0.310461 10.530603 0.055138 30 6 0 -0.801525 10.887480 0.807234 31 6 0 -0.900508 10.445490 2.113003 32 1 0 4.012325 11.835291 6.108017 33 1 0 0.851234 12.602834 3.514202 34 1 0 0.925570 7.985653 5.320494 35 1 0 -2.207849 8.969389 4.137411 36 1 0 -2.742828 7.006219 8.933927 37 1 0 -1.027319 6.785517 10.475285 38 1 0 0.628417 5.772813 11.981487 39 1 0 3.192711 4.971067 8.628291 40 1 0 1.513358 5.968211 7.114577 41 1 0 1.952444 8.686514 2.392893 42 1 0 0.429442 10.854610 -0.971500 43 1 0 -1.592429 11.502717 0.395394 44 1 0 -0.928571 11.082710 4.834562 45 1 0 -0.245219 10.104493 6.142784 46 1 0 -0.478086 6.499645 3.616354 47 1 0 -2.251509 6.506130 3.627332 48 1 0 -1.372642 7.422595 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476889 3.880726 5.598390 2.842931 0.000000 6 N 5.963108 5.183643 6.207697 3.087813 1.352338 7 N 7.660941 5.338465 5.655325 4.492596 2.188486 8 N 2.551573 5.245162 7.420972 2.771032 4.369514 9 N 9.342946 12.665000 13.178968 9.016401 10.136724 10 C 7.242478 5.851162 6.189466 4.063205 2.083890 11 C 6.630849 4.032001 5.247019 3.805746 1.344183 12 C 4.116095 2.997934 5.823992 2.421454 1.448272 13 C 4.044521 2.870585 4.881464 1.406267 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848549 15 C 3.699065 3.806312 5.596186 2.956828 5.055583 16 C 1.735330 4.215986 7.167044 2.941138 4.273316 17 C 1.718774 6.327719 9.534453 4.992158 5.946692 18 C 2.540405 6.335999 8.794916 4.090503 5.348067 19 C 8.188604 11.554294 12.281302 7.987462 9.144387 20 C 3.985330 7.619288 9.498258 4.765173 6.046810 21 C 4.700655 8.699062 10.847697 6.081523 7.031991 22 C 6.073185 9.922663 11.647340 6.966487 7.934423 23 C 6.759169 10.192563 11.235755 6.770731 7.977294 24 C 6.291674 9.293671 9.939440 5.618959 7.123250 25 C 4.977411 7.977899 8.999262 4.484632 6.108695 26 C 5.271427 2.370688 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832707 3.614266 2.349193 4.946107 5.145501 30 C 6.919361 2.344028 3.605184 4.795351 4.708694 31 C 5.605979 1.357526 4.059273 3.681915 3.680173 32 H 8.027190 6.925425 6.840180 4.788861 3.125870 33 H 6.817613 3.433991 5.039749 4.293893 2.133864 34 H 4.129598 4.774444 5.744027 0.976566 3.221743 35 H 2.845340 2.276340 6.218722 3.354444 4.120134 36 H 2.454349 7.240262 10.612938 6.055106 6.874763 37 H 4.424470 8.703785 11.370042 6.580951 7.283163 38 H 6.770438 10.780642 12.692945 7.986076 8.780101 39 H 7.115400 9.737020 9.783820 5.805848 7.448825 40 H 4.918649 7.365363 7.994599 3.638755 5.615880 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112946 43 H 7.354133 2.554271 4.505625 5.761816 5.435908 44 H 4.186250 2.294825 6.136805 3.358537 2.074346 45 H 3.532768 3.821734 6.767377 2.726185 2.042324 46 H 4.196423 4.643690 5.470445 2.617548 5.175023 47 H 3.436263 4.390954 6.571119 3.936942 5.960281 48 H 4.593233 3.475723 4.882343 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421709 0.000000 9 N 9.140549 11.220741 7.629016 0.000000 10 C 1.317434 1.358423 5.724889 9.903784 0.000000 11 C 2.200994 1.318668 5.660001 11.303668 2.087024 12 C 2.437581 3.602458 3.365355 10.022226 3.475125 13 C 3.303479 4.415654 2.969722 10.005795 4.296302 14 C 4.612444 5.899011 2.477097 10.046990 5.730592 15 C 5.741403 6.934307 3.180419 10.373495 6.784851 16 C 4.718831 6.436024 1.300248 8.886052 5.988509 17 C 6.051437 8.058591 2.302734 7.749850 7.363944 18 C 5.247944 7.370246 1.381593 6.857718 6.549590 19 C 8.214369 10.353468 6.488913 1.157220 9.063298 20 C 5.621249 7.855842 2.467293 5.384142 6.838734 21 C 6.523814 8.771590 3.729671 4.825820 7.696219 22 C 7.239420 9.484537 4.874555 3.504900 8.302512 23 C 7.161413 9.367058 5.086922 2.591465 8.131482 24 C 6.346336 8.512007 4.253891 3.506461 7.319891 25 C 5.523843 7.717487 2.875533 4.827909 6.632536 26 C 4.034176 4.378971 4.429817 11.345654 4.667261 27 C 4.409654 4.486979 5.192895 11.526329 4.793373 28 C 5.493276 5.065063 6.538874 12.842702 5.642466 29 C 6.183163 5.524651 7.208201 13.923974 6.315795 30 C 5.922273 5.433303 6.683943 13.784518 6.220327 31 C 4.914848 4.879250 5.358008 12.559791 5.444260 32 H 2.098004 2.150684 6.344548 9.601185 1.080948 33 H 3.229866 2.145189 6.157199 12.251870 3.146155 34 H 3.230474 5.010923 1.933012 8.156672 4.366457 35 H 5.091318 6.136743 3.316961 10.938493 6.148907 36 H 6.924922 8.953018 3.344975 7.700964 8.222013 37 H 6.892874 9.094210 4.065642 5.629525 8.089879 38 H 8.066746 10.291178 5.831109 3.485881 9.097213 39 H 6.604265 8.657416 4.894091 3.488858 7.457346 40 H 5.119207 7.208138 2.530725 5.641237 6.206048 41 H 4.202005 4.550495 4.944996 10.729436 4.595770 42 H 7.129343 6.249632 8.280944 14.926801 7.140284 43 H 6.715144 6.103022 7.438730 14.689735 6.986885 44 H 3.263697 3.958507 4.077606 10.951259 4.120688 45 H 2.520371 4.181391 2.755498 9.195470 3.746156 46 H 5.635926 6.957627 3.005701 9.656265 6.662362 47 H 6.638056 7.923500 3.472884 10.549268 7.743678 48 H 6.092840 6.951968 4.187341 11.338527 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799421 2.545197 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976451 2.526698 1.506845 2.481720 17 C 7.236336 4.808030 4.826086 3.916754 4.665903 18 C 6.680741 4.390958 4.277089 3.673235 4.351177 19 C 10.349757 8.951824 8.927775 8.921263 9.276818 20 C 7.383733 5.363039 5.287829 4.937674 5.488931 21 C 8.362280 6.396930 6.525161 6.143798 6.775061 22 C 9.233745 7.471596 7.589842 7.341020 7.892034 23 C 9.233193 7.660976 7.624630 7.539661 7.941794 24 C 8.356057 6.823534 6.599967 6.600224 6.884431 25 C 7.388650 5.631548 5.348170 5.240417 5.573897 26 C 3.311826 2.515273 1.525467 2.537207 2.998825 27 C 3.728495 3.582607 2.535950 3.621160 3.663567 28 C 4.389195 4.717835 3.805916 4.764108 4.653953 29 C 4.697239 5.075126 4.347948 5.118543 5.094462 30 C 4.367900 4.385601 3.844190 4.417132 4.637189 31 C 3.678111 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222119 6.633789 7.634830 33 H 1.080397 2.862560 3.591012 4.876493 5.919293 34 H 4.378162 2.658185 1.930825 2.489937 3.085997 35 H 4.917052 2.740301 2.164064 1.091867 2.153751 36 H 8.159769 5.769104 5.885541 4.952577 5.662557 37 H 8.604594 6.548531 6.813248 6.306124 7.047895 38 H 10.066933 8.330081 8.549207 8.270336 8.869593 39 H 8.604216 7.280132 6.942042 7.076631 7.227344 40 H 6.845721 5.148841 4.635763 4.618396 4.802827 41 H 4.015998 3.827847 2.732284 3.865171 3.817037 42 H 5.527468 6.121989 5.430737 6.168617 6.057673 43 H 5.013236 5.061997 4.689608 5.088483 5.348192 44 H 2.726001 1.089814 2.184532 2.816715 4.228147 45 H 3.299220 1.089354 2.176918 2.735601 4.181209 46 H 6.069618 4.220291 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933510 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295908 6.771166 27 C 4.878296 7.245449 6.566107 10.540947 7.384105 28 C 6.127901 8.532493 7.914708 11.877401 8.761552 29 C 6.575930 8.988850 8.556217 12.919436 9.553523 30 C 5.869397 8.216842 7.963502 12.729699 9.095427 31 C 4.530375 6.859197 6.612004 11.484815 7.766191 32 H 6.772552 7.962702 7.060484 8.854794 7.138068 33 H 5.741492 7.651099 7.229804 11.268230 8.081979 34 H 2.451167 4.201296 3.186767 7.100562 3.790040 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672084 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782504 4.021674 2.686132 4.591149 2.147611 41 H 4.901218 7.149262 6.296222 9.786968 6.927983 42 H 7.639254 10.054215 9.631882 13.937844 10.623507 43 H 6.509481 8.771560 8.658743 13.616885 9.865589 44 H 3.391320 5.163531 5.013872 9.865018 6.126702 45 H 2.566222 3.952358 3.545707 8.111457 4.479866 46 H 2.769555 4.794074 4.199598 8.596567 5.102666 47 H 2.685486 4.465478 4.391184 9.443537 5.585738 48 H 3.436835 5.699229 5.407530 10.257510 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075593 9.032092 7.931300 6.723583 27 C 8.708494 9.616669 9.375171 8.161168 7.077494 28 C 10.088622 10.998323 10.734663 9.499885 8.439013 29 C 10.842937 11.851612 11.714368 10.535084 9.393705 30 C 10.318469 11.425875 11.450526 10.366123 9.137308 31 C 8.964452 10.094437 10.178191 9.144789 7.885523 32 H 7.904197 8.342026 8.066672 7.310053 6.814900 33 H 9.087702 10.044230 10.101195 9.207096 8.159304 34 H 5.113536 6.002984 5.845741 4.732429 3.546461 35 H 6.797440 8.066001 8.394746 7.543187 6.170655 36 H 2.929045 4.246082 5.260283 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271292 9.065221 8.692090 7.425255 6.442472 42 H 11.919783 12.917792 12.752300 11.552663 10.432637 43 H 11.041164 12.200669 12.309054 11.271466 10.010183 44 H 7.081478 8.234127 8.545231 7.775793 6.546576 45 H 5.411418 6.506040 6.802110 6.089298 4.906406 46 H 6.455906 7.444826 7.324647 6.170903 4.939770 47 H 6.780479 7.938247 8.093219 7.130910 5.817618 48 H 7.837398 8.942068 8.944585 7.837201 6.554272 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638041 5.628053 6.451525 7.214108 7.222866 33 H 3.154575 3.663385 4.068281 4.068378 3.605791 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092298 36 H 7.308897 8.320943 9.602675 10.028796 9.212816 37 H 8.334116 9.147333 10.513005 11.153240 10.504679 38 H 10.051025 10.637739 12.021074 12.844277 12.372085 39 H 8.156052 8.202220 9.488774 10.616720 10.588994 40 H 5.909377 6.146853 7.486516 8.491057 8.327092 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913686 4.968190 4.034058 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649658 4.729936 5.436238 5.220044 47 H 4.008904 4.725186 5.635942 5.959919 5.408478 48 H 2.672602 3.194834 3.928992 4.239613 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482871 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996795 4.958485 0.000000 35 H 2.825994 7.126517 4.790439 3.490807 0.000000 36 H 7.857973 8.771419 8.579790 5.241501 5.210259 37 H 9.129033 8.364882 9.264276 5.641451 6.806731 38 H 11.025357 9.094071 10.880889 7.025225 8.932638 39 H 9.443131 7.358065 9.480522 5.016889 8.082118 40 H 7.133618 6.456053 7.577554 2.763023 5.631870 41 H 3.363282 5.287727 4.219900 3.180649 4.520110 42 H 3.383830 7.994895 4.832775 6.932983 6.050648 43 H 2.132291 8.009864 4.112020 6.554897 4.560613 44 H 2.795303 5.157569 2.687347 3.642216 2.566846 45 H 4.096928 4.596036 3.788583 2.556637 3.026863 46 H 4.243606 7.405491 6.247115 2.661309 3.059937 47 H 4.431360 8.590073 6.841755 3.892251 2.515895 48 H 3.072645 7.889577 5.747160 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282188 4.950988 4.296781 0.000000 40 H 4.743692 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821442 10.108603 7.363627 5.465919 42 H 11.090126 12.235545 13.915608 11.593435 9.509806 43 H 9.718460 11.143407 13.114935 11.547321 9.242515 44 H 6.059217 7.091782 9.038682 8.290328 6.108976 45 H 4.860847 5.513423 7.322373 6.659517 4.598456 46 H 5.801918 6.886822 8.469244 6.397720 4.060275 47 H 5.352703 6.962123 8.866997 7.550201 5.159889 48 H 6.692480 8.111262 9.929694 8.104825 5.718818 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967125 4.508140 0.000000 45 H 4.571878 7.185464 6.066506 1.770685 0.000000 46 H 3.490950 6.390441 6.053683 4.763555 4.408175 47 H 4.893989 6.873575 5.987127 4.914535 4.827102 48 H 3.557203 5.135111 4.549721 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781172065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000008 0.000005 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000194 -0.000000081 2 9 0.000000272 0.000000716 0.000000388 3 9 0.000000047 0.000000637 0.000000136 4 8 -0.000000033 0.000000077 -0.000000039 5 7 0.000000350 -0.000000021 0.000000457 6 7 0.000000321 -0.000000412 0.000000182 7 7 0.000000493 -0.000000049 0.000000674 8 7 -0.000000128 -0.000000045 -0.000000176 9 7 -0.000000421 -0.000001492 -0.000000639 10 6 0.000000446 -0.000000399 0.000000546 11 6 0.000000305 0.000000062 0.000000642 12 6 0.000000228 0.000000180 0.000000313 13 6 0.000000088 0.000000238 0.000000133 14 6 -0.000000034 0.000000396 -0.000000035 15 6 -0.000000184 0.000000511 -0.000000224 16 6 -0.000000065 0.000000159 -0.000000076 17 6 -0.000000140 -0.000000120 -0.000000184 18 6 -0.000000181 -0.000000221 -0.000000266 19 6 -0.000000612 -0.000001148 -0.000000805 20 6 -0.000000243 -0.000000490 -0.000000351 21 6 -0.000000235 -0.000000747 -0.000000288 22 6 -0.000000243 -0.000001017 -0.000000468 23 6 -0.000000307 -0.000001023 -0.000000487 24 6 -0.000000340 -0.000000766 -0.000000400 25 6 -0.000000252 -0.000000526 -0.000000416 26 6 0.000000143 0.000000462 0.000000178 27 6 0.000000054 0.000000455 0.000000119 28 6 0.000000142 0.000000654 0.000000159 29 6 0.000000215 0.000000862 0.000000344 30 6 0.000000270 0.000000899 0.000000369 31 6 0.000000196 0.000000686 0.000000321 32 1 0.000000423 -0.000000571 0.000000488 33 1 0.000000477 0.000000279 0.000000698 34 1 -0.000000067 -0.000000046 -0.000000086 35 1 0.000000055 0.000000518 0.000000088 36 1 -0.000000172 -0.000000189 -0.000000225 37 1 -0.000000216 -0.000000685 -0.000000281 38 1 -0.000000326 -0.000001126 -0.000000475 39 1 -0.000000407 -0.000000792 -0.000000584 40 1 -0.000000281 -0.000000361 -0.000000417 41 1 -0.000000004 0.000000283 0.000000018 42 1 0.000000249 0.000001023 0.000000372 43 1 0.000000338 0.000001058 0.000000493 44 1 0.000000324 0.000000231 0.000000434 45 1 0.000000197 -0.000000044 0.000000243 46 1 -0.000000258 0.000000396 -0.000000319 47 1 -0.000000255 0.000000611 -0.000000310 48 1 -0.000000151 0.000000704 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000098 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 167 DE= -4.55D-13 DEPred=-4.25D-11 R= 1.07D-02 Trust test= 1.07D-02 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00383 0.00473 0.00722 0.00872 Eigenvalues --- 0.00917 0.01127 0.01264 0.01668 0.01753 Eigenvalues --- 0.01836 0.01977 0.02063 0.02120 0.02139 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02295 0.02310 0.02349 0.02408 0.02506 Eigenvalues --- 0.02539 0.03092 0.03356 0.03428 0.04437 Eigenvalues --- 0.04934 0.05151 0.05192 0.05556 0.05593 Eigenvalues --- 0.05623 0.06139 0.06668 0.07092 0.07336 Eigenvalues --- 0.07620 0.08483 0.08684 0.09614 0.12625 Eigenvalues --- 0.15000 0.15707 0.15869 0.15931 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16018 Eigenvalues --- 0.16050 0.16141 0.16306 0.17465 0.18204 Eigenvalues --- 0.19169 0.19387 0.21470 0.21966 0.22289 Eigenvalues --- 0.22872 0.22978 0.23503 0.23666 0.23884 Eigenvalues --- 0.24123 0.24355 0.24776 0.24958 0.25046 Eigenvalues --- 0.25120 0.25141 0.25767 0.26159 0.26799 Eigenvalues --- 0.28287 0.29331 0.29623 0.30169 0.31027 Eigenvalues --- 0.33110 0.33753 0.34353 0.34537 0.34711 Eigenvalues --- 0.34734 0.34975 0.35129 0.35474 0.35512 Eigenvalues --- 0.35537 0.35577 0.35598 0.35643 0.35653 Eigenvalues --- 0.36008 0.36107 0.36256 0.36531 0.37442 Eigenvalues --- 0.38644 0.40698 0.40931 0.42758 0.43232 Eigenvalues --- 0.43551 0.44168 0.45996 0.46162 0.46733 Eigenvalues --- 0.47307 0.47560 0.47821 0.47940 0.48272 Eigenvalues --- 0.48582 0.49492 0.50765 0.51907 0.52297 Eigenvalues --- 0.52694 0.53943 0.54616 0.57593 0.61031 Eigenvalues --- 0.67157 0.67618 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.31688072D-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= 2.84213439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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-0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 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 0.000033 0.000004 NO Predicted change in Energy=-5.378153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927015 6.670889 2 9 0 -1.997745 10.815104 2.821762 3 9 0 2.359731 9.388033 -0.061922 4 8 0 1.085626 8.421224 4.461227 5 7 0 1.126784 11.192979 5.092099 6 7 0 2.133708 10.914632 5.950845 7 7 0 2.715824 12.606102 4.574887 8 7 0 -0.490485 7.381935 6.489622 9 7 0 3.766024 4.254089 11.994221 10 6 0 3.058727 11.785210 5.601467 11 6 0 1.495581 12.200636 4.282504 12 6 0 -0.102797 10.427986 5.112376 13 6 0 -0.055570 9.191722 4.175586 14 6 0 -1.349481 8.336414 4.371343 15 6 0 -1.363222 7.113830 3.443057 16 6 0 -1.475575 7.878472 5.801368 17 6 0 -2.192679 7.231309 8.033134 18 6 0 -0.873239 7.015045 7.765431 19 6 0 2.983997 4.723215 11.281822 20 6 0 0.122008 6.432874 8.683174 21 6 0 -0.114173 6.374083 10.060769 22 6 0 0.817815 5.812352 10.915238 23 6 0 2.013693 5.303872 10.399549 24 6 0 2.264852 5.364939 9.026434 25 6 0 1.323791 5.925839 8.179846 26 6 0 0.065315 9.651159 2.725982 27 6 0 1.174695 9.300930 1.960735 28 6 0 1.276522 9.742006 0.653128 29 6 0 0.310457 10.530609 0.055143 30 6 0 -0.801521 10.887493 0.807246 31 6 0 -0.900501 10.445498 2.113014 32 1 0 4.012371 11.835268 6.107931 33 1 0 0.851192 12.602871 3.514242 34 1 0 0.925574 7.985638 5.320488 35 1 0 -2.207845 8.969395 4.137416 36 1 0 -2.742838 7.006205 8.933920 37 1 0 -1.027369 6.785438 10.475277 38 1 0 0.628367 5.772744 11.981485 39 1 0 3.192748 4.971154 8.628317 40 1 0 1.513395 5.968286 7.114596 41 1 0 1.952437 8.686498 2.392881 42 1 0 0.429435 10.854619 -0.971495 43 1 0 -1.592422 11.502738 0.395413 44 1 0 -0.928558 11.082697 4.834585 45 1 0 -0.245183 10.104474 6.142792 46 1 0 -0.478100 6.499640 3.616351 47 1 0 -2.251522 6.506139 3.627330 48 1 0 -1.372649 7.422600 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650611 4.233874 4.797598 0.000000 5 N 5.476907 3.880709 5.598386 2.842942 0.000000 6 N 5.963147 5.183625 6.207654 3.087802 1.352338 7 N 7.660958 5.338432 5.655332 4.492624 2.188487 8 N 2.551573 5.245158 7.420977 2.771035 4.369518 9 N 9.342947 12.664989 13.178984 9.016404 10.136719 10 C 7.242512 5.851135 6.189429 4.063210 2.083890 11 C 6.630855 4.031972 5.247050 3.805780 1.344183 12 C 4.116105 2.997933 5.823994 2.421454 1.448273 13 C 4.044525 2.870584 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438241 3.848551 15 C 3.699056 3.806318 5.596183 2.956824 5.055584 16 C 1.735330 4.215984 7.167044 2.941140 4.273323 17 C 1.718774 6.327716 9.534456 4.992164 5.946710 18 C 2.540405 6.335995 8.794921 4.090508 5.348078 19 C 8.188605 11.554284 12.281318 7.987465 9.144384 20 C 3.985330 7.619281 9.498267 4.765179 6.046817 21 C 4.700652 8.699066 10.847718 6.081544 7.032028 22 C 6.073184 9.922664 11.647362 6.966505 7.934454 23 C 6.759170 10.192554 11.235769 6.770735 7.977294 24 C 6.291676 9.293653 9.939442 5.618947 7.123219 25 C 4.977414 7.977880 8.999261 4.484617 6.108663 26 C 5.271428 2.370688 3.620220 2.358994 3.017024 27 C 6.426981 3.619180 2.345856 2.652222 3.658905 28 C 7.589224 4.071282 1.345338 4.035162 4.672495 29 C 7.832705 3.614266 2.349193 4.946107 5.145488 30 C 6.919358 2.344028 3.605184 4.795351 4.708678 31 C 5.605978 1.357526 4.059273 3.681915 3.680158 32 H 8.027233 6.925398 6.840122 4.788858 3.125870 33 H 6.817602 3.433960 5.039824 4.293939 2.133865 34 H 4.129606 4.774443 5.744029 0.976566 3.221752 35 H 2.845340 2.276341 6.218718 3.354444 4.120132 36 H 2.454348 7.240259 10.612940 6.055113 6.874783 37 H 4.424466 8.703800 11.370071 6.580983 7.283228 38 H 6.770435 10.780649 12.692974 7.986101 8.780149 39 H 7.115404 9.736994 9.783813 5.805823 7.448769 40 H 4.918655 7.365336 7.994584 3.638716 5.615815 41 H 6.570628 4.507643 2.585363 2.258271 3.774908 42 H 8.864405 4.503506 2.589255 5.988863 6.112933 43 H 7.354130 2.554271 4.505625 5.761816 5.435889 44 H 4.186244 2.294826 6.136817 3.358537 2.074345 45 H 3.532791 3.821742 6.767374 2.726178 2.042326 46 H 4.196414 4.643696 5.470447 2.617544 5.175028 47 H 3.436250 4.390959 6.571115 3.936940 5.960282 48 H 4.593226 3.475732 4.882337 3.362089 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433578 6.421725 0.000000 9 N 9.140551 11.220764 7.629017 0.000000 10 C 1.317434 1.358423 5.724907 9.903805 0.000000 11 C 2.200994 1.318668 5.660009 11.303676 2.087024 12 C 2.437582 3.602458 3.365344 10.022204 3.475126 13 C 3.303468 4.415661 2.969721 10.005791 4.296297 14 C 4.612444 5.899015 2.477097 10.046992 5.730594 15 C 5.741395 6.934314 3.180425 10.373509 6.784848 16 C 4.718848 6.436036 1.300248 8.886053 5.988527 17 C 6.051481 8.058615 2.302734 7.749851 7.363986 18 C 5.247974 7.370270 1.381593 6.857718 6.549624 19 C 8.214375 10.353492 6.488914 1.157220 9.063321 20 C 5.621273 7.855867 2.467294 5.384142 6.838768 21 C 6.523882 8.771650 3.729675 4.825820 7.696296 22 C 7.239477 9.484594 4.874559 3.504900 8.302583 23 C 7.161424 9.367082 5.086923 2.591465 8.131508 24 C 6.346301 8.511997 4.253889 3.506461 7.319871 25 C 5.523809 7.717474 2.875530 4.827909 6.632516 26 C 4.034148 4.378965 4.429817 11.345654 4.667237 27 C 4.409617 4.486985 5.192898 11.526337 4.793345 28 C 5.493234 5.065060 6.538877 12.842712 5.642428 29 C 6.183124 5.524632 7.208202 13.923981 6.315752 30 C 5.922239 5.433273 6.683942 13.784518 6.220287 31 C 4.914820 4.879225 5.358006 12.559788 5.444228 32 H 2.098004 2.150684 6.344571 9.601217 1.080948 33 H 3.229866 2.145189 6.157203 12.251875 3.146155 34 H 3.230471 5.010949 1.933017 8.156673 4.366468 35 H 5.091321 6.136736 3.316960 10.938492 6.148905 36 H 6.924972 8.953045 3.344975 7.700966 8.222061 37 H 6.892977 9.094297 4.065649 5.629524 8.089990 38 H 8.066826 10.291256 5.831114 3.485881 9.097309 39 H 6.604192 8.657377 4.894087 3.488859 7.457288 40 H 5.119125 7.208090 2.530717 5.641236 6.205982 41 H 4.201969 4.550518 4.945001 10.729448 4.595750 42 H 7.129302 6.249610 8.280945 14.926809 7.140239 43 H 6.715113 6.102984 7.438728 14.689732 6.986844 44 H 3.263703 3.958501 4.077584 10.951227 4.120689 45 H 2.520382 4.181392 2.755483 9.195434 3.746162 46 H 5.635916 6.957645 3.005708 9.656283 6.662363 47 H 6.638055 7.923506 3.472892 10.549287 7.743678 48 H 6.092824 6.951969 4.187346 11.338540 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386896 1.551823 0.000000 14 C 4.799425 2.545197 1.563355 0.000000 15 C 5.895169 3.919047 2.562067 1.535127 0.000000 16 C 5.460385 2.976449 2.526698 1.506845 2.481719 17 C 7.236346 4.808033 4.826089 3.916753 4.665898 18 C 6.680752 4.390952 4.277090 3.673236 4.351179 19 C 10.349766 8.951803 8.927772 8.921265 9.276831 20 C 7.383744 5.363028 5.287828 4.937675 5.488937 21 C 8.362319 6.396942 6.525175 6.143802 6.775062 22 C 9.233780 7.471601 7.589852 7.341024 7.892038 23 C 9.233202 7.660958 7.624627 7.539663 7.941806 24 C 8.356040 6.823493 6.599951 6.600223 6.884449 25 C 7.388630 5.631506 5.348151 5.240415 5.573915 26 C 3.311835 2.515273 1.525466 2.537206 2.998826 27 C 3.728521 3.582608 2.535950 3.621158 3.663566 28 C 4.389216 4.717837 3.805916 4.764106 4.653952 29 C 4.697243 5.075127 4.347948 5.118542 5.094463 30 C 4.367888 4.385602 3.844190 4.417131 4.637191 31 C 3.678098 3.103677 2.557356 3.122478 3.617063 32 H 3.130480 4.461634 5.222110 6.633791 7.634824 33 H 1.080397 2.862559 3.591035 4.876498 5.919313 34 H 4.378188 2.658181 1.930825 2.489940 3.085998 35 H 4.917044 2.740303 2.164064 1.091867 2.153751 36 H 8.159778 5.769108 5.885545 4.952576 5.662552 37 H 8.604655 6.548565 6.813274 6.306132 7.047890 38 H 10.066984 8.330099 8.549224 8.270342 8.869593 39 H 8.604178 7.280074 6.942015 7.076628 7.227368 40 H 6.845673 5.148775 4.635727 4.618390 4.802853 41 H 4.016038 3.827848 2.732285 3.865169 3.817034 42 H 5.527471 6.121991 5.430737 6.168616 6.057673 43 H 5.013213 5.061997 4.689608 5.088482 5.348195 44 H 2.725992 1.089814 2.184531 2.816707 4.228143 45 H 3.299216 1.089354 2.176918 2.735607 4.181212 46 H 6.069639 4.220290 2.781830 2.168653 1.091192 47 H 6.848162 4.712034 3.512143 2.171897 1.091935 48 H 5.883328 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533344 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933514 3.763056 2.452704 2.418696 25 C 4.160094 3.753844 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764203 10.295909 6.771168 27 C 4.878297 7.245452 6.566111 10.540955 7.384111 28 C 6.127901 8.532494 7.914711 11.877410 8.761558 29 C 6.575929 8.988850 8.556219 12.919442 9.553527 30 C 5.869396 8.216840 7.963501 12.729698 9.095427 31 C 4.530374 6.859196 6.612003 11.484812 7.766189 32 H 6.772574 7.962757 7.060528 8.854829 7.138113 33 H 5.741492 7.651092 7.229805 11.268236 8.081982 34 H 2.451172 4.201305 3.186774 7.100564 3.790046 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820896 2.742410 2.723920 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672083 3.401621 39 H 6.183638 5.870721 4.631880 2.673226 3.401334 40 H 3.782502 4.021682 2.686133 4.591149 2.147611 41 H 4.901219 7.149267 6.296229 9.786981 6.927992 42 H 7.639253 10.054214 9.631883 13.937851 10.623511 43 H 6.509478 8.771557 8.658741 13.616882 9.865586 44 H 3.391305 5.163517 5.013852 9.864987 6.126678 45 H 2.566226 3.952368 3.545700 8.111423 4.479846 46 H 2.769554 4.794069 4.199600 8.596584 5.102674 47 H 2.685486 4.465472 4.391188 9.443555 5.585747 48 H 3.436835 5.699226 5.407532 10.257522 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035580 9.075605 9.032093 7.931289 6.723571 27 C 8.708512 9.616687 9.375179 8.161163 7.077486 28 C 10.088640 10.998341 10.734672 9.499883 8.439007 29 C 10.842951 11.851626 11.714373 10.535078 9.393697 30 C 10.318479 11.425883 11.450525 10.366113 9.137297 31 C 8.964461 10.094445 10.178188 9.144776 7.885509 32 H 7.904292 8.342116 8.066711 7.310037 6.814884 33 H 9.087725 10.044252 10.101200 9.207082 8.159287 34 H 5.113555 6.003000 5.845744 4.732416 3.546445 35 H 6.797443 8.066004 8.394745 7.543183 6.170650 36 H 2.929036 4.246076 5.260284 5.270604 4.274727 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065244 8.692102 7.425253 6.442468 42 H 11.919798 12.917807 12.752306 11.552659 10.432631 43 H 11.041171 12.200675 12.309052 11.271454 10.010170 44 H 7.081474 8.234118 8.545202 7.775745 6.546528 45 H 5.411426 6.506037 6.802079 6.089241 4.906349 46 H 6.455907 7.444831 7.324662 6.170926 4.939792 47 H 6.780475 7.938248 8.093235 7.130939 5.817646 48 H 7.837400 8.942073 8.944596 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638010 5.628011 6.451472 7.214052 7.222818 33 H 3.154609 3.663448 4.068344 4.068419 3.605802 34 H 3.200854 3.616628 4.999225 5.880401 5.636752 35 H 2.761196 4.036016 4.987785 5.044223 4.092295 36 H 7.308899 8.320946 9.602676 10.028795 9.212814 37 H 8.334140 9.147362 10.513031 11.153264 10.504699 38 H 10.051043 10.637763 12.021099 12.844298 12.372100 39 H 8.156031 8.202205 9.488762 10.616707 10.588976 40 H 5.909350 6.146830 7.486497 8.491038 8.327070 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735561 3.982133 4.913697 4.968202 4.034068 45 H 3.460707 4.489025 5.708186 6.127789 5.421318 46 H 3.319658 3.649660 4.729939 5.436243 5.220050 47 H 4.008905 4.725184 5.635940 5.959918 5.408478 48 H 2.672603 3.194830 3.928989 4.239613 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482834 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996803 4.958518 0.000000 35 H 2.825992 7.126516 4.790427 3.490810 0.000000 36 H 7.857971 8.771483 8.579780 5.241510 5.210258 37 H 9.129052 8.365015 9.264315 5.641482 6.806738 38 H 11.025371 9.094191 10.880923 7.025248 8.932642 39 H 9.443109 7.358002 9.480493 5.016864 8.082112 40 H 7.133593 6.455984 7.577518 2.762981 5.631863 41 H 3.363282 5.287691 4.219973 3.180650 4.520108 42 H 3.383830 7.994834 4.832815 6.932984 6.050643 43 H 2.132291 8.009816 4.112011 6.554897 4.560610 44 H 2.795311 5.157572 2.687330 3.642209 2.566839 45 H 4.096932 4.596045 3.788575 2.556624 3.026876 46 H 4.243612 7.405486 6.247148 2.661310 3.059937 47 H 4.431361 8.590073 6.841766 3.892254 2.515894 48 H 3.072650 7.889558 5.747183 3.761489 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282198 4.950987 4.296781 0.000000 40 H 4.743705 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821474 10.108632 7.363614 5.465896 42 H 11.090124 12.235568 13.915629 11.593423 9.509789 43 H 9.718455 11.143423 13.114946 11.547301 9.242494 44 H 6.059203 7.091799 9.038683 8.290267 6.108910 45 H 4.860858 5.513460 7.322384 6.659443 4.598375 46 H 5.801912 6.886817 8.469245 6.397750 4.060309 47 H 5.352695 6.962107 8.866991 7.550241 5.159933 48 H 6.692475 8.111259 9.929695 8.104846 5.718839 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967138 4.508149 0.000000 45 H 4.571873 7.185465 6.066512 1.770685 0.000000 46 H 3.490950 6.390445 6.053689 4.763551 4.408172 47 H 4.893986 6.873573 5.987129 4.914527 4.827106 48 H 3.557197 5.135111 4.549726 4.420181 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780026900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000014 -0.000011 0.000015 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3534. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2044 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2975 2773. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000166 -0.000000113 2 9 0.000000142 0.000000752 0.000000433 3 9 -0.000000053 0.000000682 0.000000233 4 8 -0.000000109 0.000000163 -0.000000118 5 7 0.000000463 -0.000000298 0.000000659 6 7 0.000000127 -0.000000347 0.000000304 7 7 0.000000497 -0.000000332 0.000000645 8 7 0.000000007 -0.000000126 -0.000000092 9 7 -0.000000398 -0.000001519 -0.000000623 10 6 0.000000378 -0.000000070 0.000000492 11 6 0.000000521 0.000000275 0.000000383 12 6 0.000000234 0.000000414 0.000000404 13 6 0.000000181 -0.000000056 0.000000166 14 6 -0.000000068 0.000000450 -0.000000101 15 6 -0.000000182 0.000000438 -0.000000289 16 6 -0.000000216 0.000000247 -0.000000114 17 6 -0.000000049 -0.000000157 -0.000000113 18 6 -0.000000239 -0.000000199 -0.000000245 19 6 -0.000000521 -0.000001192 -0.000000729 20 6 -0.000000234 -0.000000499 -0.000000395 21 6 -0.000000223 -0.000000665 -0.000000272 22 6 -0.000000402 -0.000000874 -0.000000366 23 6 -0.000000267 -0.000001047 -0.000000535 24 6 -0.000000301 -0.000000860 -0.000000540 25 6 -0.000000381 -0.000000540 -0.000000426 26 6 0.000000183 0.000000469 0.000000157 27 6 -0.000000061 0.000000502 0.000000206 28 6 0.000000335 0.000000634 -0.000000077 29 6 0.000000169 0.000000842 0.000000458 30 6 0.000000171 0.000000908 0.000000419 31 6 0.000000353 0.000000638 0.000000149 32 1 0.000000367 -0.000000583 0.000000545 33 1 0.000000488 0.000000195 0.000000650 34 1 -0.000000116 0.000000010 -0.000000088 35 1 0.000000100 0.000000493 0.000000104 36 1 -0.000000191 -0.000000183 -0.000000245 37 1 -0.000000157 -0.000000630 -0.000000292 38 1 -0.000000280 -0.000001067 -0.000000455 39 1 -0.000000427 -0.000000868 -0.000000590 40 1 -0.000000306 -0.000000438 -0.000000414 41 1 0.000000025 0.000000276 0.000000044 42 1 0.000000267 0.000001023 0.000000349 43 1 0.000000351 0.000001042 0.000000488 44 1 0.000000341 0.000000226 0.000000464 45 1 0.000000170 -0.000000073 0.000000234 46 1 -0.000000251 0.000000406 -0.000000307 47 1 -0.000000245 0.000000641 -0.000000302 48 1 -0.000000160 0.000000731 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000053 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 168 DE= 2.91D-11 DEPred=-5.38D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00283 0.00371 0.00385 0.00708 0.00860 Eigenvalues --- 0.00909 0.01134 0.01261 0.01666 0.01751 Eigenvalues --- 0.01836 0.01977 0.02054 0.02120 0.02139 Eigenvalues --- 0.02178 0.02192 0.02212 0.02229 0.02232 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02295 0.02310 0.02348 0.02403 0.02500 Eigenvalues --- 0.02531 0.03089 0.03356 0.03426 0.04444 Eigenvalues --- 0.04939 0.05120 0.05192 0.05556 0.05595 Eigenvalues --- 0.05624 0.06139 0.06667 0.07074 0.07317 Eigenvalues --- 0.07648 0.08483 0.08675 0.09620 0.12623 Eigenvalues --- 0.15000 0.15706 0.15869 0.15933 0.15976 Eigenvalues --- 0.15998 0.16003 0.16003 0.16012 0.16018 Eigenvalues --- 0.16051 0.16142 0.16308 0.17465 0.18196 Eigenvalues --- 0.19161 0.19422 0.21479 0.21964 0.22284 Eigenvalues --- 0.22852 0.22974 0.23541 0.23670 0.23868 Eigenvalues --- 0.24123 0.24386 0.24778 0.24965 0.25057 Eigenvalues --- 0.25114 0.25143 0.25766 0.26154 0.26777 Eigenvalues --- 0.28303 0.29332 0.29621 0.30171 0.31026 Eigenvalues --- 0.33108 0.33749 0.34354 0.34539 0.34711 Eigenvalues --- 0.34736 0.34979 0.35129 0.35475 0.35514 Eigenvalues --- 0.35538 0.35577 0.35597 0.35645 0.35654 Eigenvalues --- 0.36009 0.36109 0.36259 0.36535 0.37457 Eigenvalues --- 0.38647 0.40693 0.40958 0.42761 0.43257 Eigenvalues --- 0.43549 0.44191 0.45996 0.46162 0.46744 Eigenvalues --- 0.47307 0.47582 0.47823 0.47945 0.48323 Eigenvalues --- 0.48582 0.49491 0.50769 0.51959 0.52286 Eigenvalues --- 0.52726 0.53947 0.54632 0.57689 0.61035 Eigenvalues --- 0.67271 0.67643 1.30359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.38903757D-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= 2.83156006D-03 Quartic linear search produced a step of -0.74099. Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 -0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 0.00000 2.11000 A44 2.24470 0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 -0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A57 2.09327 0.00000 -0.00000 -0.00000 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3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 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=-1.363357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927004 6.670884 2 9 0 -1.997760 10.815098 2.821751 3 9 0 2.359729 9.388044 -0.061924 4 8 0 1.085624 8.421239 4.461226 5 7 0 1.126779 11.192973 5.092115 6 7 0 2.133670 10.914635 5.950902 7 7 0 2.715853 12.606064 4.574923 8 7 0 -0.490483 7.381937 6.489616 9 7 0 3.766034 4.254101 11.994216 10 6 0 3.058711 11.785194 5.601535 11 6 0 1.495616 12.200605 4.282507 12 6 0 -0.102811 10.427995 5.112370 13 6 0 -0.055577 9.191728 4.175581 14 6 0 -1.349484 8.336413 4.371338 15 6 0 -1.363219 7.113830 3.443051 16 6 0 -1.475575 7.878470 5.801363 17 6 0 -2.192676 7.231300 8.033128 18 6 0 -0.873235 7.015044 7.765426 19 6 0 2.984006 4.723226 11.281817 20 6 0 0.122015 6.432877 8.683168 21 6 0 -0.114150 6.374121 10.060768 22 6 0 0.817839 5.812393 10.915237 23 6 0 2.013701 5.303881 10.399544 24 6 0 2.264844 5.364914 9.026424 25 6 0 1.323782 5.925811 8.179835 26 6 0 0.065307 9.651164 2.725977 27 6 0 1.174689 9.300939 1.960731 28 6 0 1.276517 9.742013 0.653124 29 6 0 0.310449 10.530611 0.055136 30 6 0 -0.801532 10.887490 0.807237 31 6 0 -0.900512 10.445497 2.113005 32 1 0 4.012338 11.835253 6.108030 33 1 0 0.851257 12.602827 3.514212 34 1 0 0.925571 7.985649 5.320485 35 1 0 -2.207850 8.969391 4.137412 36 1 0 -2.742834 7.006191 8.933913 37 1 0 -1.027334 6.785502 10.475277 38 1 0 0.628404 5.772810 11.981487 39 1 0 3.192729 4.971104 8.628304 40 1 0 1.513373 5.968233 7.114583 41 1 0 1.952434 8.686510 2.392880 42 1 0 0.429427 10.854620 -0.971502 43 1 0 -1.592436 11.502732 0.395402 44 1 0 -0.928562 11.082713 4.834567 45 1 0 -0.245217 10.104483 6.142783 46 1 0 -0.478091 6.499647 3.616341 47 1 0 -2.251514 6.506133 3.627326 48 1 0 -1.372651 7.422601 2.396451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797597 0.000000 5 N 5.476900 3.880732 5.598397 2.842925 0.000000 6 N 5.963115 5.183647 6.207709 3.087808 1.352337 7 N 7.660953 5.338475 5.655336 4.492587 2.188486 8 N 2.551573 5.245161 7.420973 2.771033 4.369501 9 N 9.342945 12.664995 13.178983 9.016406 10.136696 10 C 7.242487 5.851169 6.189481 4.063198 2.083890 11 C 6.630863 4.032010 5.247025 3.805738 1.344183 12 C 4.116108 2.997935 5.823995 2.421453 1.448272 13 C 4.044526 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994220 5.875202 2.438242 3.848549 15 C 3.699056 3.806316 5.596180 2.956827 5.055582 16 C 1.735330 4.215987 7.167043 2.941140 4.273314 17 C 1.718774 6.327721 9.534454 4.992163 5.946696 18 C 2.540405 6.335999 8.794918 4.090507 5.348059 19 C 8.188603 11.554290 12.281316 7.987466 9.144361 20 C 3.985330 7.619285 9.498264 4.765178 6.046795 21 C 4.700653 8.699059 10.847705 6.081531 7.031981 22 C 6.073184 9.922659 11.647350 6.966495 7.934409 23 C 6.759168 10.192559 11.235766 6.770736 7.977270 24 C 6.291674 9.293668 9.939449 5.618961 7.123220 25 C 4.977412 7.977896 8.999269 4.484633 6.108668 26 C 5.271429 2.370688 3.620220 2.358994 3.017036 27 C 6.426981 3.619180 2.345856 2.652222 3.658914 28 C 7.589225 4.071283 1.345338 4.035161 4.672510 29 C 7.832707 3.614266 2.349193 4.946106 5.145509 30 C 6.919362 2.344028 3.605184 4.795351 4.708702 31 C 5.605981 1.357526 4.059273 3.681915 3.680179 32 H 8.027196 6.925433 6.840197 4.788853 3.125869 33 H 6.817629 3.434003 5.039749 4.293885 2.133864 34 H 4.129603 4.774444 5.744027 0.976566 3.221733 35 H 2.845340 2.276342 6.218719 3.354444 4.120137 36 H 2.454349 7.240265 10.612938 6.055112 6.874770 37 H 4.424467 8.703782 11.370050 6.580960 7.283161 38 H 6.770436 10.780638 12.692957 7.986085 8.780091 39 H 7.115401 9.737016 9.783829 5.805847 7.448787 40 H 4.918651 7.365362 7.994603 3.638751 5.615847 41 H 6.570625 4.507643 2.585363 2.258270 3.774908 42 H 8.864408 4.503506 2.589255 5.988862 6.112956 43 H 7.354135 2.554271 4.505625 5.761816 5.435917 44 H 4.186269 2.294826 6.136805 3.358537 2.074346 45 H 3.532779 3.821732 6.767379 2.726185 2.042324 46 H 4.196416 4.643692 5.470438 2.617546 5.175019 47 H 3.436248 4.390959 6.571114 3.936941 5.960280 48 H 4.593224 3.475726 4.882339 3.362096 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433548 6.421694 0.000000 9 N 9.140513 11.220699 7.629018 0.000000 10 C 1.317434 1.358422 5.724871 9.903739 0.000000 11 C 2.200994 1.318668 5.659989 11.303636 2.087024 12 C 2.437581 3.602458 3.365348 10.022212 3.475125 13 C 3.303479 4.415653 2.969721 10.005794 4.296301 14 C 4.612440 5.899011 2.477097 10.046993 5.730590 15 C 5.741399 6.934306 3.180426 10.373510 6.784848 16 C 4.718825 6.436022 1.300248 8.886054 5.988504 17 C 6.051437 8.058594 2.302734 7.749849 7.363944 18 C 5.247931 7.370236 1.381593 6.857718 6.549577 19 C 8.214334 10.353429 6.488914 1.157220 9.063255 20 C 5.621226 7.855821 2.467294 5.384142 6.838710 21 C 6.523799 8.771575 3.729671 4.825820 7.696202 22 C 7.239400 9.484515 4.874556 3.504900 8.302488 23 C 7.161380 9.367023 5.086923 2.591465 8.131443 24 C 6.346294 8.511964 4.253893 3.506461 7.319843 25 C 5.523805 7.717450 2.875535 4.827909 6.632494 26 C 4.034182 4.378976 4.429817 11.345657 4.667268 27 C 4.409662 4.486985 5.192896 11.526338 4.793382 28 C 5.493287 5.065075 6.538875 12.842712 5.642480 29 C 6.183175 5.524667 7.208201 13.923982 6.315810 30 C 5.922283 5.433319 6.683943 13.784521 6.220341 31 C 4.914855 4.879261 5.358008 12.559792 5.444270 32 H 2.098004 2.150684 6.344527 9.601131 1.080948 33 H 3.229866 2.145189 6.157190 12.251841 3.146155 34 H 3.230462 5.010909 1.933014 8.156676 4.366442 35 H 5.091318 6.136747 3.316960 10.938493 6.148909 36 H 6.924925 8.953025 3.344976 7.700962 8.222016 37 H 6.892870 9.094206 4.065641 5.629524 8.089874 38 H 8.066730 10.291161 5.831110 3.485880 9.097194 39 H 6.604214 8.657363 4.894093 3.488859 7.457286 40 H 5.119161 7.208095 2.530727 5.641237 6.205999 41 H 4.202012 4.550497 4.944997 10.729448 4.595776 42 H 7.129356 6.249650 8.280945 14.926809 7.140302 43 H 6.715154 6.103039 7.438730 14.689736 6.986900 44 H 3.263697 3.958507 4.077603 10.951244 4.120688 45 H 2.520371 4.181392 2.755486 9.195454 3.746156 46 H 5.635919 6.957621 3.005710 9.656286 6.662355 47 H 6.638051 7.923499 3.472890 10.549283 7.743673 48 H 6.092840 6.951971 4.187347 11.338544 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386882 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976453 2.526699 1.506845 2.481720 17 C 7.236342 4.808038 4.826089 3.916754 4.665899 18 C 6.680735 4.390956 4.277090 3.673236 4.351180 19 C 10.349727 8.951810 8.927775 8.921266 9.276832 20 C 7.383717 5.363032 5.287829 4.937676 5.488938 21 C 8.362270 6.396926 6.525164 6.143798 6.775066 22 C 9.233729 7.471589 7.589843 7.341021 7.892041 23 C 9.233166 7.660964 7.624629 7.539664 7.941807 24 C 8.356024 6.823518 6.599965 6.600228 6.884446 25 C 7.388622 5.631533 5.348167 5.240421 5.573911 26 C 3.311830 2.515274 1.525467 2.537206 2.998824 27 C 3.728498 3.582609 2.535950 3.621158 3.663563 28 C 4.389202 4.717837 3.805916 4.764106 4.653950 29 C 4.697250 5.075128 4.347948 5.118542 5.094460 30 C 4.367912 4.385603 3.844191 4.417132 4.637189 31 C 3.678120 3.103678 2.557357 3.122479 3.617060 32 H 3.130481 4.461633 5.222118 6.633786 7.634826 33 H 1.080397 2.862560 3.591010 4.876496 5.919296 34 H 4.378150 2.658182 1.930824 2.489938 3.085999 35 H 4.917058 2.740303 2.164063 1.091867 2.153751 36 H 8.159778 5.769113 5.885546 4.952576 5.662552 37 H 8.604593 6.548532 6.813252 6.306123 7.047895 38 H 10.066921 8.330077 8.549210 8.270337 8.869599 39 H 8.604175 7.280112 6.942038 7.076635 7.227363 40 H 6.845687 5.148823 4.635758 4.618400 4.802845 41 H 4.015997 3.827848 2.732284 3.865168 3.817032 42 H 5.527480 6.121991 5.430737 6.168616 6.057670 43 H 5.013249 5.061998 4.689609 5.088483 5.348193 44 H 2.726002 1.089814 2.184533 2.816721 4.228153 45 H 3.299220 1.089354 2.176917 2.735597 4.181206 46 H 6.069614 4.220290 2.781828 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245126 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541635 4.933510 3.763056 2.452704 2.418696 25 C 4.160097 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295911 6.771168 27 C 4.878296 7.245451 6.566109 10.540955 7.384109 28 C 6.127901 8.532494 7.914710 11.877410 8.761556 29 C 6.575930 8.988851 8.556218 12.919442 9.553526 30 C 5.869398 8.216843 7.963502 12.729701 9.095428 31 C 4.530376 6.859199 6.612005 11.484815 7.766191 32 H 6.772545 7.962700 7.060467 8.854743 7.138040 33 H 5.741495 7.651107 7.229800 11.268204 8.081967 34 H 2.451170 4.201303 3.186771 7.100566 3.790045 35 H 2.120158 4.265888 4.331645 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597066 2.932392 37 H 4.820890 2.742417 2.723919 4.581958 2.158009 38 H 6.859626 5.067072 4.644700 2.672083 3.401621 39 H 6.183642 5.870716 4.631880 2.673226 3.401334 40 H 3.782507 4.021675 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296225 9.786979 6.927988 42 H 7.639254 10.054215 9.631883 13.937851 10.623510 43 H 6.509481 8.771561 8.658744 13.616885 9.865588 44 H 3.391326 5.163542 5.013873 9.865004 6.126697 45 H 2.566220 3.952364 3.545702 8.111441 4.479855 46 H 2.769557 4.794072 4.199604 8.596587 5.102677 47 H 2.685484 4.465470 4.391185 9.443551 5.585744 48 H 3.436835 5.699225 5.407532 10.257525 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035570 9.075597 9.032095 7.931301 6.723584 27 C 8.708500 9.616677 9.375178 8.161173 7.077498 28 C 10.088628 10.998331 10.734671 9.499892 8.439018 29 C 10.842940 11.851616 11.714373 10.535088 9.393708 30 C 10.318470 11.425876 11.450527 10.366125 9.137310 31 C 8.964452 10.094438 10.178191 9.144789 7.885523 32 H 7.904176 8.341996 8.066626 7.309996 6.814852 33 H 9.087694 10.044217 10.101172 9.207068 8.159281 34 H 5.113543 6.002991 5.845746 4.732430 3.546461 35 H 6.797437 8.065999 8.394745 7.543188 6.170656 36 H 2.929043 4.246080 5.260281 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271301 9.065232 8.692100 7.425261 6.442477 42 H 11.919787 12.917797 12.752306 11.552669 10.432641 43 H 11.041163 12.200669 12.309055 11.271467 10.010184 44 H 7.081475 8.234121 8.545220 7.775779 6.546565 45 H 5.411412 6.506031 6.802095 6.089278 4.906387 46 H 6.455915 7.444839 7.324665 6.170924 4.939789 47 H 6.780481 7.938252 8.093231 7.130927 5.817633 48 H 7.837403 8.942077 8.944599 7.837218 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638048 5.628063 6.451541 7.214125 7.222881 33 H 3.154576 3.663384 4.068284 4.068386 3.605802 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036017 4.987788 5.044226 4.092298 36 H 7.308900 8.320945 9.602676 10.028796 9.212818 37 H 8.334119 9.147340 10.513010 11.153243 10.504680 38 H 10.051029 10.637747 12.021083 12.844283 12.372087 39 H 8.156053 8.202224 9.488780 10.616725 10.588996 40 H 5.909377 6.146855 7.486519 8.491060 8.327094 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982124 4.913686 4.968190 4.034059 45 H 3.460707 4.489029 5.708189 6.127789 5.421314 46 H 3.319652 3.649653 4.729931 5.436234 5.220043 47 H 4.008904 4.725182 5.635939 5.959917 5.408479 48 H 2.672602 3.194831 3.928989 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482881 0.000000 33 H 3.112258 4.160468 0.000000 34 H 4.435466 4.996779 4.958475 0.000000 35 H 2.825995 7.126517 4.790447 3.490808 0.000000 36 H 7.857975 8.771420 8.579801 5.241507 5.210258 37 H 9.129033 8.364874 9.264276 5.641460 6.806727 38 H 11.025358 9.094048 10.880879 7.025234 8.932636 39 H 9.443131 7.357994 9.480486 5.016887 8.082120 40 H 7.133618 6.455997 7.577526 2.763017 5.631873 41 H 3.363282 5.287734 4.219895 3.180648 4.520108 42 H 3.383830 7.994915 4.832784 6.932983 6.050646 43 H 2.132291 8.009880 4.112034 6.554897 4.560613 44 H 2.795304 5.157569 2.687348 3.642215 2.566853 45 H 4.096927 4.596036 3.788584 2.556634 3.026859 46 H 4.243606 7.405482 6.247112 2.661311 3.059937 47 H 4.431362 8.590067 6.841759 3.892252 2.515896 48 H 3.072646 7.889577 5.747164 3.761492 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821451 10.108614 7.363633 5.465920 42 H 11.090126 12.235548 13.915613 11.593441 9.509810 43 H 9.718461 11.143406 13.114934 11.547322 9.242517 44 H 6.059229 7.091784 9.038677 8.290310 6.108962 45 H 4.860855 5.513424 7.322367 6.659494 4.598434 46 H 5.801915 6.886827 8.469255 6.397744 4.060298 47 H 5.352693 6.962119 8.867000 7.550223 5.159910 48 H 6.692474 8.111262 9.929700 8.104846 5.718836 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967126 4.508140 0.000000 45 H 4.571880 7.185465 6.066506 1.770685 0.000000 46 H 3.490942 6.390437 6.053683 4.763558 4.408172 47 H 4.893984 6.873573 5.987130 4.914541 4.827098 48 H 3.557199 5.135109 4.549722 4.420185 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781409190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000022 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000022 0.000005 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3115 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1365 734. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000191 -0.000000076 2 9 0.000000335 0.000000681 0.000000369 3 9 0.000000113 0.000000645 0.000000106 4 8 -0.000000064 -0.000000147 0.000000039 5 7 0.000000333 0.000000209 0.000000111 6 7 0.000000531 -0.000000460 0.000000484 7 7 0.000000264 -0.000000185 0.000000477 8 7 -0.000000249 -0.000000144 -0.000000236 9 7 -0.000000552 -0.000001447 -0.000000814 10 6 0.000000340 -0.000000439 0.000000544 11 6 0.000000454 0.000000261 0.000000783 12 6 0.000000177 -0.000000139 0.000000330 13 6 0.000000062 0.000000355 0.000000130 14 6 -0.000000083 0.000000301 -0.000000065 15 6 -0.000000184 0.000000597 -0.000000176 16 6 0.000000089 0.000000169 -0.000000062 17 6 -0.000000210 0.000000070 -0.000000119 18 6 -0.000000087 -0.000000269 -0.000000361 19 6 -0.000000272 -0.000001346 -0.000000438 20 6 -0.000000228 -0.000000489 -0.000000252 21 6 -0.000000309 -0.000000789 -0.000000404 22 6 -0.000000300 -0.000000921 -0.000000461 23 6 -0.000000427 -0.000000974 -0.000000558 24 6 -0.000000388 -0.000000812 -0.000000568 25 6 -0.000000239 -0.000000431 -0.000000421 26 6 0.000000161 0.000000514 0.000000258 27 6 0.000000186 0.000000437 0.000000036 28 6 0.000000046 0.000000650 0.000000303 29 6 0.000000209 0.000000905 0.000000276 30 6 0.000000314 0.000000849 0.000000350 31 6 0.000000098 0.000000716 0.000000398 32 1 0.000000418 -0.000000517 0.000000523 33 1 0.000000517 0.000000223 0.000000724 34 1 -0.000000031 0.000000011 -0.000000087 35 1 0.000000024 0.000000572 0.000000044 36 1 -0.000000141 -0.000000184 -0.000000211 37 1 -0.000000173 -0.000000641 -0.000000267 38 1 -0.000000295 -0.000001100 -0.000000424 39 1 -0.000000395 -0.000000866 -0.000000587 40 1 -0.000000306 -0.000000399 -0.000000430 41 1 0.000000002 0.000000325 0.000000015 42 1 0.000000231 0.000001019 0.000000390 43 1 0.000000319 0.000001038 0.000000493 44 1 0.000000235 0.000000201 0.000000314 45 1 0.000000230 0.000000092 0.000000340 46 1 -0.000000264 0.000000386 -0.000000318 47 1 -0.000000268 0.000000594 -0.000000322 48 1 -0.000000134 0.000000687 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000057 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 169 DE= 4.41D-11 DEPred=-1.36D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.14101744D-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= 2.84207049D-03 Quartic linear search produced a step of -0.83883. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 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1.86514 0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A5 2.26183 -0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A25 1.91360 0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 -0.00000 -0.00000 0.00000 0.00000 2.14052 A41 2.15916 0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08620 0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 -0.00000 0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 0.00000 2.09770 A53 2.07762 -0.00000 -0.00000 0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 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0.00400 D101 -3.12601 -0.00000 -0.00000 0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 -0.00000 0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 0.00000 3.14093 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=-3.052485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927022 6.670894 2 9 0 -1.997747 10.815099 2.821756 3 9 0 2.359739 9.388031 -0.061916 4 8 0 1.085626 8.421229 4.461233 5 7 0 1.126779 11.192987 5.092097 6 7 0 2.133699 10.914649 5.950851 7 7 0 2.715819 12.606109 4.574882 8 7 0 -0.490485 7.381936 6.489623 9 7 0 3.766024 4.254072 11.994212 10 6 0 3.058718 11.785227 5.601471 11 6 0 1.495578 12.200638 4.282496 12 6 0 -0.102800 10.427992 5.112374 13 6 0 -0.055570 9.191725 4.175588 14 6 0 -1.349481 8.336416 4.371345 15 6 0 -1.363220 7.113830 3.443061 16 6 0 -1.475574 7.878476 5.801371 17 6 0 -2.192677 7.231315 8.033139 18 6 0 -0.873238 7.015047 7.765434 19 6 0 2.983997 4.723201 11.281815 20 6 0 0.122009 6.432872 8.683174 21 6 0 -0.114166 6.374088 10.060771 22 6 0 0.817822 5.812354 10.915238 23 6 0 2.013693 5.303863 10.399545 24 6 0 2.264846 5.364922 9.026428 25 6 0 1.323786 5.925826 8.179842 26 6 0 0.065317 9.651159 2.725983 27 6 0 1.174698 9.300930 1.960739 28 6 0 1.276528 9.742003 0.653131 29 6 0 0.310462 10.530602 0.055142 30 6 0 -0.801519 10.887485 0.807242 31 6 0 -0.900500 10.445494 2.113011 32 1 0 4.012358 11.835292 6.107941 33 1 0 0.851192 12.602865 3.514227 34 1 0 0.925572 7.985643 5.320494 35 1 0 -2.207845 8.969396 4.137417 36 1 0 -2.742836 7.006211 8.933925 37 1 0 -1.027358 6.785451 10.475281 38 1 0 0.628378 5.772750 11.981485 39 1 0 3.192737 4.971129 8.628309 40 1 0 1.513385 5.968269 7.114592 41 1 0 1.952441 8.686500 2.392889 42 1 0 0.429441 10.854611 -0.971496 43 1 0 -1.592420 11.502729 0.395406 44 1 0 -0.928563 11.082700 4.834581 45 1 0 -0.245188 10.104483 6.142792 46 1 0 -0.478098 6.499642 3.616357 47 1 0 -2.251520 6.506140 3.627333 48 1 0 -1.372645 7.422600 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476904 3.880710 5.598384 2.842942 0.000000 6 N 5.963143 5.183627 6.207658 3.087808 1.352338 7 N 7.660956 5.338434 5.655327 4.492624 2.188486 8 N 2.551573 5.245160 7.420974 2.771033 4.369523 9 N 9.342947 12.664994 13.178975 9.016402 10.136733 10 C 7.242508 5.851137 6.189433 4.063215 2.083890 11 C 6.630853 4.031972 5.247042 3.805777 1.344183 12 C 4.116103 2.997934 5.823993 2.421454 1.448273 13 C 4.044524 2.870584 4.881464 1.406267 2.498597 14 C 2.846559 2.994218 5.875203 2.438241 3.848551 15 C 3.699059 3.806315 5.596184 2.956825 5.055584 16 C 1.735330 4.215984 7.167043 2.941139 4.273324 17 C 1.718774 6.327718 9.534454 4.992162 5.946710 18 C 2.540405 6.335998 8.794919 4.090506 5.348082 19 C 8.188605 11.554289 12.281310 7.987463 9.144397 20 C 3.985330 7.619285 9.498263 4.765177 6.046825 21 C 4.700653 8.699068 10.847712 6.081539 7.032031 22 C 6.073185 9.922667 11.647355 6.966500 7.934459 23 C 6.759170 10.192559 11.235761 6.770733 7.977306 24 C 6.291676 9.293658 9.939437 5.618948 7.123236 25 C 4.977413 7.977885 8.999257 4.484619 6.108679 26 C 5.271428 2.370688 3.620220 2.358994 3.017023 27 C 6.426981 3.619180 2.345856 2.652222 3.658903 28 C 7.589225 4.071283 1.345338 4.035162 4.672493 29 C 7.832706 3.614266 2.349193 4.946107 5.145487 30 C 6.919360 2.344028 3.605184 4.795351 4.708677 31 C 5.605979 1.357526 4.059273 3.681915 3.680158 32 H 8.027228 6.925400 6.840129 4.788865 3.125869 33 H 6.817602 3.433959 5.039808 4.293932 2.133865 34 H 4.129602 4.774443 5.744028 0.976566 3.221754 35 H 2.845341 2.276340 6.218719 3.354444 4.120132 36 H 2.454348 7.240261 10.612939 6.055111 6.874784 37 H 4.424468 8.703801 11.370064 6.580976 7.283224 38 H 6.770437 10.780652 12.692965 7.986095 8.780150 39 H 7.115402 9.737000 9.783809 5.805827 7.448791 40 H 4.918653 7.365341 7.994582 3.638723 5.615837 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864407 4.503506 2.589255 5.988862 6.112932 43 H 7.354132 2.554271 4.505625 5.761816 5.435889 44 H 4.186242 2.294826 6.136816 3.358537 2.074345 45 H 3.532789 3.821742 6.767374 2.726179 2.042326 46 H 4.196415 4.643694 5.470448 2.617546 5.175029 47 H 3.436254 4.390955 6.571116 3.936941 5.960283 48 H 4.593229 3.475727 4.882338 3.362089 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433585 6.421730 0.000000 9 N 9.140568 11.220780 7.629017 0.000000 10 C 1.317434 1.358423 5.724913 9.903823 0.000000 11 C 2.200994 1.318668 5.660013 11.303690 2.087024 12 C 2.437582 3.602458 3.365349 10.022215 3.475126 13 C 3.303471 4.415660 2.969722 10.005792 4.296299 14 C 4.612447 5.899015 2.477097 10.046991 5.730596 15 C 5.741400 6.934314 3.180423 10.373502 6.784852 16 C 4.718850 6.436037 1.300248 8.886053 5.988528 17 C 6.051479 8.058616 2.302734 7.749851 7.363985 18 C 5.247978 7.370273 1.381593 6.857718 6.549628 19 C 8.214391 10.353507 6.488913 1.157220 9.063339 20 C 5.621282 7.855875 2.467293 5.384142 6.838776 21 C 6.523882 8.771652 3.729674 4.825820 7.696296 22 C 7.239481 9.484599 4.874558 3.504900 8.302587 23 C 7.161439 9.367096 5.086922 2.591465 8.131523 24 C 6.346325 8.512017 4.253889 3.506461 7.319896 25 C 5.523831 7.717491 2.875530 4.827909 6.632538 26 C 4.034152 4.378964 4.429817 11.345653 4.667240 27 C 4.409621 4.486982 5.192896 11.526332 4.793349 28 C 5.493239 5.065056 6.538876 12.842706 5.642432 29 C 6.183127 5.524629 7.208201 13.923977 6.315755 30 C 5.922242 5.433272 6.683942 13.784517 6.220289 31 C 4.914823 4.879225 5.358007 12.559789 5.444231 32 H 2.098004 2.150684 6.344577 9.601238 1.080948 33 H 3.229866 2.145189 6.157206 12.251887 3.146155 34 H 3.230479 5.010951 1.933015 8.156672 4.366474 35 H 5.091321 6.136736 3.316961 10.938493 6.148906 36 H 6.924969 8.953045 3.344976 7.700966 8.222059 37 H 6.892969 9.094291 4.065648 5.629524 8.089981 38 H 8.066825 10.291257 5.831113 3.485881 9.097308 39 H 6.604224 8.657404 4.894087 3.488858 7.457321 40 H 5.119156 7.208114 2.530718 5.641237 6.206013 41 H 4.201975 4.550514 4.944999 10.729441 4.595754 42 H 7.129304 6.249607 8.280944 14.926804 7.140241 43 H 6.715115 6.102983 7.438729 14.689733 6.986845 44 H 3.263701 3.958502 4.077590 10.951239 4.120688 45 H 2.520379 4.181391 2.755491 9.195447 3.746161 46 H 5.635923 6.957645 3.005704 9.656273 6.662368 47 H 6.638059 7.923505 3.472890 10.549280 7.743682 48 H 6.092827 6.951966 4.187343 11.338533 6.995827 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386894 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895166 3.919048 2.562067 1.535127 0.000000 16 C 5.460386 2.976451 2.526698 1.506845 2.481719 17 C 7.236347 4.808035 4.826088 3.916754 4.665899 18 C 6.680756 4.390956 4.277090 3.673236 4.351177 19 C 10.349779 8.951813 8.927773 8.921264 9.276824 20 C 7.383752 5.363035 5.287829 4.937675 5.488934 21 C 8.362322 6.396945 6.525173 6.143802 6.775060 22 C 9.233785 7.471605 7.589851 7.341023 7.892034 23 C 9.233214 7.660967 7.624628 7.539662 7.941800 24 C 8.356056 6.823507 6.599954 6.600222 6.884441 25 C 7.388645 5.631519 5.348155 5.240415 5.573908 26 C 3.311831 2.515273 1.525466 2.537207 2.998825 27 C 3.728515 3.582608 2.535950 3.621159 3.663566 28 C 4.389209 4.717836 3.805916 4.764107 4.653952 29 C 4.697237 5.075127 4.347947 5.118542 5.094461 30 C 4.367884 4.385602 3.844190 4.417131 4.637189 31 C 3.678096 3.103677 2.557356 3.122478 3.617060 32 H 3.130480 4.461633 5.222114 6.633794 7.634829 33 H 1.080397 2.862560 3.591030 4.876495 5.919306 34 H 4.378188 2.658182 1.930824 2.489938 3.085998 35 H 4.917043 2.740303 2.164064 1.091867 2.153751 36 H 8.159780 5.769109 5.885544 4.952576 5.662553 37 H 8.604652 6.548563 6.813270 6.306131 7.047890 38 H 10.066986 8.330101 8.549222 8.270341 8.869591 39 H 8.604199 7.280091 6.942021 7.076627 7.227359 40 H 6.845693 5.148793 4.635734 4.618390 4.802843 41 H 4.016030 3.827847 2.732284 3.865170 3.817036 42 H 5.527465 6.121990 5.430737 6.168616 6.057671 43 H 5.013211 5.061997 4.689608 5.088482 5.348192 44 H 2.725994 1.089814 2.184531 2.816707 4.228142 45 H 3.299217 1.089354 2.176918 2.735608 4.181213 46 H 6.069637 4.220291 2.781830 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245124 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933513 3.763056 2.452704 2.418696 25 C 4.160094 3.753842 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566109 10.540950 7.384108 28 C 6.127901 8.532494 7.914710 11.877405 8.761555 29 C 6.575929 8.988850 8.556218 12.919438 9.553525 30 C 5.869396 8.216842 7.963501 12.729698 9.095427 31 C 4.530374 6.859197 6.612004 11.484813 7.766190 32 H 6.772575 7.962754 7.060531 8.854848 7.138122 33 H 5.741491 7.651095 7.229809 11.268247 8.081989 34 H 2.451169 4.201301 3.186771 7.100563 3.790044 35 H 2.120158 4.265889 4.331647 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820896 2.742412 2.723920 4.581958 2.158009 38 H 6.859629 5.067070 4.644700 2.672083 3.401621 39 H 6.183638 5.870720 4.631880 2.673226 3.401334 40 H 3.782501 4.021680 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296226 9.786974 6.927988 42 H 7.639253 10.054214 9.631883 13.937847 10.623509 43 H 6.509479 8.771559 8.658742 13.616883 9.865588 44 H 3.391307 5.163519 5.013857 9.864998 6.126686 45 H 2.566228 3.952369 3.545706 8.111436 4.479856 46 H 2.769554 4.794068 4.199597 8.596574 5.102668 47 H 2.685486 4.465474 4.391187 9.443548 5.585744 48 H 3.436835 5.699227 5.407530 10.257515 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035578 9.075603 9.032093 7.931290 6.723572 27 C 8.708507 9.616682 9.375175 8.161161 7.077485 28 C 10.088636 10.998336 10.734667 9.499880 8.439006 29 C 10.842948 11.851622 11.714370 10.535077 9.393696 30 C 10.318479 11.425883 11.450525 10.366114 9.137298 31 C 8.964461 10.094445 10.178189 9.144778 7.885511 32 H 7.904291 8.342119 8.066728 7.310065 6.814908 33 H 9.087729 10.044258 10.101210 9.207095 8.159299 34 H 5.113550 6.002995 5.845743 4.732418 3.546448 35 H 6.797443 8.066004 8.394746 7.543184 6.170651 36 H 2.929038 4.246078 5.260285 5.270603 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271308 9.065236 8.692096 7.425249 6.442465 42 H 11.919795 12.917803 12.752303 11.552657 10.432629 43 H 11.041172 12.200676 12.309053 11.271456 10.010172 44 H 7.081479 8.234124 8.545212 7.775759 6.546541 45 H 5.411430 6.506044 6.802091 6.089258 4.906366 46 H 6.455903 7.444826 7.324653 6.170915 4.939782 47 H 6.780475 7.938246 8.093229 7.130930 5.817638 48 H 7.837398 8.942069 8.944590 7.837209 6.554279 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638015 5.628018 6.451478 7.214057 7.222822 33 H 3.154599 3.663434 4.068330 4.068406 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987787 5.044224 4.092296 36 H 7.308899 8.320945 9.602676 10.028795 9.212815 37 H 8.334137 9.147356 10.513026 11.153260 10.504697 38 H 10.051040 10.637757 12.021093 12.844294 12.372099 39 H 8.156034 8.202204 9.488760 10.616706 10.588977 40 H 5.909354 6.146832 7.486498 8.491039 8.327072 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735560 3.982132 4.913696 4.968201 4.034068 45 H 3.460708 4.489024 5.708186 6.127789 5.421318 46 H 3.319657 3.649661 4.729939 5.436241 5.220048 47 H 4.008903 4.725184 5.635939 5.959916 5.408475 48 H 2.672601 3.194830 3.928988 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482837 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996810 4.958515 0.000000 35 H 2.825993 7.126517 4.790425 3.490808 0.000000 36 H 7.857972 8.771479 8.579784 5.241506 5.210259 37 H 9.129051 8.365004 9.264315 5.641474 6.806738 38 H 11.025370 9.094188 10.880927 7.025242 8.932643 39 H 9.443113 7.358041 9.480510 5.016869 8.082112 40 H 7.133597 6.456019 7.577532 2.762990 5.631863 41 H 3.363282 5.287698 4.219959 3.180650 4.520109 42 H 3.383830 7.994839 4.832802 6.932983 6.050645 43 H 2.132291 8.009819 4.112005 6.554896 4.560610 44 H 2.795311 5.157571 2.687333 3.642209 2.566838 45 H 4.096933 4.596043 3.788577 2.556626 3.026875 46 H 4.243610 7.405494 6.247141 2.661310 3.059937 47 H 4.431358 8.590078 6.841759 3.892254 2.515894 48 H 3.072646 7.889563 5.747173 3.761488 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821465 10.108623 7.363612 5.465897 42 H 11.090125 12.235564 13.915624 11.593421 9.509789 43 H 9.718458 11.143423 13.114947 11.547304 9.242496 44 H 6.059205 7.091799 9.038688 8.290283 6.108925 45 H 4.860860 5.513459 7.322388 6.659463 4.598396 46 H 5.801911 6.886814 8.469240 6.397737 4.060296 47 H 5.352698 6.962110 8.866991 7.550229 5.159921 48 H 6.692476 8.111259 9.929693 8.104836 5.718829 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472562 5.967137 4.508148 0.000000 45 H 4.571873 7.185465 6.066512 1.770685 0.000000 46 H 3.490952 6.390444 6.053686 4.763550 4.408174 47 H 4.893988 6.873571 5.987125 4.914526 4.827108 48 H 3.557198 5.135109 4.549722 4.420178 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778045311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000024 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3151 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000214 -0.000000101 2 9 0.000000221 0.000000711 0.000000383 3 9 0.000000043 0.000000656 0.000000158 4 8 -0.000000012 0.000000181 -0.000000019 5 7 0.000000399 -0.000000196 0.000000622 6 7 0.000000016 -0.000000108 0.000000172 7 7 0.000000704 -0.000000009 0.000000656 8 7 -0.000000138 -0.000000000 -0.000000242 9 7 -0.000000444 -0.000001503 -0.000000663 10 6 0.000000492 -0.000000387 0.000000665 11 6 0.000000216 -0.000000254 0.000000503 12 6 0.000000330 0.000000297 0.000000298 13 6 0.000000085 0.000000205 0.000000110 14 6 -0.000000026 0.000000416 0.000000022 15 6 -0.000000201 0.000000466 -0.000000237 16 6 -0.000000132 0.000000115 -0.000000077 17 6 -0.000000135 -0.000000162 -0.000000190 18 6 -0.000000192 -0.000000207 -0.000000212 19 6 -0.000000509 -0.000001190 -0.000000717 20 6 -0.000000221 -0.000000490 -0.000000341 21 6 -0.000000177 -0.000000628 -0.000000270 22 6 -0.000000300 -0.000000914 -0.000000437 23 6 -0.000000342 -0.000001014 -0.000000515 24 6 -0.000000354 -0.000000839 -0.000000494 25 6 -0.000000307 -0.000000629 -0.000000435 26 6 0.000000113 0.000000455 0.000000163 27 6 0.000000004 0.000000487 0.000000187 28 6 0.000000198 0.000000656 0.000000098 29 6 0.000000203 0.000000854 0.000000344 30 6 0.000000209 0.000000899 0.000000388 31 6 0.000000282 0.000000669 0.000000290 32 1 0.000000426 -0.000000543 0.000000515 33 1 0.000000495 0.000000264 0.000000608 34 1 -0.000000051 -0.000000066 -0.000000094 35 1 0.000000081 0.000000497 0.000000112 36 1 -0.000000179 -0.000000175 -0.000000219 37 1 -0.000000173 -0.000000619 -0.000000278 38 1 -0.000000287 -0.000001061 -0.000000459 39 1 -0.000000438 -0.000000873 -0.000000592 40 1 -0.000000307 -0.000000430 -0.000000415 41 1 0.000000007 0.000000297 0.000000020 42 1 0.000000252 0.000001022 0.000000362 43 1 0.000000332 0.000001041 0.000000484 44 1 0.000000343 0.000000259 0.000000460 45 1 0.000000173 -0.000000093 0.000000173 46 1 -0.000000260 0.000000408 -0.000000329 47 1 -0.000000240 0.000000618 -0.000000303 48 1 -0.000000164 0.000000703 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000058 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -3.23D-11 DEPred=-3.05D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-8.05078906D-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= 2.84207048D-03 Quartic linear search produced a step of -0.20884. Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 0.00000 -0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 -0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 0.00000 -0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 -0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 0.00000 1.98314 A40 2.14052 0.00000 -0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 -0.00000 2.20667 A48 2.11279 0.00000 -0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 -0.00000 0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09962 -0.00000 0.00000 -0.00000 0.00000 2.09962 A63 2.10719 0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 -0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 -0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 -0.00000 0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 -0.00000 0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 0.00000 -0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85315 0.00000 0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 -0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 -0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 -0.00000 0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03544 -0.00000 0.00000 -0.00000 -0.00000 0.03544 D14 -1.56806 -0.00000 -0.00000 -0.00000 -0.00001 -1.56807 D15 2.57260 -0.00000 -0.00000 -0.00000 -0.00001 2.57259 D16 0.53220 -0.00000 -0.00001 -0.00000 -0.00001 0.53220 D17 1.54114 -0.00000 -0.00000 -0.00000 -0.00001 1.54113 D18 -0.60138 -0.00000 -0.00001 -0.00000 -0.00001 -0.60139 D19 -2.64178 -0.00000 -0.00001 -0.00000 -0.00001 -2.64179 D20 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 -0.00000 -0.00000 0.00000 -0.00000 -3.13553 D24 0.00196 0.00000 0.00000 -0.00000 0.00000 0.00196 D25 3.13497 -0.00000 -0.00000 0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D27 -3.12027 -0.00000 -0.00000 -0.00000 -0.00000 -3.12027 D28 0.01270 -0.00000 0.00000 -0.00000 -0.00000 0.01270 D29 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D30 0.91734 -0.00000 -0.00001 0.00000 -0.00000 0.91733 D31 3.03352 -0.00000 -0.00001 0.00000 -0.00000 3.03352 D32 -1.13130 -0.00000 -0.00001 0.00000 -0.00000 -1.13130 D33 3.04472 -0.00000 -0.00000 0.00000 -0.00000 3.04472 D34 -1.12228 -0.00000 -0.00000 0.00000 -0.00000 -1.12228 D35 0.99608 -0.00000 -0.00000 0.00000 -0.00000 0.99608 D36 -1.14794 -0.00000 -0.00000 0.00000 -0.00000 -1.14795 D37 0.96824 -0.00000 -0.00000 0.00000 -0.00000 0.96824 D38 3.08660 -0.00000 -0.00000 0.00000 -0.00000 3.08660 D39 -1.05074 -0.00000 -0.00000 -0.00000 -0.00000 -1.05074 D40 1.07910 -0.00000 -0.00000 -0.00000 -0.00000 1.07910 D41 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D42 3.12133 -0.00000 -0.00000 -0.00000 -0.00000 3.12133 D43 -1.03201 -0.00000 0.00000 -0.00000 -0.00000 -1.03201 D44 1.03325 -0.00000 -0.00000 -0.00000 -0.00000 1.03325 D45 1.01147 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D81 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D82 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D83 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 -0.00000 0.00000 -0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 -0.00000 0.00000 0.01527 D89 3.13929 0.00000 -0.00000 0.00000 0.00000 3.13929 D90 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D91 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D94 0.00229 0.00000 -0.00000 0.00000 -0.00000 0.00229 D95 -0.00405 0.00000 -0.00000 0.00000 -0.00000 -0.00405 D96 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D97 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 -0.00000 0.00000 0.00000 -3.13450 D99 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.553081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927032 6.670899 2 9 0 -1.997752 10.815092 2.821748 3 9 0 2.359746 9.388033 -0.061911 4 8 0 1.085627 8.421237 4.461238 5 7 0 1.126773 11.192992 5.092098 6 7 0 2.133684 10.914662 5.950863 7 7 0 2.715817 12.606111 4.574887 8 7 0 -0.490484 7.381936 6.489623 9 7 0 3.766023 4.254055 11.994203 10 6 0 3.058706 11.785238 5.601486 11 6 0 1.495579 12.200637 4.282492 12 6 0 -0.102807 10.427999 5.112371 13 6 0 -0.055572 9.191728 4.175589 14 6 0 -1.349480 8.336416 4.371346 15 6 0 -1.363215 7.113829 3.443064 16 6 0 -1.475573 7.878478 5.801372 17 6 0 -2.192673 7.231324 8.033143 18 6 0 -0.873236 7.015050 7.765435 19 6 0 2.983996 4.723188 11.281808 20 6 0 0.122011 6.432872 8.683173 21 6 0 -0.114156 6.374100 10.060772 22 6 0 0.817831 5.812361 10.915237 23 6 0 2.013693 5.303854 10.399540 24 6 0 2.264839 5.364902 9.026421 25 6 0 1.323780 5.925811 8.179837 26 6 0 0.065317 9.651159 2.725983 27 6 0 1.174701 9.300933 1.960741 28 6 0 1.276532 9.742003 0.653133 29 6 0 0.310464 10.530597 0.055140 30 6 0 -0.801520 10.887477 0.807236 31 6 0 -0.900502 10.445489 2.113006 32 1 0 4.012342 11.835307 6.107964 33 1 0 0.851200 12.602857 3.514213 34 1 0 0.925572 7.985650 5.320498 35 1 0 -2.207845 8.969394 4.137416 36 1 0 -2.742830 7.006223 8.933930 37 1 0 -1.027341 6.785476 10.475285 38 1 0 0.628394 5.772767 11.981486 39 1 0 3.192724 4.971096 8.628299 40 1 0 1.513373 5.968244 7.114585 41 1 0 1.952446 8.686507 2.392895 42 1 0 0.429444 10.854603 -0.971499 43 1 0 -1.592423 11.502716 0.395397 44 1 0 -0.928568 11.082705 4.834572 45 1 0 -0.245199 10.104492 6.142789 46 1 0 -0.478092 6.499642 3.616362 47 1 0 -2.251515 6.506138 3.627335 48 1 0 -1.372639 7.422597 2.396462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476896 3.880715 5.598384 2.842939 0.000000 6 N 5.963128 5.183632 6.207669 3.087811 1.352337 7 N 7.660947 5.338443 5.655326 4.492617 2.188486 8 N 2.551573 5.245162 7.420973 2.771032 4.369525 9 N 9.342946 12.665000 13.178970 9.016402 10.136743 10 C 7.242495 5.851144 6.189443 4.063214 2.083890 11 C 6.630848 4.031981 5.247034 3.805768 1.344183 12 C 4.116097 2.997934 5.823993 2.421454 1.448272 13 C 4.044521 2.870584 4.881464 1.406267 2.498597 14 C 2.846559 2.994217 5.875204 2.438242 3.848551 15 C 3.699064 3.806312 5.596185 2.956826 5.055584 16 C 1.735330 4.215985 7.167043 2.941138 4.273322 17 C 1.718774 6.327718 9.534454 4.992159 5.946704 18 C 2.540405 6.335999 8.794917 4.090504 5.348081 19 C 8.188604 11.554294 12.281304 7.987463 9.144406 20 C 3.985330 7.619288 9.498259 4.765175 6.046827 21 C 4.700654 8.699069 10.847705 6.081532 7.032024 22 C 6.073185 9.922669 11.647347 6.966495 7.934456 23 C 6.759169 10.192563 11.235756 6.770732 7.977313 24 C 6.291675 9.293665 9.939435 5.618952 7.123253 25 C 4.977412 7.977891 8.999257 4.484624 6.108694 26 C 5.271427 2.370688 3.620220 2.358994 3.017025 27 C 6.426981 3.619180 2.345856 2.652222 3.658904 28 C 7.589225 4.071283 1.345338 4.035162 4.672495 29 C 7.832706 3.614266 2.349193 4.946107 5.145490 30 C 6.919359 2.344028 3.605184 4.795351 4.708682 31 C 5.605978 1.357526 4.059273 3.681915 3.680162 32 H 8.027213 6.925408 6.840145 4.788866 3.125870 33 H 6.817601 3.433969 5.039789 4.293921 2.133865 34 H 4.129599 4.774443 5.744028 0.976566 3.221753 35 H 2.845340 2.276339 6.218721 3.354444 4.120132 36 H 2.454349 7.240262 10.612938 6.055108 6.874776 37 H 4.424469 8.703799 11.370055 6.580966 7.283208 38 H 6.770438 10.780652 12.692956 7.986087 8.780142 39 H 7.115401 9.737009 9.783810 5.805836 7.448816 40 H 4.918651 7.365349 7.994586 3.638735 5.615862 41 H 6.570627 4.507643 2.585363 2.258271 3.774904 42 H 8.864407 4.503506 2.589255 5.988862 6.112936 43 H 7.354131 2.554271 4.505625 5.761816 5.435895 44 H 4.186240 2.294827 6.136813 3.358537 2.074346 45 H 3.532778 3.821741 6.767374 2.726180 2.042325 46 H 4.196419 4.643692 5.470450 2.617548 5.175029 47 H 3.436262 4.390951 6.571117 3.936942 5.960282 48 H 4.593234 3.475724 4.882339 3.362090 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433585 6.421728 0.000000 9 N 9.140578 11.220786 7.629016 0.000000 10 C 1.317434 1.358423 5.724911 9.903830 0.000000 11 C 2.200994 1.318668 5.660014 11.303697 2.087024 12 C 2.437581 3.602458 3.365355 10.022227 3.475125 13 C 3.303474 4.415659 2.969723 10.005795 4.296301 14 C 4.612446 5.899014 2.477097 10.046990 5.730596 15 C 5.741402 6.934313 3.180419 10.373494 6.784853 16 C 4.718845 6.436034 1.300248 8.886053 5.988523 17 C 6.051466 8.058607 2.302734 7.749851 7.363971 18 C 5.247972 7.370269 1.381593 6.857718 6.549621 19 C 8.214399 10.353511 6.488913 1.157220 9.063343 20 C 5.621280 7.855872 2.467293 5.384142 6.838771 21 C 6.523867 8.771639 3.729673 4.825820 7.696279 22 C 7.239471 9.484589 4.874557 3.504900 8.302573 23 C 7.161444 9.367098 5.086922 2.591465 8.131526 24 C 6.346345 8.512030 4.253889 3.506460 7.319912 25 C 5.523849 7.717503 2.875531 4.827909 6.632552 26 C 4.034159 4.378966 4.429817 11.345654 4.667247 27 C 4.409630 4.486981 5.192895 11.526330 4.793356 28 C 5.493249 5.065058 6.538875 12.842703 5.642442 29 C 6.183138 5.524636 7.208201 13.923976 6.315767 30 C 5.922251 5.433282 6.683942 13.784519 6.220301 31 C 4.914830 4.879233 5.358008 12.559792 5.444240 32 H 2.098004 2.150684 6.344574 9.601243 1.080948 33 H 3.229866 2.145189 6.157207 12.251895 3.146155 34 H 3.230481 5.010946 1.933013 8.156673 4.366473 35 H 5.091320 6.136738 3.316961 10.938493 6.148906 36 H 6.924953 8.953035 3.344976 7.700966 8.222043 37 H 6.892942 9.094269 4.065646 5.629524 8.089952 38 H 8.066808 10.291241 5.831112 3.485881 9.097287 39 H 6.604256 8.657427 4.894088 3.488858 7.457351 40 H 5.119188 7.208136 2.530720 5.641236 6.206041 41 H 4.201983 4.550508 4.944997 10.729437 4.595759 42 H 7.129316 6.249615 8.280944 14.926802 7.140254 43 H 6.715124 6.102995 7.438729 14.689736 6.986858 44 H 3.263700 3.958503 4.077598 10.951254 4.120688 45 H 2.520376 4.181391 2.755498 9.195464 3.746159 46 H 5.635926 6.957642 3.005698 9.656262 6.662370 47 H 6.638060 7.923504 3.472887 10.549271 7.743682 48 H 6.092831 6.951966 4.187340 11.338524 6.995830 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976451 2.526698 1.506845 2.481719 17 C 7.236343 4.808033 4.826087 3.916754 4.665901 18 C 6.680755 4.390959 4.277090 3.673236 4.351176 19 C 10.349786 8.951825 8.927776 8.921263 9.276817 20 C 7.383752 5.363041 5.287830 4.937674 5.488930 21 C 8.362315 6.396944 6.525170 6.143801 6.775058 22 C 9.233781 7.471608 7.589849 7.341022 7.892031 23 C 9.233219 7.660978 7.624631 7.539662 7.941793 24 C 8.356069 6.823524 6.599961 6.600222 6.884432 25 C 7.388657 5.631535 5.348162 5.240415 5.573899 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728508 3.582607 2.535950 3.621160 3.663567 28 C 4.389204 4.717836 3.805916 4.764107 4.653953 29 C 4.697237 5.075126 4.347948 5.118542 5.094461 30 C 4.367889 4.385602 3.844190 4.417131 4.637187 31 C 3.678100 3.103678 2.557356 3.122477 3.617059 32 H 3.130481 4.461633 5.222117 6.633794 7.634832 33 H 1.080397 2.862560 3.591024 4.876493 5.919301 34 H 4.378182 2.658185 1.930825 2.489938 3.085997 35 H 4.917045 2.740302 2.164064 1.091867 2.153751 36 H 8.159775 5.769106 5.885542 4.952577 5.662555 37 H 8.604637 6.548555 6.813263 6.306129 7.047891 38 H 10.066977 8.330100 8.549218 8.270340 8.869589 39 H 8.604220 7.280113 6.942030 7.076627 7.227347 40 H 6.845713 5.148816 4.635746 4.618390 4.802832 41 H 4.016020 3.827846 2.732284 3.865171 3.817038 42 H 5.527466 6.121990 5.430737 6.168616 6.057671 43 H 5.013218 5.061998 4.689608 5.088481 5.348190 44 H 2.725996 1.089814 2.184531 2.816709 4.228143 45 H 3.299217 1.089354 2.176918 2.735606 4.181213 46 H 6.069633 4.220292 2.781831 2.168653 1.091192 47 H 6.848158 4.712035 3.512143 2.171897 1.091935 48 H 5.883320 4.245124 2.833687 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541632 4.933512 3.763056 2.452703 2.418696 25 C 4.160094 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566108 10.540948 7.384106 28 C 6.127901 8.532493 7.914709 11.877402 8.761553 29 C 6.575929 8.988850 8.556218 12.919437 9.553524 30 C 5.869396 8.216842 7.963502 12.729700 9.095428 31 C 4.530375 6.859197 6.612004 11.484816 7.766191 32 H 6.772570 7.962737 7.060520 8.854851 7.138114 33 H 5.741492 7.651095 7.229810 11.268254 8.081991 34 H 2.451168 4.201298 3.186768 7.100563 3.790042 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742414 2.723920 4.581958 2.158009 38 H 6.859628 5.067072 4.644701 2.672083 3.401621 39 H 6.183638 5.870719 4.631880 2.673226 3.401334 40 H 3.782502 4.021678 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786970 6.927984 42 H 7.639253 10.054214 9.631882 13.937845 10.623508 43 H 6.509479 8.771559 8.658743 13.616885 9.865589 44 H 3.391310 5.163521 5.013864 9.865013 6.126695 45 H 2.566227 3.952365 3.545710 8.111452 4.479865 46 H 2.769553 4.794069 4.199593 8.596564 5.102662 47 H 2.685487 4.465478 4.391186 9.443540 5.585740 48 H 3.436835 5.699229 5.407528 10.257507 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075601 9.032093 7.931294 6.723576 27 C 8.708502 9.616677 9.375173 8.161163 7.077487 28 C 10.088630 10.998330 10.734665 9.499880 8.439007 29 C 10.842945 11.851619 11.714369 10.535078 9.393698 30 C 10.318477 11.425882 11.450526 10.366118 9.137301 31 C 8.964460 10.094444 10.178192 9.144783 7.885516 32 H 7.904269 8.342101 8.066728 7.310082 6.814922 33 H 9.087726 10.044257 10.101216 9.207106 8.159309 34 H 5.113544 6.002991 5.845743 4.732423 3.546453 35 H 6.797443 8.066004 8.394746 7.543185 6.170652 36 H 2.929041 4.246079 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271301 9.065229 8.692092 7.425249 6.442466 42 H 11.919791 12.917799 12.752301 11.552658 10.432631 43 H 11.041171 12.200676 12.309055 11.271460 10.010176 44 H 7.081483 8.234131 8.545226 7.775778 6.546558 45 H 5.411432 6.506049 6.802106 6.089281 4.906387 46 H 6.455899 7.444819 7.324643 6.170903 4.939770 47 H 6.780475 7.938244 8.093222 7.130918 5.817627 48 H 7.837395 8.942065 8.944583 7.837200 6.554271 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638024 5.628029 6.451493 7.214073 7.222836 33 H 3.154591 3.663418 4.068314 4.068396 3.605792 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308898 8.320944 9.602675 10.028795 9.212816 37 H 8.334130 9.147347 10.513018 11.153254 10.504693 38 H 10.051036 10.637750 12.021086 12.844289 12.372096 39 H 8.156041 8.202209 9.488763 10.616710 10.588983 40 H 5.909362 6.146838 7.486502 8.491044 8.327078 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982129 4.913693 4.968198 4.034066 45 H 3.460707 4.489025 5.708186 6.127789 5.421317 46 H 3.319657 3.649662 4.729940 5.436241 5.220047 47 H 4.008903 4.725185 5.635940 5.959915 5.408473 48 H 2.672600 3.194830 3.928988 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482848 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996810 4.958507 0.000000 35 H 2.825993 7.126517 4.790428 3.490808 0.000000 36 H 7.857972 8.771459 8.579784 5.241503 5.210259 37 H 9.129046 8.364968 9.264306 5.641464 6.806737 38 H 11.025368 9.094160 10.880923 7.025235 8.932643 39 H 9.443120 7.358074 9.480526 5.016878 8.082114 40 H 7.133604 6.456048 7.577548 2.763003 5.631865 41 H 3.363282 5.287708 4.219940 3.180649 4.520111 42 H 3.383830 7.994857 4.832793 6.932983 6.050646 43 H 2.132291 8.009833 4.112009 6.554897 4.560611 44 H 2.795309 5.157570 2.687338 3.642212 2.566839 45 H 4.096932 4.596040 3.788579 2.556630 3.026872 46 H 4.243609 7.405497 6.247134 2.661309 3.059937 47 H 4.431356 8.590079 6.841756 3.892253 2.515893 48 H 3.072644 7.889567 5.747167 3.761487 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708945 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471003 0.000000 41 H 8.225212 8.821456 10.108614 7.363616 5.465904 42 H 11.090125 12.235558 13.915619 11.593424 9.509793 43 H 9.718458 11.143420 13.114945 11.547310 9.242502 44 H 6.059207 7.091796 9.038692 8.290306 6.108948 45 H 4.860854 5.513451 7.322390 6.659491 4.598424 46 H 5.801913 6.886813 8.469235 6.397722 4.060281 47 H 5.352703 6.962115 8.866991 7.550213 5.159905 48 H 6.692479 8.111259 9.929690 8.104824 5.718819 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967134 4.508147 0.000000 45 H 4.571873 7.185464 6.066511 1.770685 0.000000 46 H 3.490955 6.390444 6.053685 4.763552 4.408175 47 H 4.893990 6.873570 5.987122 4.914527 4.827107 48 H 3.557200 5.135108 4.549719 4.420178 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777300772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 0.000005 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000000194 -0.000000056 2 9 0.000000251 0.000000711 0.000000378 3 9 0.000000067 0.000000631 0.000000126 4 8 0.000000054 0.000000144 -0.000000082 5 7 0.000000186 -0.000000006 0.000000408 6 7 0.000000484 -0.000000438 0.000000548 7 7 0.000000313 -0.000000236 0.000000804 8 7 -0.000000054 -0.000000035 -0.000000079 9 7 -0.000000529 -0.000001416 -0.000000731 10 6 0.000000392 -0.000000242 0.000000291 11 6 0.000000721 0.000000226 0.000000486 12 6 0.000000115 0.000000024 0.000000271 13 6 0.000000068 0.000000192 0.000000113 14 6 0.000000027 0.000000399 -0.000000012 15 6 -0.000000198 0.000000514 -0.000000219 16 6 -0.000000130 0.000000161 -0.000000097 17 6 -0.000000092 -0.000000187 -0.000000260 18 6 -0.000000188 -0.000000216 -0.000000183 19 6 -0.000000234 -0.000001380 -0.000000475 20 6 -0.000000255 -0.000000487 -0.000000358 21 6 -0.000000238 -0.000000657 -0.000000398 22 6 -0.000000440 -0.000000916 -0.000000400 23 6 -0.000000394 -0.000000967 -0.000000562 24 6 -0.000000322 -0.000000755 -0.000000638 25 6 -0.000000365 -0.000000549 -0.000000435 26 6 0.000000079 0.000000467 0.000000163 27 6 0.000000089 0.000000434 0.000000089 28 6 0.000000099 0.000000677 0.000000183 29 6 0.000000221 0.000000854 0.000000343 30 6 0.000000281 0.000000894 0.000000387 31 6 0.000000195 0.000000749 0.000000285 32 1 0.000000373 -0.000000601 0.000000483 33 1 0.000000451 0.000000261 0.000000695 34 1 -0.000000097 -0.000000072 -0.000000084 35 1 0.000000060 0.000000541 0.000000092 36 1 -0.000000161 -0.000000179 -0.000000247 37 1 -0.000000189 -0.000000687 -0.000000273 38 1 -0.000000305 -0.000001123 -0.000000419 39 1 -0.000000366 -0.000000824 -0.000000577 40 1 -0.000000275 -0.000000377 -0.000000396 41 1 -0.000000002 0.000000271 0.000000020 42 1 0.000000248 0.000001024 0.000000381 43 1 0.000000343 0.000001057 0.000000499 44 1 0.000000333 0.000000322 0.000000436 45 1 0.000000166 -0.000000105 0.000000293 46 1 -0.000000238 0.000000397 -0.000000331 47 1 -0.000000250 0.000000606 -0.000000291 48 1 -0.000000167 0.000000702 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000081 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.82D-11 DEPred=-1.55D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.38900542D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 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2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.569413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927009 6.670886 2 9 0 -1.997744 10.815107 2.821765 3 9 0 2.359728 9.388033 -0.061925 4 8 0 1.085625 8.421219 4.461224 5 7 0 1.126788 11.192974 5.092099 6 7 0 2.133714 10.914623 5.950841 7 7 0 2.715827 12.606098 4.574889 8 7 0 -0.490486 7.381934 6.489621 9 7 0 3.766027 4.254102 11.994226 10 6 0 3.058733 11.785203 5.601464 11 6 0 1.495583 12.200633 4.282507 12 6 0 -0.102794 10.427983 5.112377 13 6 0 -0.055570 9.191719 4.175585 14 6 0 -1.349483 8.336414 4.371342 15 6 0 -1.363227 7.113830 3.443055 16 6 0 -1.475576 7.878470 5.801367 17 6 0 -2.192681 7.231303 8.033132 18 6 0 -0.873240 7.015042 7.765430 19 6 0 2.983999 4.723225 11.281826 20 6 0 0.122008 6.432874 8.683174 21 6 0 -0.114177 6.374079 10.060769 22 6 0 0.817812 5.812352 10.915239 23 6 0 2.013693 5.303879 10.399551 24 6 0 2.264856 5.364950 9.026437 25 6 0 1.323794 5.925846 8.179847 26 6 0 0.065315 9.651159 2.725982 27 6 0 1.174693 9.300929 1.960733 28 6 0 1.276520 9.742007 0.653127 29 6 0 0.310456 10.530613 0.055144 30 6 0 -0.801521 10.887498 0.807248 31 6 0 -0.900500 10.445501 2.113016 32 1 0 4.012378 11.835258 6.107926 33 1 0 0.851192 12.602871 3.514248 34 1 0 0.925573 7.985634 5.320486 35 1 0 -2.207845 8.969397 4.137417 36 1 0 -2.742841 7.006197 8.933916 37 1 0 -1.027376 6.785428 10.475275 38 1 0 0.628362 5.772739 11.981485 39 1 0 3.192755 4.971171 8.628322 40 1 0 1.513401 5.968297 7.114599 41 1 0 1.952434 8.686494 2.392878 42 1 0 0.429434 10.854625 -0.971494 43 1 0 -1.592421 11.502746 0.395417 44 1 0 -0.928555 11.082695 4.834589 45 1 0 -0.245179 10.104468 6.142793 46 1 0 -0.478105 6.499639 3.616348 47 1 0 -2.251528 6.506142 3.627328 48 1 0 -1.372653 7.422602 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650612 4.233874 4.797598 0.000000 5 N 5.476911 3.880708 5.598385 2.842942 0.000000 6 N 5.963153 5.183624 6.207650 3.087801 1.352338 7 N 7.660963 5.338431 5.655333 4.492626 2.188487 8 N 2.551573 5.245157 7.420977 2.771035 4.369516 9 N 9.342947 12.664987 13.178987 9.016404 10.136710 10 C 7.242519 5.851133 6.189427 4.063211 2.083890 11 C 6.630859 4.031970 5.247052 3.805782 1.344183 12 C 4.116109 2.997933 5.823994 2.421454 1.448273 13 C 4.044527 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994220 5.875202 2.438241 3.848551 15 C 3.699053 3.806319 5.596184 2.956824 5.055584 16 C 1.735330 4.215984 7.167044 2.941141 4.273323 17 C 1.718774 6.327716 9.534456 4.992165 5.946712 18 C 2.540405 6.335994 8.794922 4.090509 5.348077 19 C 8.188605 11.554282 12.281321 7.987465 9.144376 20 C 3.985330 7.619280 9.498269 4.765179 6.046814 21 C 4.700652 8.699065 10.847721 6.081546 7.032028 22 C 6.073184 9.922663 11.647365 6.966507 7.934451 23 C 6.759170 10.192552 11.235771 6.770735 7.977286 24 C 6.291677 9.293650 9.939443 5.618944 7.123207 25 C 4.977415 7.977878 8.999261 4.484614 6.108652 26 C 5.271429 2.370688 3.620220 2.358994 3.017023 27 C 6.426982 3.619180 2.345856 2.652222 3.658904 28 C 7.589225 4.071283 1.345338 4.035162 4.672494 29 C 7.832705 3.614266 2.349193 4.946107 5.145487 30 C 6.919360 2.344028 3.605184 4.795351 4.708676 31 C 5.605980 1.357526 4.059273 3.681915 3.680156 32 H 8.027240 6.925396 6.840119 4.788859 3.125870 33 H 6.817605 3.433958 5.039829 4.293942 2.133865 34 H 4.129608 4.774443 5.744029 0.976566 3.221751 35 H 2.845341 2.276341 6.218717 3.354444 4.120132 36 H 2.454348 7.240260 10.612941 6.055115 6.874786 37 H 4.424465 8.703800 11.370075 6.580987 7.283232 38 H 6.770435 10.780648 12.692978 7.986104 8.780148 39 H 7.115404 9.736990 9.783813 5.805819 7.448754 40 H 4.918656 7.365333 7.994583 3.638711 5.615801 41 H 6.570628 4.507643 2.585363 2.258270 3.774907 42 H 8.864406 4.503506 2.589255 5.988862 6.112932 43 H 7.354131 2.554271 4.505625 5.761816 5.435888 44 H 4.186247 2.294826 6.136818 3.358537 2.074345 45 H 3.532797 3.821743 6.767374 2.726177 2.042326 46 H 4.196411 4.643698 5.470448 2.617545 5.175028 47 H 3.436245 4.390959 6.571116 3.936940 5.960282 48 H 4.593224 3.475733 4.882337 3.362089 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433577 6.421724 0.000000 9 N 9.140541 11.220755 7.629018 0.000000 10 C 1.317434 1.358422 5.724906 9.903795 0.000000 11 C 2.200994 1.318668 5.660008 11.303667 2.087024 12 C 2.437582 3.602458 3.365341 10.022197 3.475126 13 C 3.303467 4.415662 2.969720 10.005789 4.296297 14 C 4.612444 5.899016 2.477098 10.046993 5.730594 15 C 5.741395 6.934316 3.180428 10.373515 6.784849 16 C 4.718849 6.436038 1.300248 8.886054 5.988528 17 C 6.051485 8.058618 2.302734 7.749852 7.363990 18 C 5.247975 7.370270 1.381593 6.857719 6.549625 19 C 8.214365 10.353484 6.488914 1.157220 9.063312 20 C 5.621270 7.855865 2.467294 5.384143 6.838765 21 C 6.523883 8.771651 3.729675 4.825820 7.696298 22 C 7.239476 9.484593 4.874559 3.504900 8.302582 23 C 7.161416 9.367075 5.086923 2.591465 8.131501 24 C 6.346287 8.511985 4.253889 3.506461 7.319858 25 C 5.523797 7.717464 2.875530 4.827910 6.632505 26 C 4.034146 4.378966 4.429817 11.345653 4.667236 27 C 4.409614 4.486987 5.192898 11.526338 4.793344 28 C 5.493231 5.065061 6.538878 12.842713 5.642426 29 C 6.183121 5.524631 7.208202 13.923981 6.315749 30 C 5.922237 5.433271 6.683942 13.784517 6.220284 31 C 4.914818 4.879224 5.358006 12.559786 5.444226 32 H 2.098004 2.150684 6.344570 9.601206 1.080948 33 H 3.229866 2.145189 6.157202 12.251867 3.146155 34 H 3.230469 5.010950 1.933017 8.156673 4.366468 35 H 5.091321 6.136736 3.316960 10.938492 6.148905 36 H 6.924978 8.953048 3.344975 7.700966 8.222067 37 H 6.892985 9.094302 4.065650 5.629524 8.089998 38 H 8.066828 10.291257 5.831114 3.485881 9.097311 39 H 6.604173 8.657361 4.894087 3.488859 7.457269 40 H 5.119108 7.208077 2.530717 5.641237 6.205966 41 H 4.201967 4.550521 4.945001 10.729450 4.595750 42 H 7.129298 6.249609 8.280946 14.926809 7.140235 43 H 6.715111 6.102981 7.438728 14.689730 6.986840 44 H 3.263703 3.958500 4.077580 10.951218 4.120689 45 H 2.520382 4.181391 2.755478 9.195424 3.746163 46 H 5.635916 6.957647 3.005711 9.656290 6.662364 47 H 6.638055 7.923507 3.472895 10.549296 7.743679 48 H 6.092822 6.951970 4.187348 11.338546 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386897 1.551823 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895171 3.919047 2.562067 1.535127 0.000000 16 C 5.460386 2.976450 2.526699 1.506845 2.481719 17 C 7.236348 4.808035 4.826090 3.916753 4.665897 18 C 6.680751 4.390950 4.277090 3.673236 4.351181 19 C 10.349758 8.951796 8.927770 8.921266 9.276837 20 C 7.383741 5.363023 5.287827 4.937676 5.488940 21 C 8.362319 6.396940 6.525175 6.143803 6.775064 22 C 9.233778 7.471597 7.589852 7.341024 7.892041 23 C 9.233195 7.660951 7.624625 7.539664 7.941811 24 C 8.356029 6.823484 6.599947 6.600224 6.884455 25 C 7.388621 5.631497 5.348148 5.240416 5.573921 26 C 3.311836 2.515273 1.525466 2.537207 2.998827 27 C 3.728524 3.582608 2.535950 3.621158 3.663566 28 C 4.389217 4.717837 3.805916 4.764106 4.653953 29 C 4.697243 5.075127 4.347948 5.118542 5.094464 30 C 4.367887 4.385602 3.844190 4.417132 4.637193 31 C 3.678097 3.103677 2.557356 3.122479 3.617064 32 H 3.130480 4.461634 5.222110 6.633791 7.634824 33 H 1.080397 2.862560 3.591036 4.876499 5.919315 34 H 4.378188 2.658179 1.930824 2.489940 3.085999 35 H 4.917044 2.740303 2.164064 1.091867 2.153751 36 H 8.159781 5.769110 5.885546 4.952576 5.662551 37 H 8.604659 6.548567 6.813276 6.306132 7.047890 38 H 10.066983 8.330097 8.549225 8.270343 8.869596 39 H 8.604164 7.280062 6.942011 7.076628 7.227375 40 H 6.845661 5.148764 4.635722 4.618391 4.802860 41 H 4.016041 3.827848 2.732284 3.865169 3.817034 42 H 5.527471 6.121991 5.430737 6.168616 6.057674 43 H 5.013211 5.061997 4.689608 5.088483 5.348196 44 H 2.725991 1.089814 2.184531 2.816707 4.228143 45 H 3.299216 1.089354 2.176917 2.735607 4.181212 46 H 6.069642 4.220290 2.781830 2.168653 1.091192 47 H 6.848163 4.712034 3.512142 2.171897 1.091935 48 H 5.883329 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700506 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027594 2.501118 3.716853 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434246 2.792679 24 C 5.541633 4.933515 3.763056 2.452704 2.418696 25 C 4.160094 3.753844 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295908 6.771167 27 C 4.878297 7.245453 6.566112 10.540956 7.384111 28 C 6.127902 8.532495 7.914712 11.877412 8.761559 29 C 6.575930 8.988850 8.556219 12.919442 9.553527 30 C 5.869397 8.216841 7.963501 12.729697 9.095426 31 C 4.530375 6.859196 6.612003 11.484810 7.766188 32 H 6.772576 7.962762 7.060529 8.854819 7.138111 33 H 5.741492 7.651093 7.229803 11.268228 8.081978 34 H 2.451173 4.201306 3.186775 7.100564 3.790046 35 H 2.120158 4.265887 4.331645 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820896 2.742408 2.723920 4.581958 2.158009 38 H 6.859629 5.067068 4.644700 2.672084 3.401621 39 H 6.183638 5.870722 4.631880 2.673227 3.401334 40 H 3.782502 4.021682 2.686133 4.591149 2.147611 41 H 4.901219 7.149267 6.296229 9.786983 6.927993 42 H 7.639254 10.054214 9.631884 13.937852 10.623511 43 H 6.509479 8.771557 8.658741 13.616880 9.865586 44 H 3.391304 5.163517 5.013849 9.864978 6.126672 45 H 2.566226 3.952370 3.545697 8.111414 4.479840 46 H 2.769554 4.794068 4.199602 8.596591 5.102678 47 H 2.685485 4.465471 4.391190 9.443563 5.585751 48 H 3.436835 5.699225 5.407533 10.257528 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035581 9.075606 9.032093 7.931287 6.723569 27 C 8.708514 9.616689 9.375180 8.161162 7.077486 28 C 10.088642 10.998343 10.734673 9.499882 8.439007 29 C 10.842952 11.851627 11.714373 10.535077 9.393697 30 C 10.318480 11.425884 11.450524 10.366111 9.137295 31 C 8.964461 10.094444 10.178187 9.144773 7.885507 32 H 7.904296 8.342116 8.066703 7.310023 6.814872 33 H 9.087724 10.044249 10.101194 9.207073 8.159279 34 H 5.113558 6.003002 5.845744 4.732413 3.546442 35 H 6.797442 8.066003 8.394745 7.543183 6.170650 36 H 2.929035 4.246075 5.260285 5.270605 4.274728 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271317 9.065246 8.692103 7.425252 6.442467 42 H 11.919799 12.917808 12.752307 11.552659 10.432630 43 H 11.041171 12.200674 12.309050 11.271452 10.010169 44 H 7.081470 8.234112 8.545194 7.775736 6.546519 45 H 5.411423 6.506032 6.802070 6.089229 4.906338 46 H 6.455910 7.444836 7.324668 6.170934 4.939799 47 H 6.780477 7.938252 8.093242 7.130948 5.817655 48 H 7.837402 8.942076 8.944601 7.837223 6.554291 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638008 5.628009 6.451469 7.214048 7.222814 33 H 3.154611 3.663452 4.068349 4.068421 3.605802 34 H 3.200854 3.616628 4.999225 5.880401 5.636753 35 H 2.761196 4.036016 4.987786 5.044223 4.092295 36 H 7.308900 8.320947 9.602677 10.028795 9.212814 37 H 8.334142 9.147364 10.513034 11.153266 10.504700 38 H 10.051044 10.637766 12.021102 12.844299 12.372101 39 H 8.156028 8.202203 9.488760 10.616705 10.588973 40 H 5.909347 6.146828 7.486496 8.491037 8.327068 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982134 4.913698 4.968203 4.034069 45 H 3.460707 4.489024 5.708186 6.127790 5.421318 46 H 3.319659 3.649661 4.729941 5.436244 5.220052 47 H 4.008905 4.725184 5.635940 5.959919 5.408479 48 H 2.672603 3.194830 3.928989 4.239614 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.482831 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996802 4.958519 0.000000 35 H 2.825993 7.126516 4.790426 3.490810 0.000000 36 H 7.857972 8.771489 8.579781 5.241511 5.210257 37 H 9.129053 8.365025 9.264317 5.641485 6.806737 38 H 11.025371 9.094195 10.880922 7.025250 8.932642 39 H 9.443106 7.357980 9.480482 5.016860 8.082111 40 H 7.133590 6.455967 7.577508 2.762975 5.631863 41 H 3.363282 5.287690 4.219978 3.180650 4.520108 42 H 3.383830 7.994830 4.832817 6.932984 6.050644 43 H 2.132291 8.009812 4.112010 6.554897 4.560610 44 H 2.795312 5.157572 2.687329 3.642207 2.566839 45 H 4.096933 4.596045 3.788575 2.556621 3.026877 46 H 4.243613 7.405487 6.247151 2.661312 3.059937 47 H 4.431362 8.590073 6.841767 3.892256 2.515894 48 H 3.072651 7.889557 5.747185 3.761490 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316753 0.000000 38 H 4.708938 2.456761 0.000000 39 H 6.282199 4.950987 4.296781 0.000000 40 H 4.743706 4.291549 4.950567 2.471002 0.000000 41 H 8.225217 8.821477 10.108636 7.363612 5.465894 42 H 11.090125 12.235570 13.915631 11.593422 9.509788 43 H 9.718456 11.143424 13.114946 11.547299 9.242492 44 H 6.059203 7.091798 9.038679 8.290255 6.108899 45 H 4.860861 5.513462 7.322381 6.659429 4.598361 46 H 5.801911 6.886817 8.469249 6.397759 4.060318 47 H 5.352693 6.962106 8.866994 7.550252 5.159944 48 H 6.692474 8.111260 9.929698 8.104853 5.718845 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967139 4.508150 0.000000 45 H 4.571873 7.185465 6.066513 1.770685 0.000000 46 H 3.490951 6.390447 6.053691 4.763551 4.408172 47 H 4.893986 6.873574 5.987130 4.914527 4.827107 48 H 3.557196 5.135112 4.549728 4.420181 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780266705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000006 -0.000011 0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3040 2474. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000168 -0.000000102 2 9 0.000000216 0.000000731 0.000000420 3 9 -0.000000005 0.000000669 0.000000190 4 8 -0.000000110 0.000000091 -0.000000101 5 7 0.000000571 -0.000000050 0.000000523 6 7 0.000000134 -0.000000331 0.000000306 7 7 0.000000421 -0.000000216 0.000000419 8 7 -0.000000048 -0.000000071 -0.000000153 9 7 -0.000000405 -0.000001514 -0.000000645 10 6 0.000000349 -0.000000296 0.000000681 11 6 0.000000378 0.000000130 0.000000517 12 6 0.000000266 0.000000354 0.000000373 13 6 0.000000128 0.000000048 0.000000138 14 6 -0.000000050 0.000000369 -0.000000079 15 6 -0.000000179 0.000000497 -0.000000273 16 6 -0.000000130 0.000000242 -0.000000113 17 6 -0.000000138 -0.000000120 -0.000000105 18 6 -0.000000203 -0.000000213 -0.000000280 19 6 -0.000000610 -0.000001142 -0.000000785 20 6 -0.000000228 -0.000000523 -0.000000367 21 6 -0.000000211 -0.000000670 -0.000000268 22 6 -0.000000259 -0.000000939 -0.000000417 23 6 -0.000000297 -0.000001032 -0.000000538 24 6 -0.000000337 -0.000000857 -0.000000422 25 6 -0.000000337 -0.000000567 -0.000000410 26 6 0.000000152 0.000000473 0.000000167 27 6 -0.000000026 0.000000495 0.000000190 28 6 0.000000260 0.000000622 0.000000036 29 6 0.000000185 0.000000870 0.000000401 30 6 0.000000201 0.000000898 0.000000412 31 6 0.000000286 0.000000604 0.000000239 32 1 0.000000425 -0.000000541 0.000000566 33 1 0.000000538 0.000000188 0.000000703 34 1 -0.000000091 0.000000003 -0.000000087 35 1 0.000000082 0.000000514 0.000000083 36 1 -0.000000188 -0.000000200 -0.000000226 37 1 -0.000000170 -0.000000623 -0.000000281 38 1 -0.000000284 -0.000001070 -0.000000469 39 1 -0.000000437 -0.000000861 -0.000000588 40 1 -0.000000305 -0.000000427 -0.000000432 41 1 0.000000014 0.000000294 0.000000034 42 1 0.000000259 0.000001023 0.000000353 43 1 0.000000339 0.000001044 0.000000486 44 1 0.000000338 0.000000232 0.000000452 45 1 0.000000170 -0.000000042 0.000000223 46 1 -0.000000252 0.000000406 -0.000000310 47 1 -0.000000249 0.000000619 -0.000000310 48 1 -0.000000157 0.000000722 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000050 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.27D-11 DEPred=-2.57D-11 R= 4.96D-01 Trust test= 4.96D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.15511321D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 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0.00245 D83 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11724 -0.00000 0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 0.00000 0.00000 0.00000 0.01527 D89 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D91 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D100 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.340364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927011 6.670889 2 9 0 -1.997751 10.815100 2.821755 3 9 0 2.359734 9.388032 -0.061920 4 8 0 1.085624 8.421231 4.461230 5 7 0 1.126782 11.192980 5.092103 6 7 0 2.133690 10.914642 5.950870 7 7 0 2.715834 12.606092 4.574899 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766029 4.254087 11.994215 10 6 0 3.058717 11.785214 5.601496 11 6 0 1.495595 12.200625 4.282500 12 6 0 -0.102802 10.427993 5.112373 13 6 0 -0.055573 9.191725 4.175585 14 6 0 -1.349483 8.336416 4.371343 15 6 0 -1.363223 7.113832 3.443056 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192678 7.231306 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984002 4.723213 11.281817 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114162 6.374096 10.060769 22 6 0 0.817826 5.812365 10.915237 23 6 0 2.013697 5.303872 10.399545 24 6 0 2.264848 5.364925 9.026428 25 6 0 1.323787 5.925826 8.179840 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174694 9.300932 1.960735 28 6 0 1.276523 9.742005 0.653128 29 6 0 0.310457 10.530604 0.055140 30 6 0 -0.801523 10.887487 0.807240 31 6 0 -0.900504 10.445496 2.113009 32 1 0 4.012352 11.835276 6.107976 33 1 0 0.851219 12.602851 3.514222 34 1 0 0.925571 7.985645 5.320491 35 1 0 -2.207847 8.969397 4.137417 36 1 0 -2.742837 7.006198 8.933919 37 1 0 -1.027353 6.785462 10.475279 38 1 0 0.628385 5.772767 11.981485 39 1 0 3.192739 4.971130 8.628309 40 1 0 1.513384 5.968263 7.114589 41 1 0 1.952437 8.686501 2.392885 42 1 0 0.429436 10.854613 -0.971498 43 1 0 -1.592425 11.502731 0.395405 44 1 0 -0.928560 11.082706 4.834576 45 1 0 -0.245197 10.104483 6.142789 46 1 0 -0.478100 6.499645 3.616349 47 1 0 -2.251522 6.506140 3.627331 48 1 0 -1.372652 7.422603 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476907 3.880719 5.598389 2.842937 0.000000 6 N 5.963136 5.183635 6.207678 3.087809 1.352338 7 N 7.660959 5.338450 5.655334 4.492612 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369514 9 N 9.342946 12.664994 13.178977 9.016403 10.136716 10 C 7.242504 5.851150 6.189453 4.063211 2.083890 11 C 6.630861 4.031987 5.247037 3.805764 1.344183 12 C 4.116109 2.997934 5.823994 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875202 2.438241 3.848550 15 C 3.699055 3.806314 5.596182 2.956826 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273321 17 C 1.718774 6.327721 9.534454 4.992163 5.946708 18 C 2.540405 6.335999 8.794918 4.090506 5.348074 19 C 8.188604 11.554289 12.281311 7.987464 9.144381 20 C 3.985330 7.619285 9.498262 4.765177 6.046813 21 C 4.700653 8.699066 10.847710 6.081537 7.032015 22 C 6.073184 9.922665 11.647354 6.966499 7.934441 23 C 6.759169 10.192558 11.235762 6.770734 7.977290 24 C 6.291675 9.293660 9.939439 5.618951 7.123225 25 C 4.977413 7.977888 8.999259 4.484622 6.108670 26 C 5.271429 2.370688 3.620220 2.358993 3.017028 27 C 6.426982 3.619180 2.345856 2.652221 3.658908 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832707 3.614266 2.349193 4.946106 5.145496 30 C 6.919362 2.344028 3.605184 4.795350 4.708687 31 C 5.605982 1.357526 4.059273 3.681915 3.680166 32 H 8.027220 6.925413 6.840158 4.788863 3.125869 33 H 6.817616 3.433976 5.039788 4.293916 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221745 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240265 10.612939 6.055112 6.874783 37 H 4.424467 8.703797 11.370060 6.580972 7.283206 38 H 6.770436 10.780648 12.692963 7.986093 8.780131 39 H 7.115402 9.737004 9.783813 5.805831 7.448782 40 H 4.918652 7.365346 7.994586 3.638729 5.615833 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864408 4.503506 2.589255 5.988862 6.112941 43 H 7.354135 2.554271 4.505625 5.761816 5.435900 44 H 4.186257 2.294827 6.136812 3.358537 2.074346 45 H 3.532790 3.821739 6.767376 2.726181 2.042325 46 H 4.196413 4.643692 5.470442 2.617547 5.175026 47 H 3.436248 4.390955 6.571115 3.936941 5.960282 48 H 4.593225 3.475724 4.882339 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421715 0.000000 9 N 9.140544 11.220746 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903788 0.000000 11 C 2.200994 1.318668 5.660003 11.303666 2.087024 12 C 2.437581 3.602458 3.365348 10.022212 3.475125 13 C 3.303475 4.415659 2.969721 10.005792 4.296301 14 C 4.612445 5.899014 2.477098 10.046992 5.730594 15 C 5.741401 6.934313 3.180426 10.373509 6.784853 16 C 4.718841 6.436032 1.300248 8.886053 5.988520 17 C 6.051467 8.058611 2.302734 7.749850 7.363973 18 C 5.247961 7.370260 1.381593 6.857718 6.549610 19 C 8.214366 10.353474 6.488914 1.157220 9.063304 20 C 5.621260 7.855854 2.467293 5.384142 6.838750 21 C 6.523854 8.771626 3.729673 4.825820 7.696264 22 C 7.239452 9.484569 4.874557 3.504900 8.302551 23 C 7.161414 9.367066 5.086923 2.591465 8.131490 24 C 6.346307 8.511991 4.253890 3.506461 7.319869 25 C 5.523815 7.717470 2.875532 4.827910 6.632516 26 C 4.034164 4.378971 4.429816 11.345654 4.667252 27 C 4.409637 4.486986 5.192895 11.526334 4.793364 28 C 5.493258 5.065067 6.538875 12.842708 5.642452 29 C 6.183146 5.524645 7.208201 13.923978 6.315777 30 C 5.922258 5.433291 6.683942 13.784518 6.220310 31 C 4.914836 4.879240 5.358007 12.559789 5.444247 32 H 2.098004 2.150684 6.344558 9.601193 1.080948 33 H 3.229866 2.145189 6.157199 12.251867 3.146155 34 H 3.230472 5.010935 1.933014 8.156673 4.366462 35 H 5.091319 6.136740 3.316961 10.938493 6.148907 36 H 6.924957 8.953041 3.344976 7.700965 8.222047 37 H 6.892938 9.094265 4.065646 5.629524 8.089947 38 H 8.066793 10.291224 5.831112 3.485881 9.097269 39 H 6.604210 8.657379 4.894089 3.488859 7.457298 40 H 5.119148 7.208098 2.530721 5.641237 6.205998 41 H 4.201989 4.550511 4.944997 10.729443 4.595765 42 H 7.129324 6.249625 8.280944 14.926805 7.140266 43 H 6.715130 6.103005 7.438729 14.689733 6.986867 44 H 3.263699 3.958503 4.077594 10.951239 4.120687 45 H 2.520376 4.181391 2.755488 9.195448 3.746159 46 H 5.635923 6.957638 3.005709 9.656283 6.662366 47 H 6.638057 7.923504 3.472892 10.549285 7.743680 48 H 6.092833 6.951970 4.187347 11.338541 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895165 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976452 2.526698 1.506845 2.481720 17 C 7.236348 4.808039 4.826090 3.916754 4.665898 18 C 6.680749 4.390957 4.277090 3.673236 4.351179 19 C 10.349757 8.951811 8.927773 8.921265 9.276831 20 C 7.383738 5.363033 5.287829 4.937676 5.488938 21 C 8.362305 6.396940 6.525171 6.143801 6.775064 22 C 9.233765 7.471601 7.589849 7.341023 7.892039 23 C 9.233194 7.660965 7.624628 7.539663 7.941805 24 C 8.356039 6.823507 6.599956 6.600225 6.884447 25 C 7.388632 5.631521 5.348158 5.240417 5.573913 26 C 3.311832 2.515273 1.525467 2.537206 2.998824 27 C 3.728510 3.582608 2.535950 3.621158 3.663564 28 C 4.389209 4.717837 3.805916 4.764106 4.653950 29 C 4.697244 5.075127 4.347947 5.118542 5.094459 30 C 4.367896 4.385603 3.844191 4.417131 4.637187 31 C 3.678106 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633792 7.634831 33 H 1.080397 2.862559 3.591023 4.876495 5.919302 34 H 4.378173 2.658181 1.930824 2.489939 3.086001 35 H 4.917048 2.740302 2.164063 1.091867 2.153751 36 H 8.159783 5.769114 5.885546 4.952576 5.662551 37 H 8.604635 6.548556 6.813266 6.306129 7.047892 38 H 10.066965 8.330095 8.549219 8.270340 8.869595 39 H 8.604182 7.280093 6.942024 7.076630 7.227365 40 H 6.845683 5.148798 4.635739 4.618394 4.802849 41 H 4.016020 3.827847 2.732284 3.865169 3.817034 42 H 5.527472 6.121991 5.430737 6.168616 6.057670 43 H 5.013226 5.061998 4.689609 5.088482 5.348191 44 H 2.725996 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069630 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295909 6.771167 27 C 4.878296 7.245451 6.566109 10.540951 7.384108 28 C 6.127901 8.532494 7.914710 11.877406 8.761555 29 C 6.575929 8.988851 8.556218 12.919439 9.553525 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530375 6.859199 6.612005 11.484813 7.766190 32 H 6.772565 7.962736 7.060508 8.854805 7.138090 33 H 5.741493 7.651102 7.229806 11.268228 8.081980 34 H 2.451170 4.201302 3.186771 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296225 9.786975 6.927987 42 H 7.639253 10.054215 9.631883 13.937848 10.623509 43 H 6.509480 8.771561 8.658743 13.616883 9.865588 44 H 3.391315 5.163531 5.013864 9.864998 6.126690 45 H 2.566226 3.952371 3.545706 8.111436 4.479855 46 H 2.769555 4.794069 4.199601 8.596584 5.102675 47 H 2.685485 4.465471 4.391187 9.443553 5.585746 48 H 3.436835 5.699225 5.407532 10.257522 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075602 9.032093 7.931292 6.723575 27 C 8.708505 9.616681 9.375176 8.161163 7.077488 28 C 10.088634 10.998334 10.734668 9.499882 8.439008 29 C 10.842946 11.851621 11.714370 10.535079 9.393699 30 C 10.318477 11.425881 11.450526 10.366116 9.137300 31 C 8.964459 10.094443 10.178189 9.144780 7.885514 32 H 7.904251 8.342074 8.066686 7.310032 6.814881 33 H 9.087718 10.044243 10.101194 9.207080 8.159287 34 H 5.113548 6.002994 5.845743 4.732421 3.546451 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246078 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271306 9.065235 8.692096 7.425251 6.442467 42 H 11.919793 12.917801 12.752303 11.552659 10.432632 43 H 11.041170 12.200674 12.309053 11.271458 10.010175 44 H 7.081479 8.234124 8.545214 7.775763 6.546546 45 H 5.411426 6.506040 6.802091 6.089262 4.906370 46 H 6.455910 7.444834 7.324662 6.170924 4.939789 47 H 6.780478 7.938250 8.093233 7.130934 5.817641 48 H 7.837401 8.942074 8.944596 7.837217 6.554285 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638029 5.628038 6.451505 7.214085 7.222846 33 H 3.154592 3.663417 4.068314 4.068400 3.605798 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212818 37 H 8.334132 9.147352 10.513022 11.153256 10.504693 38 H 10.051037 10.637755 12.021091 12.844291 12.372096 39 H 8.156038 8.202208 9.488764 10.616710 10.588981 40 H 5.909359 6.146837 7.486502 8.491043 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913693 4.968197 4.034065 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649656 4.729934 5.436236 5.220044 47 H 4.008903 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194831 3.928988 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482855 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996799 4.958499 0.000000 35 H 2.825994 7.126517 4.790432 3.490808 0.000000 36 H 7.857975 8.771461 8.579794 5.241507 5.210259 37 H 9.129047 8.364961 9.264305 5.641471 6.806734 38 H 11.025367 9.094139 10.880912 7.025240 8.932640 39 H 9.443117 7.358012 9.480493 5.016873 8.082115 40 H 7.133602 6.456001 7.577523 2.762996 5.631867 41 H 3.363282 5.287715 4.219937 3.180649 4.520109 42 H 3.383830 7.994870 4.832797 6.932983 6.050646 43 H 2.132291 8.009843 4.112017 6.554897 4.560612 44 H 2.795309 5.157569 2.687338 3.642211 2.566843 45 H 4.096931 4.596040 3.788579 2.556628 3.026868 46 H 4.243606 7.405493 6.247131 2.661314 3.059937 47 H 4.431359 8.590076 6.841759 3.892255 2.515895 48 H 3.072644 7.889571 5.747170 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821462 10.108621 7.363616 5.465901 42 H 11.090126 12.235560 13.915622 11.593425 9.509794 43 H 9.718461 11.143419 13.114944 11.547308 9.242501 44 H 6.059218 7.091797 9.038686 8.290288 6.108934 45 H 4.860862 5.513450 7.322383 6.659469 4.598404 46 H 5.801912 6.886820 8.469248 6.397746 4.060303 47 H 5.352693 6.962112 8.866995 7.550233 5.159923 48 H 6.692474 8.111261 9.929697 8.104844 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967133 4.508146 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490947 6.390439 6.053683 4.763553 4.408174 47 H 4.893986 6.873571 5.987125 4.914531 4.827105 48 H 3.557200 5.135108 4.549720 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778234136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000005 0.000005 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3494 3345. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 0.000000217 -0.000000046 2 9 0.000000353 0.000000669 0.000000351 3 9 0.000000108 0.000000629 0.000000095 4 8 0.000000095 0.000000046 0.000000017 5 7 0.000000021 0.000000061 0.000000246 6 7 0.000000604 -0.000000406 0.000000556 7 7 0.000000295 -0.000000227 0.000000799 8 7 -0.000000187 -0.000000061 -0.000000161 9 7 -0.000000474 -0.000001452 -0.000000699 10 6 0.000000416 -0.000000280 0.000000315 11 6 0.000000773 0.000000177 0.000000630 12 6 0.000000145 -0.000000158 0.000000255 13 6 0.000000000 0.000000360 0.000000134 14 6 -0.000000022 0.000000384 0.000000024 15 6 -0.000000192 0.000000567 -0.000000171 16 6 0.000000005 0.000000089 -0.000000054 17 6 -0.000000182 -0.000000105 -0.000000245 18 6 -0.000000125 -0.000000209 -0.000000297 19 6 -0.000000494 -0.000001235 -0.000000684 20 6 -0.000000267 -0.000000479 -0.000000231 21 6 -0.000000265 -0.000000691 -0.000000415 22 6 -0.000000266 -0.000000965 -0.000000492 23 6 -0.000000304 -0.000001021 -0.000000477 24 6 -0.000000363 -0.000000781 -0.000000480 25 6 -0.000000256 -0.000000560 -0.000000435 26 6 0.000000105 0.000000479 0.000000213 27 6 0.000000260 0.000000407 -0.000000034 28 6 0.000000006 0.000000685 0.000000318 29 6 0.000000242 0.000000868 0.000000276 30 6 0.000000350 0.000000871 0.000000320 31 6 -0.000000029 0.000000839 0.000000389 32 1 0.000000378 -0.000000575 0.000000472 33 1 0.000000433 0.000000266 0.000000662 34 1 -0.000000063 -0.000000099 -0.000000041 35 1 0.000000008 0.000000553 0.000000068 36 1 -0.000000135 -0.000000181 -0.000000235 37 1 -0.000000179 -0.000000673 -0.000000273 38 1 -0.000000313 -0.000001105 -0.000000428 39 1 -0.000000405 -0.000000826 -0.000000587 40 1 -0.000000291 -0.000000382 -0.000000423 41 1 -0.000000018 0.000000303 0.000000012 42 1 0.000000234 0.000001024 0.000000400 43 1 0.000000330 0.000001052 0.000000506 44 1 0.000000249 0.000000294 0.000000352 45 1 0.000000195 -0.000000042 0.000000320 46 1 -0.000000245 0.000000382 -0.000000323 47 1 -0.000000257 0.000000598 -0.000000310 48 1 -0.000000149 0.000000692 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000060 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -2.09D-11 DEPred=-1.34D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.91478161D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 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-3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03544 0.00000 0.00000 0.00000 0.00000 0.03544 D14 -1.56807 0.00000 0.00000 0.00002 0.00002 -1.56805 D15 2.57259 0.00000 0.00000 0.00002 0.00002 2.57261 D16 0.53219 0.00000 0.00000 0.00002 0.00002 0.53221 D17 1.54113 0.00000 0.00000 0.00002 0.00002 1.54115 D18 -0.60139 0.00000 0.00000 0.00002 0.00002 -0.60137 D19 -2.64179 0.00000 0.00000 0.00002 0.00002 -2.64177 D20 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D23 -3.13553 -0.00000 0.00000 -0.00000 -0.00000 -3.13553 D24 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D25 3.13497 0.00000 0.00000 -0.00000 -0.00000 3.13497 D26 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D27 -3.12027 0.00000 0.00000 -0.00000 -0.00000 -3.12027 D28 0.01270 0.00000 0.00000 0.00000 0.00000 0.01270 D29 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D30 0.91733 0.00000 0.00000 0.00001 0.00001 0.91734 D31 3.03352 0.00000 0.00000 0.00001 0.00001 3.03353 D32 -1.13131 0.00000 0.00000 0.00001 0.00001 -1.13130 D33 3.04471 0.00000 0.00000 0.00001 0.00001 3.04472 D34 -1.12229 -0.00000 0.00000 0.00001 0.00001 -1.12228 D35 0.99608 0.00000 0.00000 0.00001 0.00001 0.99608 D36 -1.14795 0.00000 0.00000 0.00001 0.00001 -1.14794 D37 0.96823 0.00000 0.00000 0.00001 0.00001 0.96824 D38 3.08659 0.00000 0.00000 0.00001 0.00001 3.08660 D39 -1.05074 0.00000 0.00000 0.00000 0.00000 -1.05074 D40 1.07910 0.00000 0.00000 0.00000 0.00000 1.07911 D41 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D42 3.12133 0.00000 0.00000 0.00000 0.00000 3.12133 D43 -1.03201 0.00000 0.00000 0.00000 0.00000 -1.03201 D44 1.03325 0.00000 0.00000 0.00000 0.00000 1.03326 D45 1.01147 0.00000 0.00000 0.00000 0.00000 1.01148 D46 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D47 -1.07660 0.00000 0.00000 0.00000 0.00000 -1.07660 D48 -0.01202 0.00000 0.00000 0.00000 0.00000 -0.01202 D49 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D50 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 D51 -1.05902 -0.00000 0.00000 0.00000 0.00000 -1.05902 D52 -2.10801 0.00000 0.00000 0.00000 0.00000 -2.10801 D53 1.05017 0.00000 0.00000 0.00000 0.00000 1.05017 D54 1.00190 0.00000 0.00000 0.00000 0.00000 1.00190 D55 3.09649 0.00000 0.00000 0.00000 0.00000 3.09649 D56 -1.09533 0.00000 0.00000 0.00000 0.00000 -1.09533 D57 -1.14217 -0.00000 0.00000 0.00000 0.00000 -1.14216 D58 0.95242 -0.00000 0.00000 0.00000 0.00000 0.95242 D59 3.04379 -0.00000 0.00000 0.00000 0.00000 3.04379 D60 3.07845 0.00000 0.00000 0.00000 0.00000 3.07845 D61 -1.11015 0.00000 0.00000 0.00000 0.00000 -1.11015 D62 0.98122 0.00000 0.00000 0.00000 0.00000 0.98122 D63 2.38424 0.00000 0.00000 0.00001 0.00001 2.38425 D64 -0.78818 0.00000 0.00000 0.00001 0.00001 -0.78818 D65 -1.74657 0.00000 0.00000 0.00001 0.00001 -1.74656 D66 1.36419 0.00000 0.00000 0.00001 0.00001 1.36420 D67 0.32350 0.00000 0.00000 0.00001 0.00001 0.32351 D68 -2.84893 0.00000 0.00000 0.00001 0.00001 -2.84892 D69 -0.01240 -0.00000 0.00000 -0.00000 -0.00000 -0.01240 D70 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D71 3.10639 0.00000 0.00000 0.00000 0.00000 3.10639 D72 -0.02160 -0.00000 0.00000 -0.00000 -0.00000 -0.02160 D73 2.84582 0.00000 0.00000 0.00002 0.00002 2.84584 D74 -0.29799 0.00000 0.00000 0.00002 0.00002 -0.29797 D75 -0.31006 0.00000 0.00000 0.00002 0.00002 -0.31004 D76 2.82932 0.00000 0.00000 0.00002 0.00002 2.82934 D77 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D78 -0.03100 0.00000 0.00000 0.00000 0.00000 -0.03100 D79 -0.01079 -0.00000 0.00000 0.00000 0.00000 -0.01079 D80 3.11279 0.00000 0.00000 0.00000 0.00000 3.11279 D81 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13178 D82 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D83 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D84 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11724 0.00000 0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 -0.00000 0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 0.00000 -0.00000 -0.00000 -3.13159 D93 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14081 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 0.00000 0.00000 0.00000 -0.00405 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D100 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.782577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976561 7.927004 6.670885 2 9 0 -1.997742 10.815110 2.821768 3 9 0 2.359726 9.388031 -0.061926 4 8 0 1.085625 8.421217 4.461224 5 7 0 1.126790 11.192973 5.092098 6 7 0 2.133719 10.914620 5.950837 7 7 0 2.715828 12.606099 4.574886 8 7 0 -0.490486 7.381934 6.489621 9 7 0 3.766027 4.254107 11.994229 10 6 0 3.058736 11.785201 5.601459 11 6 0 1.495583 12.200634 4.282507 12 6 0 -0.102792 10.427982 5.112378 13 6 0 -0.055570 9.191718 4.175586 14 6 0 -1.349483 8.336414 4.371342 15 6 0 -1.363229 7.113832 3.443054 16 6 0 -1.475576 7.878470 5.801367 17 6 0 -2.192683 7.231298 8.033130 18 6 0 -0.873241 7.015040 7.765430 19 6 0 2.983999 4.723229 11.281828 20 6 0 0.122007 6.432873 8.683174 21 6 0 -0.114180 6.374075 10.060768 22 6 0 0.817810 5.812349 10.915239 23 6 0 2.013693 5.303881 10.399553 24 6 0 2.264858 5.364955 9.026439 25 6 0 1.323796 5.925850 8.179849 26 6 0 0.065315 9.651159 2.725982 27 6 0 1.174692 9.300928 1.960733 28 6 0 1.276520 9.742006 0.653127 29 6 0 0.310456 10.530614 0.055145 30 6 0 -0.801520 10.887499 0.807250 31 6 0 -0.900500 10.445502 2.113017 32 1 0 4.012382 11.835256 6.107918 33 1 0 0.851190 12.602873 3.514250 34 1 0 0.925573 7.985632 5.320486 35 1 0 -2.207845 8.969399 4.137418 36 1 0 -2.742843 7.006190 8.933914 37 1 0 -1.027381 6.785420 10.475274 38 1 0 0.628357 5.772734 11.981484 39 1 0 3.192759 4.971180 8.628325 40 1 0 1.513404 5.968304 7.114600 41 1 0 1.952433 8.686492 2.392877 42 1 0 0.429434 10.854626 -0.971493 43 1 0 -1.592419 11.502749 0.395419 44 1 0 -0.928553 11.082694 4.834591 45 1 0 -0.245175 10.104467 6.142794 46 1 0 -0.478108 6.499640 3.616346 47 1 0 -2.251531 6.506144 3.627327 48 1 0 -1.372656 7.422604 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650613 4.233874 4.797598 0.000000 5 N 5.476916 3.880706 5.598384 2.842943 0.000000 6 N 5.963160 5.183623 6.207646 3.087800 1.352338 7 N 7.660968 5.338427 5.655333 4.492629 2.188487 8 N 2.551573 5.245156 7.420978 2.771034 4.369516 9 N 9.342947 12.664984 13.178988 9.016403 10.136707 10 C 7.242525 5.851131 6.189424 4.063212 2.083890 11 C 6.630863 4.031967 5.247054 3.805785 1.344183 12 C 4.116113 2.997933 5.823994 2.421454 1.448273 13 C 4.044529 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994220 5.875202 2.438241 3.848551 15 C 3.699051 3.806319 5.596183 2.956824 5.055584 16 C 1.735330 4.215984 7.167044 2.941141 4.273325 17 C 1.718774 6.327717 9.534456 4.992166 5.946717 18 C 2.540405 6.335994 8.794922 4.090509 5.348079 19 C 8.188605 11.554280 12.281321 7.987464 9.144374 20 C 3.985330 7.619279 9.498269 4.765179 6.046814 21 C 4.700652 8.699065 10.847722 6.081547 7.032032 22 C 6.073183 9.922662 11.647367 6.966507 7.934454 23 C 6.759170 10.192551 11.235771 6.770734 7.977285 24 C 6.291677 9.293648 9.939442 5.618942 7.123203 25 C 4.977415 7.977876 8.999261 4.484613 6.108649 26 C 5.271430 2.370688 3.620220 2.358994 3.017022 27 C 6.426982 3.619180 2.345856 2.652222 3.658904 28 C 7.589225 4.071283 1.345338 4.035162 4.672493 29 C 7.832706 3.614266 2.349193 4.946107 5.145485 30 C 6.919361 2.344028 3.605184 4.795351 4.708675 31 C 5.605981 1.357526 4.059273 3.681915 3.680155 32 H 8.027247 6.925394 6.840114 4.788859 3.125870 33 H 6.817607 3.433954 5.039834 4.293946 2.133864 34 H 4.129608 4.774443 5.744029 0.976566 3.221751 35 H 2.845341 2.276341 6.218717 3.354444 4.120132 36 H 2.454348 7.240261 10.612941 6.055115 6.874792 37 H 4.424465 8.703801 11.370077 6.580989 7.283238 38 H 6.770435 10.780648 12.692980 7.986105 8.780152 39 H 7.115404 9.736987 9.783812 5.805816 7.448747 40 H 4.918656 7.365330 7.994581 3.638707 5.615795 41 H 6.570628 4.507643 2.585363 2.258271 3.774908 42 H 8.864407 4.503506 2.589255 5.988863 6.112930 43 H 7.354133 2.554271 4.505625 5.761816 5.435886 44 H 4.186250 2.294826 6.136819 3.358537 2.074345 45 H 3.532802 3.821743 6.767373 2.726177 2.042326 46 H 4.196409 4.643697 5.470447 2.617545 5.175029 47 H 3.436241 4.390959 6.571115 3.936940 5.960283 48 H 4.593221 3.475732 4.882337 3.362089 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433578 6.421725 0.000000 9 N 9.140539 11.220754 7.629018 0.000000 10 C 1.317434 1.358422 5.724908 9.903794 0.000000 11 C 2.200994 1.318667 5.660008 11.303666 2.087023 12 C 2.437583 3.602458 3.365339 10.022193 3.475126 13 C 3.303467 4.415663 2.969719 10.005788 4.296297 14 C 4.612445 5.899016 2.477098 10.046993 5.730595 15 C 5.741395 6.934316 3.180429 10.373518 6.784849 16 C 4.718852 6.436039 1.300248 8.886054 5.988531 17 C 6.051492 8.058623 2.302734 7.749851 7.363997 18 C 5.247979 7.370273 1.381593 6.857719 6.549630 19 C 8.214364 10.353484 6.488914 1.157220 9.063312 20 C 5.621273 7.855867 2.467294 5.384142 6.838769 21 C 6.523889 8.771657 3.729675 4.825820 7.696305 22 C 7.239480 9.484597 4.874559 3.504900 8.302588 23 C 7.161415 9.367076 5.086923 2.591465 8.131502 24 C 6.346283 8.511983 4.253889 3.506461 7.319855 25 C 5.523793 7.717462 2.875530 4.827910 6.632503 26 C 4.034144 4.378965 4.429816 11.345652 4.667234 27 C 4.409611 4.486987 5.192898 11.526338 4.793342 28 C 5.493228 5.065060 6.538878 12.842713 5.642423 29 C 6.183117 5.524628 7.208202 13.923980 6.315745 30 C 5.922234 5.433268 6.683942 13.784516 6.220280 31 C 4.914816 4.879221 5.358006 12.559785 5.444224 32 H 2.098004 2.150684 6.344572 9.601206 1.080948 33 H 3.229866 2.145189 6.157201 12.251865 3.146155 34 H 3.230469 5.010952 1.933017 8.156672 4.366469 35 H 5.091321 6.136735 3.316960 10.938491 6.148905 36 H 6.924986 8.953054 3.344975 7.700966 8.222075 37 H 6.892995 9.094311 4.065650 5.629523 8.090008 38 H 8.066834 10.291264 5.831114 3.485881 9.097320 39 H 6.604164 8.657356 4.894087 3.488859 7.457262 40 H 5.119100 7.208072 2.530717 5.641237 6.205960 41 H 4.201964 4.550522 4.945002 10.729450 4.595749 42 H 7.129294 6.249606 8.280946 14.926809 7.140231 43 H 6.715108 6.102976 7.438728 14.689729 6.986836 44 H 3.263704 3.958500 4.077578 10.951214 4.120689 45 H 2.520384 4.181392 2.755476 9.195420 3.746164 46 H 5.635916 6.957648 3.005713 9.656295 6.662365 47 H 6.638055 7.923507 3.472897 10.549299 7.743680 48 H 6.092822 6.951969 4.187349 11.338550 6.995823 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386898 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895171 3.919047 2.562067 1.535127 0.000000 16 C 5.460388 2.976450 2.526699 1.506845 2.481719 17 C 7.236351 4.808037 4.826091 3.916753 4.665896 18 C 6.680753 4.390950 4.277090 3.673236 4.351181 19 C 10.349757 8.951793 8.927769 8.921266 9.276839 20 C 7.383742 5.363022 5.287827 4.937676 5.488942 21 C 8.362322 6.396941 6.525176 6.143803 6.775065 22 C 9.233780 7.471597 7.589852 7.341025 7.892042 23 C 9.233195 7.660949 7.624624 7.539664 7.941813 24 C 8.356026 6.823479 6.599945 6.600224 6.884459 25 C 7.388619 5.631493 5.348146 5.240416 5.573924 26 C 3.311836 2.515273 1.525467 2.537207 2.998826 27 C 3.728525 3.582608 2.535950 3.621158 3.663565 28 C 4.389218 4.717837 3.805916 4.764106 4.653952 29 C 4.697242 5.075127 4.347948 5.118542 5.094463 30 C 4.367885 4.385602 3.844191 4.417132 4.637192 31 C 3.678096 3.103677 2.557356 3.122479 3.617063 32 H 3.130480 4.461634 5.222110 6.633792 7.634824 33 H 1.080397 2.862559 3.591038 4.876499 5.919315 34 H 4.378190 2.658178 1.930824 2.489940 3.086001 35 H 4.917043 2.740303 2.164064 1.091867 2.153751 36 H 8.159785 5.769113 5.885547 4.952576 5.662549 37 H 8.604665 6.548570 6.813278 6.306133 7.047890 38 H 10.066987 8.330098 8.549226 8.270343 8.869597 39 H 8.604158 7.280056 6.942008 7.076628 7.227380 40 H 6.845657 5.148758 4.635719 4.618391 4.802864 41 H 4.016044 3.827848 2.732285 3.865169 3.817034 42 H 5.527470 6.121991 5.430737 6.168616 6.057673 43 H 5.013208 5.061997 4.689608 5.088483 5.348196 44 H 2.725991 1.089814 2.184531 2.816706 4.228142 45 H 3.299216 1.089354 2.176918 2.735607 4.181213 46 H 6.069643 4.220290 2.781830 2.168653 1.091192 47 H 6.848163 4.712034 3.512142 2.171897 1.091935 48 H 5.883329 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027594 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933515 3.763056 2.452704 2.418696 25 C 4.160094 3.753844 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295907 6.771167 27 C 4.878297 7.245453 6.566112 10.540955 7.384112 28 C 6.127902 8.532495 7.914712 11.877412 8.761559 29 C 6.575930 8.988851 8.556219 12.919441 9.553527 30 C 5.869397 8.216842 7.963501 12.729696 9.095426 31 C 4.530375 6.859197 6.612003 11.484809 7.766188 32 H 6.772579 7.962770 7.060534 8.854820 7.138116 33 H 5.741492 7.651095 7.229804 11.268227 8.081979 34 H 2.451173 4.201307 3.186775 7.100563 3.790046 35 H 2.120158 4.265888 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820896 2.742408 2.723920 4.581957 2.158009 38 H 6.859629 5.067068 4.644700 2.672083 3.401621 39 H 6.183638 5.870722 4.631880 2.673226 3.401334 40 H 3.782502 4.021683 2.686134 4.591149 2.147611 41 H 4.901219 7.149268 6.296230 9.786983 6.927993 42 H 7.639254 10.054215 9.631884 13.937851 10.623511 43 H 6.509479 8.771558 8.658741 13.616879 9.865585 44 H 3.391304 5.163518 5.013849 9.864974 6.126671 45 H 2.566228 3.952373 3.545697 8.111409 4.479839 46 H 2.769555 4.794067 4.199603 8.596595 5.102680 47 H 2.685485 4.465469 4.391190 9.443566 5.585753 48 H 3.436835 5.699224 5.407533 10.257531 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035582 9.075606 9.032092 7.931285 6.723567 27 C 8.708515 9.616690 9.375180 8.161161 7.077485 28 C 10.088644 10.998344 10.734673 9.499882 8.439006 29 C 10.842953 11.851628 11.714373 10.535076 9.393696 30 C 10.318481 11.425884 11.450524 10.366110 9.137294 31 C 8.964462 10.094445 10.178186 9.144772 7.885505 32 H 7.904305 8.342124 8.066706 7.310020 6.814871 33 H 9.087726 10.044250 10.101193 9.207070 8.159277 34 H 5.113559 6.003002 5.845744 4.732412 3.546440 35 H 6.797442 8.066003 8.394745 7.543183 6.170650 36 H 2.929034 4.246075 5.260285 5.270606 4.274729 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271319 9.065248 8.692104 7.425251 6.442466 42 H 11.919800 12.917809 12.752306 11.552658 10.432630 43 H 11.041171 12.200675 12.309050 11.271451 10.010167 44 H 7.081470 8.234111 8.545191 7.775731 6.546515 45 H 5.411424 6.506031 6.802066 6.089224 4.906333 46 H 6.455912 7.444838 7.324672 6.170939 4.939803 47 H 6.780478 7.938253 8.093245 7.130953 5.817659 48 H 7.837403 8.942077 8.944604 7.837227 6.554295 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638006 5.628006 6.451464 7.214043 7.222810 33 H 3.154613 3.663457 4.068353 4.068423 3.605802 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761196 4.036016 4.987785 5.044223 4.092295 36 H 7.308900 8.320947 9.602677 10.028796 9.212815 37 H 8.334144 9.147367 10.513036 11.153267 10.504702 38 H 10.051046 10.637768 12.021103 12.844301 12.372101 39 H 8.156026 8.202201 9.488759 10.616703 10.588971 40 H 5.909345 6.146826 7.486494 8.491035 8.327066 41 H 2.145404 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982134 4.913699 4.968204 4.034070 45 H 3.460707 4.489024 5.708186 6.127789 5.421318 46 H 3.319658 3.649660 4.729940 5.436243 5.220051 47 H 4.008905 4.725184 5.635940 5.959918 5.408479 48 H 2.672603 3.194830 3.928989 4.239613 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482828 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996803 4.958521 0.000000 35 H 2.825992 7.126517 4.790425 3.490810 0.000000 36 H 7.857973 8.771499 8.579783 5.241512 5.210258 37 H 9.129055 8.365037 9.264321 5.641487 6.806737 38 H 11.025372 9.094206 10.880924 7.025252 8.932642 39 H 9.443104 7.357973 9.480477 5.016857 8.082111 40 H 7.133588 6.455961 7.577504 2.762971 5.631863 41 H 3.363282 5.287687 4.219983 3.180651 4.520108 42 H 3.383830 7.994824 4.832819 6.932984 6.050644 43 H 2.132291 8.009807 4.112008 6.554897 4.560610 44 H 2.795312 5.157572 2.687328 3.642206 2.566838 45 H 4.096933 4.596047 3.788574 2.556620 3.026877 46 H 4.243612 7.405487 6.247153 2.661313 3.059937 47 H 4.431362 8.590074 6.841767 3.892257 2.515894 48 H 3.072651 7.889556 5.747186 3.761491 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316752 0.000000 38 H 4.708937 2.456761 0.000000 39 H 6.282199 4.950987 4.296781 0.000000 40 H 4.743706 4.291549 4.950567 2.471002 0.000000 41 H 8.225217 8.821480 10.108638 7.363610 5.465891 42 H 11.090125 12.235571 13.915632 11.593420 9.509786 43 H 9.718457 11.143425 13.114947 11.547297 9.242490 44 H 6.059206 7.091800 9.038679 8.290249 6.108894 45 H 4.860865 5.513465 7.322382 6.659421 4.598354 46 H 5.801909 6.886818 8.469251 6.397765 4.060323 47 H 5.352691 6.962105 8.866994 7.550257 5.159950 48 H 6.692473 8.111260 9.929699 8.104857 5.718849 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472565 5.967139 4.508150 0.000000 45 H 4.571872 7.185465 6.066513 1.770685 0.000000 46 H 3.490950 6.390446 6.053690 4.763550 4.408172 47 H 4.893986 6.873573 5.987129 4.914526 4.827107 48 H 3.557196 5.135111 4.549727 4.420180 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779782197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 -0.000007 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2266 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000175 -0.000000118 2 9 0.000000161 0.000000746 0.000000419 3 9 0.000000009 0.000000666 0.000000179 4 8 -0.000000141 0.000000091 -0.000000075 5 7 0.000000531 -0.000000269 0.000000654 6 7 0.000000011 -0.000000177 0.000000196 7 7 0.000000697 -0.000000147 0.000000521 8 7 -0.000000082 -0.000000059 -0.000000159 9 7 -0.000000424 -0.000001509 -0.000000658 10 6 0.000000363 -0.000000333 0.000000659 11 6 0.000000200 0.000000031 0.000000533 12 6 0.000000322 0.000000411 0.000000372 13 6 0.000000168 0.000000094 0.000000099 14 6 -0.000000040 0.000000400 -0.000000074 15 6 -0.000000178 0.000000477 -0.000000271 16 6 -0.000000145 0.000000236 -0.000000140 17 6 -0.000000099 -0.000000128 -0.000000124 18 6 -0.000000207 -0.000000231 -0.000000223 19 6 -0.000000524 -0.000001188 -0.000000713 20 6 -0.000000209 -0.000000505 -0.000000454 21 6 -0.000000198 -0.000000686 -0.000000227 22 6 -0.000000275 -0.000000930 -0.000000395 23 6 -0.000000338 -0.000001015 -0.000000534 24 6 -0.000000365 -0.000000839 -0.000000485 25 6 -0.000000323 -0.000000564 -0.000000419 26 6 0.000000139 0.000000481 0.000000145 27 6 -0.000000130 0.000000519 0.000000286 28 6 0.000000273 0.000000631 0.000000015 29 6 0.000000166 0.000000876 0.000000397 30 6 0.000000174 0.000000898 0.000000448 31 6 0.000000473 0.000000533 0.000000223 32 1 0.000000409 -0.000000534 0.000000555 33 1 0.000000491 0.000000232 0.000000617 34 1 -0.000000070 0.000000012 -0.000000131 35 1 0.000000091 0.000000485 0.000000111 36 1 -0.000000195 -0.000000198 -0.000000217 37 1 -0.000000194 -0.000000611 -0.000000272 38 1 -0.000000286 -0.000001062 -0.000000479 39 1 -0.000000431 -0.000000871 -0.000000597 40 1 -0.000000311 -0.000000435 -0.000000415 41 1 0.000000018 0.000000288 0.000000032 42 1 0.000000259 0.000001023 0.000000346 43 1 0.000000334 0.000001047 0.000000475 44 1 0.000000366 0.000000220 0.000000477 45 1 0.000000186 -0.000000028 0.000000188 46 1 -0.000000264 0.000000411 -0.000000316 47 1 -0.000000247 0.000000620 -0.000000311 48 1 -0.000000154 0.000000712 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001509 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000060 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 7.73D-12 DEPred=-1.78D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.99189706D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14052 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 0.00000 0.00000 0.00000 0.00000 1.25574 D6 -0.85315 -0.00000 0.00000 0.00000 0.00000 -0.85315 D7 -2.95112 -0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.897296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927008 6.670888 2 9 0 -1.997751 10.815101 2.821754 3 9 0 2.359733 9.388031 -0.061920 4 8 0 1.085623 8.421231 4.461230 5 7 0 1.126782 11.192979 5.092104 6 7 0 2.133689 10.914641 5.950873 7 7 0 2.715837 12.606089 4.574901 8 7 0 -0.490484 7.381939 6.489621 9 7 0 3.766031 4.254091 11.994214 10 6 0 3.058718 11.785211 5.601500 11 6 0 1.495598 12.200623 4.282501 12 6 0 -0.102803 10.427994 5.112372 13 6 0 -0.055574 9.191726 4.175585 14 6 0 -1.349484 8.336417 4.371343 15 6 0 -1.363225 7.113834 3.443056 16 6 0 -1.475576 7.878473 5.801368 17 6 0 -2.192678 7.231302 8.033133 18 6 0 -0.873238 7.015044 7.765430 19 6 0 2.984003 4.723216 11.281816 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114162 6.374096 10.060769 22 6 0 0.817827 5.812366 10.915237 23 6 0 2.013698 5.303874 10.399544 24 6 0 2.264849 5.364928 9.026427 25 6 0 1.323788 5.925828 8.179840 26 6 0 0.065312 9.651160 2.725980 27 6 0 1.174693 9.300931 1.960735 28 6 0 1.276523 9.742004 0.653128 29 6 0 0.310457 10.530604 0.055140 30 6 0 -0.801523 10.887487 0.807240 31 6 0 -0.900505 10.445496 2.113008 32 1 0 4.012351 11.835273 6.107982 33 1 0 0.851224 12.602848 3.514221 34 1 0 0.925571 7.985646 5.320491 35 1 0 -2.207848 8.969398 4.137418 36 1 0 -2.742838 7.006193 8.933917 37 1 0 -1.027353 6.785461 10.475278 38 1 0 0.628385 5.772767 11.981485 39 1 0 3.192741 4.971133 8.628308 40 1 0 1.513385 5.968265 7.114589 41 1 0 1.952436 8.686501 2.392885 42 1 0 0.429436 10.854612 -0.971499 43 1 0 -1.592425 11.502731 0.395404 44 1 0 -0.928559 11.082707 4.834574 45 1 0 -0.245199 10.104484 6.142788 46 1 0 -0.478102 6.499646 3.616347 47 1 0 -2.251524 6.506142 3.627330 48 1 0 -1.372655 7.422605 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797597 0.000000 5 N 5.476909 3.880720 5.598389 2.842936 0.000000 6 N 5.963137 5.183636 6.207681 3.087810 1.352337 7 N 7.660961 5.338453 5.655335 4.492611 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369512 9 N 9.342946 12.664994 13.178975 9.016402 10.136712 10 C 7.242505 5.851152 6.189457 4.063211 2.083890 11 C 6.630864 4.031990 5.247037 3.805762 1.344183 12 C 4.116112 2.997934 5.823994 2.421454 1.448272 13 C 4.044527 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699054 3.806313 5.596182 2.956827 5.055584 16 C 1.735330 4.215987 7.167042 2.941139 4.273321 17 C 1.718774 6.327723 9.534454 4.992162 5.946709 18 C 2.540405 6.335999 8.794917 4.090506 5.348074 19 C 8.188604 11.554288 12.281309 7.987463 9.144377 20 C 3.985330 7.619286 9.498261 4.765176 6.046811 21 C 4.700653 8.699067 10.847709 6.081537 7.032013 22 C 6.073184 9.922666 11.647352 6.966498 7.934439 23 C 6.759169 10.192559 11.235760 6.770733 7.977287 24 C 6.291675 9.293660 9.939437 5.618950 7.123221 25 C 4.977413 7.977888 8.999258 4.484621 6.108667 26 C 5.271430 2.370688 3.620220 2.358993 3.017029 27 C 6.426982 3.619180 2.345856 2.652221 3.658908 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832708 3.614266 2.349193 4.946106 5.145497 30 C 6.919364 2.344028 3.605184 4.795350 4.708689 31 C 5.605984 1.357526 4.059273 3.681915 3.680168 32 H 8.027220 6.925415 6.840163 4.788863 3.125869 33 H 6.817621 3.433979 5.039785 4.293913 2.133864 34 H 4.129603 4.774443 5.744027 0.976566 3.221743 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240267 10.612938 6.055112 6.874785 37 H 4.424468 8.703798 11.370060 6.580972 7.283205 38 H 6.770436 10.780649 12.692962 7.986092 8.780129 39 H 7.115402 9.737003 9.783811 5.805830 7.448778 40 H 4.918652 7.365346 7.994584 3.638728 5.615830 41 H 6.570626 4.507643 2.585363 2.258269 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112942 43 H 7.354137 2.554271 4.505625 5.761816 5.435901 44 H 4.186262 2.294827 6.136811 3.358537 2.074346 45 H 3.532792 3.821738 6.767376 2.726182 2.042325 46 H 4.196412 4.643691 5.470441 2.617547 5.175025 47 H 3.436245 4.390954 6.571115 3.936941 5.960282 48 H 4.593223 3.475723 4.882339 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421713 0.000000 9 N 9.140539 11.220739 7.629017 0.000000 10 C 1.317434 1.358422 5.724893 9.903780 0.000000 11 C 2.200994 1.318668 5.660002 11.303661 2.087024 12 C 2.437581 3.602458 3.365347 10.022211 3.475125 13 C 3.303475 4.415659 2.969720 10.005791 4.296302 14 C 4.612445 5.899014 2.477098 10.046993 5.730594 15 C 5.741401 6.934313 3.180427 10.373510 6.784853 16 C 4.718840 6.436032 1.300248 8.886053 5.988519 17 C 6.051466 8.058611 2.302734 7.749850 7.363972 18 C 5.247959 7.370258 1.381593 6.857718 6.549607 19 C 8.214361 10.353468 6.488914 1.157220 9.063297 20 C 5.621257 7.855851 2.467293 5.384142 6.838746 21 C 6.523850 8.771623 3.729673 4.825820 7.696259 22 C 7.239448 9.484564 4.874557 3.504900 8.302546 23 C 7.161409 9.367060 5.086923 2.591465 8.131484 24 C 6.346302 8.511985 4.253890 3.506461 7.319863 25 C 5.523811 7.717465 2.875532 4.827909 6.632510 26 C 4.034166 4.378972 4.429816 11.345653 4.667254 27 C 4.409640 4.486987 5.192895 11.526332 4.793366 28 C 5.493261 5.065068 6.538875 12.842706 5.642455 29 C 6.183149 5.524648 7.208200 13.923976 6.315781 30 C 5.922260 5.433294 6.683942 13.784517 6.220313 31 C 4.914838 4.879242 5.358007 12.559789 5.444249 32 H 2.098004 2.150684 6.344554 9.601184 1.080948 33 H 3.229866 2.145189 6.157198 12.251863 3.146155 34 H 3.230470 5.010933 1.933013 8.156673 4.366460 35 H 5.091319 6.136741 3.316960 10.938492 6.148907 36 H 6.924957 8.953043 3.344976 7.700965 8.222047 37 H 6.892935 9.094263 4.065646 5.629524 8.089944 38 H 8.066789 10.291220 5.831112 3.485880 9.097264 39 H 6.604205 8.657372 4.894089 3.488859 7.457291 40 H 5.119144 7.208093 2.530721 5.641237 6.205993 41 H 4.201992 4.550510 4.944996 10.729441 4.595767 42 H 7.129327 6.249628 8.280944 14.926804 7.140269 43 H 6.715133 6.103009 7.438729 14.689733 6.986870 44 H 3.263699 3.958503 4.077595 10.951239 4.120687 45 H 2.520375 4.181391 2.755488 9.195448 3.746158 46 H 5.635924 6.957637 3.005711 9.656285 6.662366 47 H 6.638057 7.923504 3.472894 10.549287 7.743680 48 H 6.092835 6.951970 4.187348 11.338543 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976453 2.526699 1.506845 2.481720 17 C 7.236350 4.808041 4.826090 3.916754 4.665897 18 C 6.680748 4.390958 4.277090 3.673236 4.351180 19 C 10.349752 8.951810 8.927772 8.921265 9.276832 20 C 7.383736 5.363033 5.287828 4.937676 5.488939 21 C 8.362303 6.396940 6.525171 6.143801 6.775064 22 C 9.233763 7.471601 7.589848 7.341023 7.892040 23 C 9.233190 7.660964 7.624627 7.539664 7.941807 24 C 8.356034 6.823507 6.599955 6.600225 6.884449 25 C 7.388628 5.631520 5.348157 5.240418 5.573914 26 C 3.311832 2.515273 1.525467 2.537206 2.998824 27 C 3.728510 3.582608 2.535950 3.621158 3.663564 28 C 4.389208 4.717837 3.805916 4.764107 4.653950 29 C 4.697244 5.075127 4.347947 5.118542 5.094459 30 C 4.367898 4.385603 3.844191 4.417132 4.637187 31 C 3.678108 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222118 6.633791 7.634831 33 H 1.080397 2.862559 3.591022 4.876495 5.919301 34 H 4.378171 2.658181 1.930824 2.489939 3.086002 35 H 4.917049 2.740301 2.164063 1.091867 2.153751 36 H 8.159786 5.769117 5.885547 4.952577 5.662550 37 H 8.604635 6.548557 6.813266 6.306129 7.047893 38 H 10.066963 8.330095 8.549219 8.270340 8.869596 39 H 8.604176 7.280092 6.942023 7.076630 7.227367 40 H 6.845679 5.148797 4.635739 4.618394 4.802850 41 H 4.016018 3.827847 2.732284 3.865169 3.817034 42 H 5.527473 6.121991 5.430737 6.168616 6.057669 43 H 5.013229 5.061998 4.689609 5.088483 5.348190 44 H 2.725997 1.089814 2.184532 2.816713 4.228146 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069628 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540950 7.384107 28 C 6.127901 8.532494 7.914709 11.877405 8.761555 29 C 6.575929 8.988852 8.556218 12.919438 9.553525 30 C 5.869398 8.216845 7.963502 12.729698 9.095427 31 C 4.530376 6.859200 6.612005 11.484813 7.766190 32 H 6.772564 7.962735 7.060504 8.854796 7.138085 33 H 5.741494 7.651105 7.229806 11.268224 8.081978 34 H 2.451169 4.201302 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786973 6.927986 42 H 7.639254 10.054216 9.631883 13.937846 10.623509 43 H 6.509481 8.771563 8.658744 13.616882 9.865588 44 H 3.391317 5.163535 5.013866 9.864999 6.126691 45 H 2.566226 3.952373 3.545707 8.111436 4.479856 46 H 2.769555 4.794069 4.199602 8.596586 5.102676 47 H 2.685485 4.465469 4.391187 9.443555 5.585747 48 H 3.436835 5.699225 5.407532 10.257524 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075601 9.032092 7.931291 6.723574 27 C 8.708505 9.616680 9.375174 8.161162 7.077486 28 C 10.088633 10.998333 10.734667 9.499881 8.439007 29 C 10.842946 11.851620 11.714369 10.535078 9.393698 30 C 10.318477 11.425881 11.450525 10.366116 9.137300 31 C 8.964459 10.094443 10.178189 9.144780 7.885514 32 H 7.904245 8.342067 8.066678 7.310024 6.814874 33 H 9.087718 10.044242 10.101191 9.207076 8.159284 34 H 5.113548 6.002994 5.845743 4.732420 3.546450 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246079 5.260284 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271305 9.065234 8.692095 7.425249 6.442465 42 H 11.919793 12.917801 12.752302 11.552658 10.432631 43 H 11.041170 12.200674 12.309053 11.271458 10.010174 44 H 7.081481 8.234125 8.545214 7.775763 6.546547 45 H 5.411427 6.506041 6.802092 6.089262 4.906370 46 H 6.455911 7.444835 7.324664 6.170926 4.939792 47 H 6.780478 7.938250 8.093235 7.130936 5.817643 48 H 7.837402 8.942075 8.944598 7.837219 6.554287 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628041 6.451509 7.214089 7.222849 33 H 3.154590 3.663414 4.068312 4.068398 3.605798 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044226 4.092298 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334133 9.147351 10.513022 11.153256 10.504694 38 H 10.051037 10.637754 12.021090 12.844290 12.372096 39 H 8.156037 8.202207 9.488762 10.616708 10.588980 40 H 5.909358 6.146835 7.486501 8.491042 8.327077 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968196 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319653 3.649655 4.729933 5.436235 5.220042 47 H 4.008903 4.725183 5.635938 5.959915 5.408475 48 H 2.672601 3.194831 3.928988 4.239609 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482858 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996797 4.958497 0.000000 35 H 2.825994 7.126517 4.790434 3.490808 0.000000 36 H 7.857976 8.771459 8.579798 5.241507 5.210259 37 H 9.129047 8.364957 9.264306 5.641470 6.806734 38 H 11.025367 9.094132 10.880911 7.025239 8.932640 39 H 9.443116 7.358004 9.480488 5.016872 8.082115 40 H 7.133601 6.455995 7.577519 2.762995 5.631867 41 H 3.363282 5.287718 4.219933 3.180649 4.520109 42 H 3.383830 7.994875 4.832796 6.932983 6.050647 43 H 2.132291 8.009847 4.112018 6.554897 4.560613 44 H 2.795308 5.157569 2.687339 3.642211 2.566843 45 H 4.096930 4.596039 3.788579 2.556628 3.026867 46 H 4.243605 7.405493 6.247128 2.661316 3.059937 47 H 4.431358 8.590076 6.841759 3.892256 2.515895 48 H 3.072643 7.889573 5.747169 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821461 10.108620 7.363614 5.465899 42 H 11.090127 12.235560 13.915621 11.593424 9.509792 43 H 9.718463 11.143420 13.114944 11.547307 9.242501 44 H 6.059223 7.091800 9.038687 8.290287 6.108934 45 H 4.860865 5.513452 7.322383 6.659469 4.598404 46 H 5.801911 6.886821 8.469250 6.397749 4.060306 47 H 5.352691 6.962112 8.866996 7.550235 5.159925 48 H 6.692473 8.111261 9.929698 8.104847 5.718839 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490946 6.390437 6.053681 4.763554 4.408175 47 H 4.893986 6.873571 5.987125 4.914532 4.827104 48 H 3.557200 5.135107 4.549718 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778236588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000006 0.000006 -0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2100 287. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000226 -0.000000046 2 9 0.000000370 0.000000670 0.000000349 3 9 0.000000143 0.000000617 0.000000063 4 8 0.000000078 0.000000033 0.000000043 5 7 0.000000192 0.000000258 0.000000234 6 7 0.000000520 -0.000000438 0.000000392 7 7 0.000000309 -0.000000016 0.000000708 8 7 -0.000000209 -0.000000054 -0.000000184 9 7 -0.000000637 -0.000001349 -0.000000846 10 6 0.000000451 -0.000000495 0.000000475 11 6 0.000000482 -0.000000038 0.000000688 12 6 0.000000186 -0.000000146 0.000000249 13 6 -0.000000011 0.000000447 0.000000106 14 6 -0.000000009 0.000000364 0.000000038 15 6 -0.000000188 0.000000587 -0.000000159 16 6 0.000000013 0.000000088 -0.000000055 17 6 -0.000000188 -0.000000104 -0.000000263 18 6 -0.000000106 -0.000000230 -0.000000249 19 6 0.000000007 -0.000001535 -0.000000238 20 6 -0.000000261 -0.000000489 -0.000000208 21 6 -0.000000285 -0.000000690 -0.000000511 22 6 -0.000000480 -0.000000893 -0.000000437 23 6 -0.000000494 -0.000000912 -0.000000605 24 6 -0.000000340 -0.000000731 -0.000000742 25 6 -0.000000312 -0.000000521 -0.000000435 26 6 0.000000094 0.000000470 0.000000207 27 6 0.000000244 0.000000408 -0.000000029 28 6 -0.000000034 0.000000676 0.000000389 29 6 0.000000259 0.000000878 0.000000236 30 6 0.000000341 0.000000882 0.000000335 31 6 -0.000000007 0.000000801 0.000000438 32 1 0.000000441 -0.000000557 0.000000466 33 1 0.000000488 0.000000287 0.000000712 34 1 -0.000000051 -0.000000098 -0.000000061 35 1 0.000000003 0.000000553 0.000000061 36 1 -0.000000129 -0.000000182 -0.000000234 37 1 -0.000000171 -0.000000695 -0.000000271 38 1 -0.000000299 -0.000001133 -0.000000381 39 1 -0.000000345 -0.000000838 -0.000000569 40 1 -0.000000275 -0.000000370 -0.000000405 41 1 -0.000000021 0.000000308 -0.000000005 42 1 0.000000233 0.000001028 0.000000399 43 1 0.000000326 0.000001059 0.000000505 44 1 0.000000261 0.000000265 0.000000359 45 1 0.000000191 -0.000000044 0.000000312 46 1 -0.000000250 0.000000380 -0.000000328 47 1 -0.000000263 0.000000590 -0.000000312 48 1 -0.000000145 0.000000682 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000094 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 3.50D-11 DEPred=-1.90D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.02713477D-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= 2.84207048D-03 Quartic linear search produced a step of -0.81974. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86513 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.851487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927010 6.670888 2 9 0 -1.997742 10.815107 2.821764 3 9 0 2.359731 9.388027 -0.061921 4 8 0 1.085625 8.421220 4.461228 5 7 0 1.126787 11.192979 5.092096 6 7 0 2.133714 10.914632 5.950839 7 7 0 2.715823 12.606105 4.574882 8 7 0 -0.490486 7.381936 6.489623 9 7 0 3.766027 4.254094 11.994222 10 6 0 3.058730 11.785213 5.601460 11 6 0 1.495580 12.200638 4.282502 12 6 0 -0.102793 10.427986 5.112377 13 6 0 -0.055570 9.191721 4.175587 14 6 0 -1.349483 8.336416 4.371344 15 6 0 -1.363228 7.113833 3.443057 16 6 0 -1.475576 7.878473 5.801369 17 6 0 -2.192682 7.231303 8.033134 18 6 0 -0.873241 7.015042 7.765432 19 6 0 2.983999 4.723218 11.281823 20 6 0 0.122007 6.432872 8.683174 21 6 0 -0.114177 6.374075 10.060769 22 6 0 0.817813 5.812347 10.915238 23 6 0 2.013693 5.303874 10.399549 24 6 0 2.264855 5.364946 9.026435 25 6 0 1.323793 5.925845 8.179847 26 6 0 0.065316 9.651158 2.725983 27 6 0 1.174695 9.300927 1.960736 28 6 0 1.276523 9.742003 0.653129 29 6 0 0.310460 10.530608 0.055144 30 6 0 -0.801518 10.887494 0.807247 31 6 0 -0.900499 10.445499 2.113015 32 1 0 4.012375 11.835271 6.107921 33 1 0 0.851187 12.602873 3.514243 34 1 0 0.925572 7.985637 5.320490 35 1 0 -2.207845 8.969399 4.137419 36 1 0 -2.742842 7.006196 8.933918 37 1 0 -1.027376 6.785424 10.475276 38 1 0 0.628363 5.772733 11.981484 39 1 0 3.192754 4.971167 8.628319 40 1 0 1.513399 5.968296 7.114598 41 1 0 1.952436 8.686493 2.392883 42 1 0 0.429439 10.854618 -0.971493 43 1 0 -1.592418 11.502741 0.395414 44 1 0 -0.928556 11.082696 4.834588 45 1 0 -0.245178 10.104474 6.142794 46 1 0 -0.478107 6.499640 3.616351 47 1 0 -2.251530 6.506145 3.627330 48 1 0 -1.372653 7.422604 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797598 0.000000 5 N 5.476915 3.880706 5.598383 2.842945 0.000000 6 N 5.963158 5.183623 6.207647 3.087804 1.352338 7 N 7.660966 5.338427 5.655332 4.492631 2.188487 8 N 2.551573 5.245157 7.420975 2.771033 4.369520 9 N 9.342947 12.664987 13.178980 9.016401 10.136717 10 C 7.242523 5.851131 6.189425 4.063216 2.083890 11 C 6.630861 4.031966 5.247051 3.805786 1.344183 12 C 4.116111 2.997933 5.823994 2.421455 1.448273 13 C 4.044528 2.870585 4.881464 1.406267 2.498598 14 C 2.846559 2.994219 5.875202 2.438241 3.848551 15 C 3.699053 3.806317 5.596183 2.956824 5.055585 16 C 1.735330 4.215985 7.167044 2.941140 4.273326 17 C 1.718774 6.327719 9.534455 4.992164 5.946717 18 C 2.540405 6.335996 8.794920 4.090508 5.348083 19 C 8.188605 11.554283 12.281314 7.987462 9.144383 20 C 3.985330 7.619282 9.498265 4.765177 6.046821 21 C 4.700653 8.699068 10.847718 6.081545 7.032036 22 C 6.073184 9.922665 11.647361 6.966505 7.934460 23 C 6.759170 10.192553 11.235765 6.770733 7.977294 24 C 6.291677 9.293650 9.939437 5.618942 7.123214 25 C 4.977414 7.977878 8.999256 4.484612 6.108659 26 C 5.271430 2.370688 3.620220 2.358994 3.017022 27 C 6.426982 3.619180 2.345856 2.652222 3.658903 28 C 7.589226 4.071283 1.345338 4.035161 4.672492 29 C 7.832706 3.614266 2.349193 4.946107 5.145484 30 C 6.919361 2.344028 3.605184 4.795351 4.708674 31 C 5.605981 1.357526 4.059273 3.681915 3.680154 32 H 8.027244 6.925394 6.840116 4.788864 3.125870 33 H 6.817606 3.433953 5.039830 4.293945 2.133865 34 H 4.129606 4.774443 5.744029 0.976566 3.221753 35 H 2.845342 2.276341 6.218718 3.354444 4.120131 36 H 2.454348 7.240263 10.612940 6.055114 6.874792 37 H 4.424467 8.703804 11.370073 6.580986 7.283240 38 H 6.770436 10.780651 12.692974 7.986102 8.780157 39 H 7.115404 9.736989 9.783806 5.805816 7.448760 40 H 4.918655 7.365331 7.994577 3.638708 5.615807 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112929 43 H 7.354133 2.554271 4.505625 5.761816 5.435885 44 H 4.186248 2.294826 6.136818 3.358538 2.074345 45 H 3.532801 3.821744 6.767373 2.726177 2.042326 46 H 4.196409 4.643696 5.470447 2.617545 5.175030 47 H 3.436244 4.390956 6.571115 3.936940 5.960283 48 H 4.593223 3.475729 4.882337 3.362089 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433583 6.421729 0.000000 9 N 9.140551 11.220767 7.629017 0.000000 10 C 1.317434 1.358423 5.724912 9.903808 0.000000 11 C 2.200994 1.318668 5.660012 11.303676 2.087024 12 C 2.437582 3.602458 3.365343 10.022200 3.475126 13 C 3.303468 4.415663 2.969720 10.005788 4.296298 14 C 4.612446 5.899016 2.477098 10.046992 5.730596 15 C 5.741397 6.934316 3.180428 10.373513 6.784851 16 C 4.718853 6.436040 1.300248 8.886053 5.988532 17 C 6.051492 8.058624 2.302734 7.749852 7.363997 18 C 5.247983 7.370276 1.381593 6.857719 6.549633 19 C 8.214376 10.353496 6.488914 1.157220 9.063325 20 C 5.621280 7.855874 2.467293 5.384142 6.838776 21 C 6.523894 8.771662 3.729675 4.825820 7.696310 22 C 7.239487 9.484604 4.874559 3.504900 8.302595 23 C 7.161427 9.367087 5.086923 2.591465 8.131514 24 C 6.346298 8.511996 4.253888 3.506461 7.319871 25 C 5.523807 7.717473 2.875529 4.827910 6.632517 26 C 4.034145 4.378964 4.429816 11.345651 4.667235 27 C 4.409612 4.486986 5.192897 11.526333 4.793343 28 C 5.493229 5.065058 6.538876 12.842708 5.642424 29 C 6.183117 5.524626 7.208201 13.923977 6.315745 30 C 5.922234 5.433267 6.683941 13.784515 6.220280 31 C 4.914816 4.879221 5.358006 12.559785 5.444224 32 H 2.098004 2.150684 6.344577 9.601222 1.080948 33 H 3.229866 2.145189 6.157204 12.251875 3.146155 34 H 3.230473 5.010954 1.933015 8.156671 4.366473 35 H 5.091321 6.136735 3.316960 10.938492 6.148905 36 H 6.924985 8.953055 3.344976 7.700967 8.222075 37 H 6.892995 9.094312 4.065650 5.629523 8.090008 38 H 8.066839 10.291269 5.831114 3.485881 9.097324 39 H 6.604183 8.657372 4.894087 3.488859 7.457282 40 H 5.119117 7.208085 2.530716 5.641237 6.205977 41 H 4.201966 4.550522 4.944999 10.729444 4.595750 42 H 7.129294 6.249604 8.280945 14.926805 7.140231 43 H 6.715107 6.102975 7.438728 14.689729 6.986836 44 H 3.263703 3.958500 4.077581 10.951222 4.120688 45 H 2.520382 4.181391 2.755482 9.195429 3.746162 46 H 5.635920 6.957650 3.005710 9.656287 6.662368 47 H 6.638058 7.923507 3.472896 10.549294 7.743682 48 H 6.092823 6.951968 4.187347 11.338543 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386898 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895170 3.919048 2.562067 1.535127 0.000000 16 C 5.460388 2.976451 2.526698 1.506845 2.481719 17 C 7.236352 4.808038 4.826090 3.916754 4.665897 18 C 6.680757 4.390953 4.277090 3.673236 4.351180 19 C 10.349767 8.951800 8.927769 8.921265 9.276834 20 C 7.383748 5.363027 5.287827 4.937676 5.488939 21 C 8.362327 6.396945 6.525176 6.143803 6.775063 22 C 9.233787 7.471602 7.589852 7.341025 7.892039 23 C 9.233204 7.660955 7.624625 7.539663 7.941809 24 C 8.356037 6.823487 6.599946 6.600223 6.884453 25 C 7.388629 5.631500 5.348147 5.240415 5.573919 26 C 3.311835 2.515273 1.525466 2.537206 2.998825 27 C 3.728524 3.582608 2.535950 3.621158 3.663565 28 C 4.389216 4.717836 3.805916 4.764106 4.653952 29 C 4.697240 5.075127 4.347947 5.118542 5.094461 30 C 4.367883 4.385602 3.844190 4.417131 4.637190 31 C 3.678094 3.103677 2.557356 3.122478 3.617061 32 H 3.130480 4.461634 5.222112 6.633793 7.634828 33 H 1.080397 2.862559 3.591037 4.876497 5.919313 34 H 4.378192 2.658179 1.930824 2.489940 3.086001 35 H 4.917042 2.740303 2.164064 1.091867 2.153751 36 H 8.159786 5.769114 5.885546 4.952576 5.662550 37 H 8.604667 6.548572 6.813278 6.306133 7.047890 38 H 10.066993 8.330102 8.549226 8.270343 8.869595 39 H 8.604171 7.280065 6.942009 7.076627 7.227373 40 H 6.845667 5.148766 4.635721 4.618390 4.802858 41 H 4.016042 3.827848 2.732284 3.865169 3.817034 42 H 5.527467 6.121990 5.430737 6.168616 6.057672 43 H 5.013206 5.061997 4.689608 5.088482 5.348194 44 H 2.725991 1.089814 2.184531 2.816705 4.228141 45 H 3.299216 1.089354 2.176918 2.735609 4.181214 46 H 6.069643 4.220291 2.781830 2.168653 1.091192 47 H 6.848163 4.712035 3.512142 2.171897 1.091935 48 H 5.883327 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533344 1.473666 4.226924 0.000000 21 C 4.717956 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933515 3.763056 2.452704 2.418696 25 C 4.160094 3.753844 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295906 6.771167 27 C 4.878296 7.245452 6.566110 10.540951 7.384109 28 C 6.127901 8.532495 7.914711 11.877407 8.761557 29 C 6.575929 8.988851 8.556219 12.919438 9.553526 30 C 5.869396 8.216842 7.963501 12.729696 9.095426 31 C 4.530375 6.859198 6.612004 11.484809 7.766189 32 H 6.772580 7.962769 7.060538 8.854835 7.138123 33 H 5.741492 7.651096 7.229807 11.268236 8.081984 34 H 2.451172 4.201305 3.186773 7.100562 3.790045 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820897 2.742409 2.723920 4.581958 2.158009 38 H 6.859630 5.067069 4.644700 2.672083 3.401621 39 H 6.183638 5.870722 4.631880 2.673226 3.401334 40 H 3.782501 4.021682 2.686133 4.591149 2.147611 41 H 4.901218 7.149266 6.296227 9.786977 6.927990 42 H 7.639253 10.054215 9.631883 13.937848 10.623510 43 H 6.509479 8.771559 8.658742 13.616879 9.865586 44 H 3.391304 5.163519 5.013852 9.864982 6.126676 45 H 2.566230 3.952375 3.545702 8.111418 4.479846 46 H 2.769554 4.794066 4.199601 8.596587 5.102676 47 H 2.685486 4.465470 4.391189 9.443561 5.585751 48 H 3.436835 5.699225 5.407532 10.257525 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035582 9.075605 9.032091 7.931284 6.723567 27 C 8.708513 9.616687 9.375176 8.161158 7.077482 28 C 10.088641 10.998340 10.734669 9.499878 8.439003 29 C 10.842952 11.851626 11.714370 10.535073 9.393693 30 C 10.318481 11.425884 11.450523 10.366109 9.137293 31 C 8.964463 10.094445 10.178186 9.144772 7.885505 32 H 7.904309 8.342131 8.066719 7.310038 6.814886 33 H 9.087731 10.044257 10.101201 9.207079 8.159284 34 H 5.113556 6.003000 5.845742 4.732412 3.546441 35 H 6.797443 8.066004 8.394745 7.543183 6.170650 36 H 2.929036 4.246076 5.260285 5.270606 4.274728 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065243 8.692098 7.425247 6.442462 42 H 11.919799 12.917806 12.752303 11.552654 10.432627 43 H 11.041173 12.200676 12.309050 11.271450 10.010167 44 H 7.081475 8.234117 8.545198 7.775739 6.546521 45 H 5.411429 6.506038 6.802075 6.089234 4.906342 46 H 6.455908 7.444833 7.324665 6.170931 4.939796 47 H 6.780477 7.938251 8.093241 7.130947 5.817654 48 H 7.837401 8.942074 8.944599 7.837220 6.554289 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638008 5.628009 6.451466 7.214044 7.222811 33 H 3.154610 3.663453 4.068348 4.068418 3.605798 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761196 4.036017 4.987786 5.044224 4.092295 36 H 7.308900 8.320946 9.602677 10.028796 9.212816 37 H 8.334144 9.147364 10.513034 11.153267 10.504702 38 H 10.051044 10.637764 12.021100 12.844299 12.372102 39 H 8.156025 8.202198 9.488755 10.616700 10.588970 40 H 5.909344 6.146824 7.486491 8.491032 8.327065 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982134 4.913699 4.968203 4.034070 45 H 3.460708 4.489024 5.708185 6.127789 5.421318 46 H 3.319657 3.649660 4.729939 5.436242 5.220049 47 H 4.008904 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194829 3.928987 4.239611 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482829 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996808 4.958521 0.000000 35 H 2.825993 7.126517 4.790423 3.490809 0.000000 36 H 7.857974 8.771498 8.579785 5.241510 5.210259 37 H 9.129056 8.365036 9.264324 5.641484 6.806739 38 H 11.025372 9.094210 10.880930 7.025248 8.932643 39 H 9.443104 7.357996 9.480487 5.016858 8.082110 40 H 7.133588 6.455980 7.577512 2.762974 5.631862 41 H 3.363282 5.287691 4.219980 3.180650 4.520108 42 H 3.383830 7.994825 4.832814 6.932984 6.050644 43 H 2.132291 8.009807 4.112005 6.554897 4.560610 44 H 2.795312 5.157572 2.687329 3.642207 2.566836 45 H 4.096933 4.596045 3.788574 2.556621 3.026878 46 H 4.243611 7.405492 6.247151 2.661314 3.059937 47 H 4.431359 8.590077 6.841764 3.892257 2.515894 48 H 3.072648 7.889558 5.747181 3.761491 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316754 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282199 4.950987 4.296781 0.000000 40 H 4.743706 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821475 10.108632 7.363606 5.465889 42 H 11.090126 12.235571 13.915630 11.593416 9.509783 43 H 9.718458 11.143427 13.114948 11.547296 9.242489 44 H 6.059207 7.091803 9.038684 8.290257 6.108901 45 H 4.860867 5.513468 7.322387 6.659433 4.598365 46 H 5.801909 6.886816 8.469246 6.397756 4.060315 47 H 5.352692 6.962106 8.866993 7.550250 5.159942 48 H 6.692473 8.111260 9.929697 8.104849 5.718842 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967139 4.508150 0.000000 45 H 4.571872 7.185465 6.066513 1.770685 0.000000 46 H 3.490950 6.390445 6.053688 4.763550 4.408174 47 H 4.893986 6.873571 5.987126 4.914525 4.827109 48 H 3.557196 5.135109 4.549724 4.420178 4.743276 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778799138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000002 -0.000014 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000009 -0.000004 0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3115 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2410 2232. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000222 -0.000000080 2 9 0.000000223 0.000000717 0.000000393 3 9 0.000000056 0.000000649 0.000000147 4 8 0.000000002 0.000000167 -0.000000034 5 7 0.000000382 -0.000000098 0.000000511 6 7 0.000000179 -0.000000226 0.000000351 7 7 0.000000524 -0.000000112 0.000000657 8 7 -0.000000100 -0.000000063 -0.000000168 9 7 -0.000000489 -0.000001472 -0.000000712 10 6 0.000000447 -0.000000328 0.000000561 11 6 0.000000395 -0.000000066 0.000000472 12 6 0.000000229 0.000000203 0.000000296 13 6 0.000000091 0.000000204 0.000000105 14 6 -0.000000014 0.000000396 0.000000002 15 6 -0.000000181 0.000000496 -0.000000241 16 6 -0.000000128 0.000000155 -0.000000075 17 6 -0.000000120 -0.000000171 -0.000000205 18 6 -0.000000188 -0.000000187 -0.000000217 19 6 -0.000000371 -0.000001277 -0.000000583 20 6 -0.000000227 -0.000000498 -0.000000337 21 6 -0.000000200 -0.000000626 -0.000000334 22 6 -0.000000360 -0.000000907 -0.000000420 23 6 -0.000000377 -0.000000991 -0.000000548 24 6 -0.000000340 -0.000000821 -0.000000564 25 6 -0.000000346 -0.000000602 -0.000000429 26 6 0.000000100 0.000000471 0.000000170 27 6 0.000000050 0.000000478 0.000000141 28 6 0.000000158 0.000000661 0.000000134 29 6 0.000000212 0.000000856 0.000000342 30 6 0.000000221 0.000000894 0.000000399 31 6 0.000000257 0.000000676 0.000000272 32 1 0.000000404 -0.000000551 0.000000513 33 1 0.000000505 0.000000234 0.000000650 34 1 -0.000000078 -0.000000064 -0.000000087 35 1 0.000000055 0.000000510 0.000000108 36 1 -0.000000172 -0.000000181 -0.000000234 37 1 -0.000000168 -0.000000630 -0.000000279 38 1 -0.000000285 -0.000001074 -0.000000439 39 1 -0.000000415 -0.000000873 -0.000000586 40 1 -0.000000299 -0.000000421 -0.000000412 41 1 0.000000009 0.000000299 0.000000017 42 1 0.000000250 0.000001021 0.000000368 43 1 0.000000335 0.000001040 0.000000487 44 1 0.000000335 0.000000274 0.000000453 45 1 0.000000165 -0.000000107 0.000000228 46 1 -0.000000256 0.000000403 -0.000000324 47 1 -0.000000250 0.000000615 -0.000000301 48 1 -0.000000160 0.000000704 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001472 RMS 0.000000446 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 0.000000032 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -4.27D-11 DEPred=-3.85D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.50909302D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 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0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.358856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927010 6.670889 2 9 0 -1.997752 10.815099 2.821754 3 9 0 2.359734 9.388033 -0.061919 4 8 0 1.085624 8.421232 4.461230 5 7 0 1.126782 11.192980 5.092103 6 7 0 2.133689 10.914641 5.950870 7 7 0 2.715835 12.606091 4.574900 8 7 0 -0.490484 7.381938 6.489621 9 7 0 3.766029 4.254086 11.994215 10 6 0 3.058717 11.785213 5.601497 11 6 0 1.495596 12.200624 4.282500 12 6 0 -0.102803 10.427994 5.112372 13 6 0 -0.055573 9.191726 4.175585 14 6 0 -1.349483 8.336416 4.371343 15 6 0 -1.363224 7.113833 3.443056 16 6 0 -1.475575 7.878473 5.801368 17 6 0 -2.192678 7.231304 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984002 4.723213 11.281817 20 6 0 0.122012 6.432874 8.683172 21 6 0 -0.114162 6.374097 10.060769 22 6 0 0.817827 5.812366 10.915237 23 6 0 2.013697 5.303872 10.399545 24 6 0 2.264848 5.364925 9.026428 25 6 0 1.323787 5.925825 8.179840 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174694 9.300933 1.960736 28 6 0 1.276523 9.742006 0.653128 29 6 0 0.310457 10.530604 0.055140 30 6 0 -0.801524 10.887487 0.807240 31 6 0 -0.900505 10.445495 2.113008 32 1 0 4.012352 11.835275 6.107978 33 1 0 0.851221 12.602850 3.514221 34 1 0 0.925572 7.985647 5.320491 35 1 0 -2.207847 8.969397 4.137417 36 1 0 -2.742837 7.006196 8.933918 37 1 0 -1.027352 6.785464 10.475279 38 1 0 0.628386 5.772768 11.981485 39 1 0 3.192739 4.971128 8.628308 40 1 0 1.513384 5.968262 7.114589 41 1 0 1.952437 8.686503 2.392885 42 1 0 0.429436 10.854613 -0.971499 43 1 0 -1.592426 11.502730 0.395404 44 1 0 -0.928560 11.082706 4.834574 45 1 0 -0.245199 10.104484 6.142788 46 1 0 -0.478100 6.499645 3.616348 47 1 0 -2.251523 6.506141 3.627331 48 1 0 -1.372653 7.422604 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476908 3.880720 5.598388 2.842935 0.000000 6 N 5.963136 5.183636 6.207678 3.087808 1.352337 7 N 7.660960 5.338452 5.655333 4.492611 2.188486 8 N 2.551573 5.245160 7.420974 2.771032 4.369513 9 N 9.342946 12.664995 13.178978 9.016403 10.136716 10 C 7.242505 5.851151 6.189454 4.063210 2.083890 11 C 6.630862 4.031989 5.247036 3.805763 1.344183 12 C 4.116110 2.997935 5.823993 2.421454 1.448272 13 C 4.044527 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699055 3.806313 5.596183 2.956827 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273321 17 C 1.718774 6.327722 9.534454 4.992163 5.946709 18 C 2.540405 6.335999 8.794918 4.090506 5.348074 19 C 8.188604 11.554289 12.281311 7.987464 9.144381 20 C 3.985330 7.619286 9.498263 4.765177 6.046813 21 C 4.700653 8.699066 10.847710 6.081537 7.032014 22 C 6.073184 9.922666 11.647353 6.966499 7.934441 23 C 6.759169 10.192559 11.235762 6.770734 7.977290 24 C 6.291675 9.293661 9.939440 5.618951 7.123225 25 C 4.977413 7.977889 8.999260 4.484622 6.108670 26 C 5.271430 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035162 4.672499 29 C 7.832708 3.614266 2.349193 4.946107 5.145496 30 C 6.919363 2.344028 3.605184 4.795351 4.708688 31 C 5.605982 1.357526 4.059273 3.681915 3.680167 32 H 8.027220 6.925415 6.840158 4.788862 3.125869 33 H 6.817618 3.433978 5.039786 4.293914 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221744 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240266 10.612939 6.055112 6.874783 37 H 4.424467 8.703797 11.370060 6.580971 7.283205 38 H 6.770436 10.780648 12.692963 7.986092 8.780130 39 H 7.115402 9.737005 9.783814 5.805832 7.448783 40 H 4.918652 7.365347 7.994587 3.638730 5.615834 41 H 6.570627 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112941 43 H 7.354135 2.554271 4.505625 5.761816 5.435901 44 H 4.186259 2.294827 6.136811 3.358537 2.074346 45 H 3.532790 3.821738 6.767376 2.726181 2.042325 46 H 4.196413 4.643691 5.470443 2.617548 5.175026 47 H 3.436246 4.390954 6.571116 3.936942 5.960282 48 H 4.593224 3.475723 4.882340 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421714 0.000000 9 N 9.140544 11.220745 7.629018 0.000000 10 C 1.317434 1.358423 5.724895 9.903787 0.000000 11 C 2.200994 1.318668 5.660003 11.303666 2.087024 12 C 2.437581 3.602458 3.365348 10.022213 3.475126 13 C 3.303474 4.415659 2.969721 10.005793 4.296301 14 C 4.612444 5.899014 2.477098 10.046993 5.730594 15 C 5.741400 6.934313 3.180426 10.373509 6.784853 16 C 4.718840 6.436032 1.300248 8.886053 5.988520 17 C 6.051466 8.058611 2.302734 7.749850 7.363972 18 C 5.247960 7.370259 1.381593 6.857718 6.549609 19 C 8.214366 10.353473 6.488914 1.157220 9.063302 20 C 5.621259 7.855853 2.467293 5.384142 6.838749 21 C 6.523852 8.771624 3.729673 4.825820 7.696261 22 C 7.239450 9.484567 4.874557 3.504900 8.302549 23 C 7.161413 9.367064 5.086923 2.591465 8.131489 24 C 6.346307 8.511990 4.253890 3.506461 7.319869 25 C 5.523815 7.717470 2.875532 4.827910 6.632515 26 C 4.034164 4.378971 4.429816 11.345655 4.667253 27 C 4.409637 4.486986 5.192896 11.526334 4.793364 28 C 5.493258 5.065067 6.538875 12.842708 5.642453 29 C 6.183146 5.524647 7.208201 13.923978 6.315779 30 C 5.922259 5.433293 6.683942 13.784519 6.220312 31 C 4.914836 4.879241 5.358007 12.559790 5.444248 32 H 2.098004 2.150684 6.344556 9.601191 1.080948 33 H 3.229866 2.145189 6.157199 12.251867 3.146155 34 H 3.230470 5.010934 1.933014 8.156674 4.366460 35 H 5.091319 6.136740 3.316960 10.938493 6.148906 36 H 6.924957 8.953042 3.344976 7.700965 8.222047 37 H 6.892935 9.094263 4.065646 5.629524 8.089944 38 H 8.066791 10.291222 5.831112 3.485881 9.097266 39 H 6.604211 8.657379 4.894090 3.488859 7.457298 40 H 5.119149 7.208099 2.530722 5.641237 6.205999 41 H 4.201989 4.550509 4.944997 10.729443 4.595764 42 H 7.129325 6.249627 8.280944 14.926806 7.140267 43 H 6.715131 6.103008 7.438729 14.689734 6.986869 44 H 3.263699 3.958503 4.077595 10.951241 4.120687 45 H 2.520376 4.181391 2.755488 9.195450 3.746159 46 H 5.635923 6.957638 3.005710 9.656284 6.662366 47 H 6.638057 7.923504 3.472893 10.549286 7.743680 48 H 6.092833 6.951970 4.187347 11.338542 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895165 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976453 2.526699 1.506845 2.481720 17 C 7.236349 4.808040 4.826090 3.916754 4.665898 18 C 6.680749 4.390957 4.277090 3.673236 4.351179 19 C 10.349756 8.951812 8.927774 8.921266 9.276831 20 C 7.383738 5.363034 5.287829 4.937676 5.488938 21 C 8.362304 6.396940 6.525171 6.143801 6.775064 22 C 9.233765 7.471601 7.589849 7.341023 7.892039 23 C 9.233193 7.660966 7.624628 7.539664 7.941806 24 C 8.356039 6.823509 6.599957 6.600225 6.884448 25 C 7.388632 5.631522 5.348158 5.240418 5.573913 26 C 3.311832 2.515273 1.525467 2.537207 2.998824 27 C 3.728509 3.582608 2.535950 3.621159 3.663565 28 C 4.389208 4.717836 3.805916 4.764107 4.653951 29 C 4.697244 5.075127 4.347948 5.118542 5.094459 30 C 4.367897 4.385603 3.844191 4.417132 4.637187 31 C 3.678107 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633791 7.634830 33 H 1.080397 2.862559 3.591023 4.876496 5.919302 34 H 4.378172 2.658181 1.930824 2.489939 3.086002 35 H 4.917049 2.740301 2.164063 1.091867 2.153751 36 H 8.159784 5.769115 5.885546 4.952576 5.662551 37 H 8.604634 6.548556 6.813265 6.306128 7.047892 38 H 10.066964 8.330095 8.549219 8.270340 8.869596 39 H 8.604182 7.280095 6.942025 7.076631 7.227366 40 H 6.845684 5.148800 4.635740 4.618394 4.802849 41 H 4.016018 3.827847 2.732284 3.865169 3.817036 42 H 5.527473 6.121990 5.430737 6.168616 6.057670 43 H 5.013228 5.061998 4.689609 5.088482 5.348190 44 H 2.725996 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069629 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295909 6.771168 27 C 4.878296 7.245452 6.566109 10.540952 7.384108 28 C 6.127901 8.532495 7.914710 11.877407 8.761556 29 C 6.575930 8.988852 8.556218 12.919439 9.553525 30 C 5.869397 8.216844 7.963502 12.729699 9.095427 31 C 4.530376 6.859200 6.612005 11.484814 7.766191 32 H 6.772564 7.962736 7.060506 8.854803 7.138088 33 H 5.741494 7.651104 7.229806 11.268228 8.081980 34 H 2.451170 4.201302 3.186771 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183640 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786976 6.927987 42 H 7.639254 10.054215 9.631883 13.937848 10.623509 43 H 6.509481 8.771562 8.658744 13.616884 9.865588 44 H 3.391316 5.163533 5.013866 9.865000 6.126691 45 H 2.566226 3.952372 3.545706 8.111438 4.479856 46 H 2.769555 4.794069 4.199601 8.596584 5.102675 47 H 2.685485 4.465470 4.391187 9.443553 5.585746 48 H 3.436835 5.699225 5.407532 10.257523 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075602 9.032093 7.931293 6.723575 27 C 8.708505 9.616681 9.375176 8.161164 7.077488 28 C 10.088634 10.998334 10.734668 9.499883 8.439009 29 C 10.842946 11.851621 11.714371 10.535079 9.393699 30 C 10.318477 11.425881 11.450526 10.366117 9.137301 31 C 8.964459 10.094443 10.178190 9.144781 7.885515 32 H 7.904248 8.342071 8.066684 7.310031 6.814880 33 H 9.087718 10.044243 10.101194 9.207080 8.159288 34 H 5.113548 6.002994 5.845744 4.732421 3.546451 35 H 6.797441 8.066002 8.394745 7.543185 6.170653 36 H 2.929040 4.246078 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271306 9.065235 8.692096 7.425252 6.442468 42 H 11.919793 12.917801 12.752303 11.552660 10.432632 43 H 11.041170 12.200674 12.309054 11.271459 10.010175 44 H 7.081480 8.234125 8.545215 7.775765 6.546548 45 H 5.411426 6.506041 6.802093 6.089264 4.906372 46 H 6.455910 7.444834 7.324662 6.170925 4.939790 47 H 6.780478 7.938250 8.093234 7.130934 5.817641 48 H 7.837401 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628038 6.451505 7.214086 7.222848 33 H 3.154591 3.663415 4.068313 4.068399 3.605799 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044226 4.092297 36 H 7.308901 8.320946 9.602677 10.028797 9.212818 37 H 8.334132 9.147351 10.513022 11.153255 10.504693 38 H 10.051037 10.637755 12.021090 12.844291 12.372096 39 H 8.156039 8.202209 9.488765 10.616711 10.588982 40 H 5.909360 6.146838 7.486503 8.491044 8.327078 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968196 4.034064 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729935 5.436236 5.220043 47 H 4.008903 4.725184 5.635939 5.959916 5.408475 48 H 2.672601 3.194832 3.928989 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996797 4.958498 0.000000 35 H 2.825994 7.126517 4.790433 3.490808 0.000000 36 H 7.857975 8.771460 8.579796 5.241507 5.210259 37 H 9.129046 8.364958 9.264304 5.641470 6.806734 38 H 11.025367 9.094136 10.880911 7.025240 8.932640 39 H 9.443118 7.358012 9.480494 5.016874 8.082115 40 H 7.133603 6.456000 7.577524 2.762997 5.631867 41 H 3.363282 5.287714 4.219934 3.180649 4.520109 42 H 3.383830 7.994872 4.832796 6.932983 6.050646 43 H 2.132291 8.009845 4.112018 6.554897 4.560612 44 H 2.795308 5.157570 2.687338 3.642210 2.566843 45 H 4.096931 4.596040 3.788579 2.556628 3.026867 46 H 4.243606 7.405493 6.247130 2.661315 3.059937 47 H 4.431358 8.590076 6.841759 3.892256 2.515895 48 H 3.072644 7.889571 5.747170 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708943 2.456762 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821461 10.108621 7.363617 5.465902 42 H 11.090127 12.235560 13.915622 11.593426 9.509794 43 H 9.718461 11.143419 13.114944 11.547309 9.242502 44 H 6.059221 7.091798 9.038687 8.290290 6.108936 45 H 4.860863 5.513450 7.322383 6.659472 4.598406 46 H 5.801911 6.886820 8.469249 6.397747 4.060304 47 H 5.352692 6.962112 8.866995 7.550233 5.159923 48 H 6.692474 8.111261 9.929697 8.104845 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490949 6.390439 6.053682 4.763553 4.408175 47 H 4.893988 6.873571 5.987125 4.914531 4.827104 48 H 3.557201 5.135108 4.549719 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777796139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 0.000005 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2435 621. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000216 -0.000000040 2 9 0.000000366 0.000000671 0.000000343 3 9 0.000000144 0.000000618 0.000000066 4 8 0.000000060 0.000000002 0.000000003 5 7 0.000000243 0.000000219 0.000000173 6 7 0.000000529 -0.000000407 0.000000586 7 7 0.000000248 -0.000000145 0.000000619 8 7 -0.000000173 -0.000000029 -0.000000196 9 7 -0.000000469 -0.000001450 -0.000000704 10 6 0.000000358 -0.000000462 0.000000410 11 6 0.000000608 0.000000128 0.000000717 12 6 0.000000157 -0.000000150 0.000000245 13 6 -0.000000019 0.000000389 0.000000088 14 6 -0.000000007 0.000000347 0.000000011 15 6 -0.000000183 0.000000603 -0.000000168 16 6 0.000000021 0.000000121 -0.000000094 17 6 -0.000000231 -0.000000078 -0.000000245 18 6 -0.000000128 -0.000000240 -0.000000253 19 6 -0.000000572 -0.000001191 -0.000000747 20 6 -0.000000260 -0.000000496 -0.000000274 21 6 -0.000000262 -0.000000713 -0.000000369 22 6 -0.000000135 -0.000001027 -0.000000526 23 6 -0.000000327 -0.000001011 -0.000000469 24 6 -0.000000394 -0.000000780 -0.000000365 25 6 -0.000000216 -0.000000569 -0.000000430 26 6 0.000000089 0.000000474 0.000000200 27 6 0.000000203 0.000000413 0.000000019 28 6 -0.000000021 0.000000669 0.000000373 29 6 0.000000238 0.000000893 0.000000249 30 6 0.000000338 0.000000868 0.000000364 31 6 0.000000039 0.000000771 0.000000422 32 1 0.000000420 -0.000000547 0.000000492 33 1 0.000000481 0.000000265 0.000000709 34 1 -0.000000057 -0.000000091 -0.000000086 35 1 0.000000007 0.000000552 0.000000063 36 1 -0.000000136 -0.000000188 -0.000000223 37 1 -0.000000199 -0.000000664 -0.000000266 38 1 -0.000000323 -0.000001104 -0.000000445 39 1 -0.000000410 -0.000000813 -0.000000590 40 1 -0.000000292 -0.000000367 -0.000000436 41 1 -0.000000015 0.000000300 0.000000003 42 1 0.000000232 0.000001024 0.000000394 43 1 0.000000327 0.000001055 0.000000500 44 1 0.000000265 0.000000297 0.000000377 45 1 0.000000205 -0.000000024 0.000000327 46 1 -0.000000244 0.000000380 -0.000000324 47 1 -0.000000261 0.000000587 -0.000000313 48 1 -0.000000145 0.000000684 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000065 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 1.18D-11 DEPred=-1.36D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.20941683D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25574 0.00000 0.00000 -0.00001 -0.00001 1.25574 D6 -0.85315 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00001 -0.00001 -2.95112 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 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3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.547616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976561 7.927004 6.670885 2 9 0 -1.997740 10.815112 2.821769 3 9 0 2.359725 9.388028 -0.061927 4 8 0 1.085625 8.421215 4.461223 5 7 0 1.126792 11.192973 5.092096 6 7 0 2.133724 10.914620 5.950831 7 7 0 2.715825 12.606103 4.574882 8 7 0 -0.490486 7.381935 6.489622 9 7 0 3.766026 4.254107 11.994230 10 6 0 3.058739 11.785202 5.601452 11 6 0 1.495580 12.200637 4.282507 12 6 0 -0.102789 10.427981 5.112379 13 6 0 -0.055568 9.191718 4.175586 14 6 0 -1.349483 8.336415 4.371343 15 6 0 -1.363230 7.113832 3.443055 16 6 0 -1.475576 7.878470 5.801367 17 6 0 -2.192684 7.231298 8.033130 18 6 0 -0.873242 7.015040 7.765430 19 6 0 2.983998 4.723228 11.281829 20 6 0 0.122006 6.432873 8.683175 21 6 0 -0.114183 6.374069 10.060768 22 6 0 0.817806 5.812343 10.915239 23 6 0 2.013692 5.303881 10.399554 24 6 0 2.264859 5.364960 9.026441 25 6 0 1.323798 5.925855 8.179850 26 6 0 0.065316 9.651158 2.725983 27 6 0 1.174692 9.300927 1.960732 28 6 0 1.276519 9.742005 0.653126 29 6 0 0.310456 10.530613 0.055145 30 6 0 -0.801519 10.887500 0.807251 31 6 0 -0.900498 10.445503 2.113018 32 1 0 4.012387 11.835257 6.107907 33 1 0 0.851183 12.602878 3.514254 34 1 0 0.925574 7.985631 5.320485 35 1 0 -2.207844 8.969400 4.137419 36 1 0 -2.742844 7.006190 8.933914 37 1 0 -1.027386 6.785411 10.475273 38 1 0 0.628352 5.772725 11.981484 39 1 0 3.192763 4.971188 8.628328 40 1 0 1.513408 5.968311 7.114603 41 1 0 1.952433 8.686489 2.392876 42 1 0 0.429434 10.854625 -0.971492 43 1 0 -1.592418 11.502750 0.395421 44 1 0 -0.928552 11.082692 4.834594 45 1 0 -0.245171 10.104466 6.142795 46 1 0 -0.478109 6.499639 3.616346 47 1 0 -2.251532 6.506145 3.627328 48 1 0 -1.372656 7.422605 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650613 4.233874 4.797598 0.000000 5 N 5.476918 3.880704 5.598384 2.842946 0.000000 6 N 5.963165 5.183620 6.207642 3.087800 1.352338 7 N 7.660970 5.338422 5.655334 4.492634 2.188486 8 N 2.551573 5.245156 7.420978 2.771035 4.369517 9 N 9.342947 12.664984 13.178989 9.016403 10.136709 10 C 7.242529 5.851127 6.189420 4.063214 2.083890 11 C 6.630863 4.031962 5.247058 3.805790 1.344183 12 C 4.116114 2.997933 5.823995 2.421454 1.448273 13 C 4.044529 2.870585 4.881464 1.406267 2.498598 14 C 2.846558 2.994220 5.875202 2.438241 3.848551 15 C 3.699050 3.806319 5.596182 2.956824 5.055584 16 C 1.735330 4.215984 7.167044 2.941141 4.273326 17 C 1.718774 6.327717 9.534456 4.992167 5.946719 18 C 2.540405 6.335994 8.794923 4.090510 5.348082 19 C 8.188605 11.554279 12.281322 7.987465 9.144376 20 C 3.985330 7.619279 9.498270 4.765180 6.046817 21 C 4.700652 8.699066 10.847724 6.081550 7.032038 22 C 6.073183 9.922663 11.647369 6.966510 7.934459 23 C 6.759170 10.192550 11.235772 6.770735 7.977287 24 C 6.291677 9.293646 9.939442 5.618942 7.123202 25 C 4.977415 7.977874 8.999260 4.484611 6.108648 26 C 5.271430 2.370688 3.620220 2.358994 3.017021 27 C 6.426982 3.619180 2.345856 2.652222 3.658904 28 C 7.589225 4.071283 1.345338 4.035161 4.672492 29 C 7.832705 3.614266 2.349193 4.946107 5.145484 30 C 6.919360 2.344028 3.605184 4.795351 4.708672 31 C 5.605981 1.357526 4.059273 3.681915 3.680153 32 H 8.027253 6.925390 6.840108 4.788861 3.125870 33 H 6.817605 3.433949 5.039844 4.293952 2.133864 34 H 4.129609 4.774443 5.744029 0.976566 3.221754 35 H 2.845341 2.276341 6.218717 3.354444 4.120132 36 H 2.454348 7.240261 10.612941 6.055116 6.874795 37 H 4.424465 8.703804 11.370080 6.580993 7.283247 38 H 6.770434 10.780649 12.692983 7.986108 8.780160 39 H 7.115405 9.736985 9.783810 5.805814 7.448743 40 H 4.918657 7.365327 7.994579 3.638703 5.615790 41 H 6.570628 4.507643 2.585363 2.258270 3.774908 42 H 8.864406 4.503506 2.589255 5.988862 6.112928 43 H 7.354132 2.554271 4.505625 5.761816 5.435883 44 H 4.186248 2.294826 6.136820 3.358538 2.074344 45 H 3.532805 3.821744 6.767373 2.726176 2.042327 46 H 4.196407 4.643698 5.470447 2.617544 5.175029 47 H 3.436240 4.390960 6.571114 3.936939 5.960283 48 H 4.593221 3.475733 4.882336 3.362088 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433581 6.421728 0.000000 9 N 9.140542 11.220761 7.629018 0.000000 10 C 1.317434 1.358423 5.724911 9.903801 0.000000 11 C 2.200994 1.318667 5.660010 11.303670 2.087024 12 C 2.437583 3.602458 3.365339 10.022192 3.475126 13 C 3.303466 4.415663 2.969719 10.005787 4.296297 14 C 4.612445 5.899016 2.477098 10.046993 5.730595 15 C 5.741394 6.934317 3.180430 10.373519 6.784849 16 C 4.718855 6.436041 1.300248 8.886054 5.988534 17 C 6.051498 8.058627 2.302734 7.749851 7.364003 18 C 5.247984 7.370277 1.381593 6.857719 6.549635 19 C 8.214368 10.353490 6.488914 1.157220 9.063319 20 C 5.621278 7.855873 2.467294 5.384142 6.838775 21 C 6.523900 8.771666 3.729676 4.825820 7.696317 22 C 7.239490 9.484607 4.874560 3.504900 8.302600 23 C 7.161420 9.367083 5.086923 2.591465 8.131509 24 C 6.346283 8.511986 4.253889 3.506461 7.319858 25 C 5.523793 7.717464 2.875529 4.827909 6.632505 26 C 4.034141 4.378964 4.429816 11.345652 4.667231 27 C 4.409607 4.486988 5.192898 11.526338 4.793339 28 C 5.493223 5.065059 6.538878 12.842714 5.642418 29 C 6.183112 5.524625 7.208202 13.923981 6.315740 30 C 5.922229 5.433263 6.683941 13.784516 6.220275 31 C 4.914813 4.879217 5.358006 12.559784 5.444219 32 H 2.098004 2.150684 6.344577 9.601215 1.080948 33 H 3.229866 2.145188 6.157202 12.251869 3.146155 34 H 3.230470 5.010956 1.933017 8.156673 4.366472 35 H 5.091322 6.136734 3.316960 10.938491 6.148905 36 H 6.924993 8.953058 3.344976 7.700966 8.222082 37 H 6.893008 9.094323 4.065651 5.629523 8.090023 38 H 8.066846 10.291276 5.831115 3.485881 9.097334 39 H 6.604160 8.657356 4.894087 3.488859 7.457260 40 H 5.119094 7.208069 2.530716 5.641236 6.205956 41 H 4.201961 4.550526 4.945002 10.729451 4.595747 42 H 7.129289 6.249602 8.280946 14.926810 7.140225 43 H 6.715103 6.102970 7.438727 14.689729 6.986830 44 H 3.263704 3.958499 4.077576 10.951211 4.120689 45 H 2.520385 4.181392 2.755475 9.195417 3.746164 46 H 5.635916 6.957651 3.005714 9.656295 6.662366 47 H 6.638056 7.923508 3.472898 10.549300 7.743680 48 H 6.092820 6.951969 4.187350 11.338550 6.995822 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386900 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895172 3.919047 2.562067 1.535127 0.000000 16 C 5.460388 2.976450 2.526699 1.506845 2.481719 17 C 7.236353 4.808038 4.826091 3.916753 4.665896 18 C 6.680756 4.390950 4.277090 3.673236 4.351181 19 C 10.349761 8.951792 8.927769 8.921266 9.276840 20 C 7.383745 5.363022 5.287827 4.937676 5.488942 21 C 8.362329 6.396943 6.525178 6.143804 6.775065 22 C 9.233787 7.471599 7.589854 7.341025 7.892042 23 C 9.233199 7.660948 7.624625 7.539664 7.941814 24 C 8.356027 6.823476 6.599944 6.600224 6.884460 25 C 7.388619 5.631489 5.348144 5.240416 5.573925 26 C 3.311837 2.515273 1.525466 2.537206 2.998826 27 C 3.728529 3.582609 2.535950 3.621158 3.663565 28 C 4.389221 4.717837 3.805916 4.764106 4.653951 29 C 4.697242 5.075127 4.347948 5.118542 5.094462 30 C 4.367882 4.385602 3.844190 4.417132 4.637192 31 C 3.678093 3.103677 2.557356 3.122478 3.617063 32 H 3.130480 4.461634 5.222109 6.633792 7.634824 33 H 1.080397 2.862559 3.591041 4.876499 5.919317 34 H 4.378194 2.658178 1.930824 2.489940 3.086000 35 H 4.917042 2.740303 2.164064 1.091867 2.153751 36 H 8.159786 5.769114 5.885547 4.952576 5.662548 37 H 8.604673 6.548575 6.813281 6.306134 7.047890 38 H 10.066995 8.330101 8.549228 8.270344 8.869597 39 H 8.604157 7.280051 6.942005 7.076628 7.227382 40 H 6.845654 5.148752 4.635715 4.618390 4.802866 41 H 4.016050 3.827848 2.732284 3.865169 3.817033 42 H 5.527470 6.121991 5.430737 6.168615 6.057673 43 H 5.013204 5.061997 4.689608 5.088483 5.348196 44 H 2.725989 1.089814 2.184531 2.816705 4.228141 45 H 3.299215 1.089354 2.176918 2.735608 4.181213 46 H 6.069646 4.220290 2.781830 2.168653 1.091192 47 H 6.848164 4.712034 3.512142 2.171897 1.091935 48 H 5.883330 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027594 2.501118 3.716852 1.398931 22 C 5.973288 4.402616 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933515 3.763056 2.452704 2.418696 25 C 4.160094 3.753845 2.486977 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295907 6.771168 27 C 4.878297 7.245453 6.566112 10.540956 7.384112 28 C 6.127901 8.532495 7.914713 11.877412 8.761560 29 C 6.575929 8.988851 8.556220 12.919442 9.553527 30 C 5.869396 8.216842 7.963501 12.729697 9.095426 31 C 4.530375 6.859197 6.612003 11.484809 7.766188 32 H 6.772582 7.962778 7.060541 8.854830 7.138125 33 H 5.741492 7.651094 7.229805 11.268230 8.081980 34 H 2.451174 4.201308 3.186776 7.100563 3.790047 35 H 2.120158 4.265888 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820897 2.742407 2.723920 4.581957 2.158009 38 H 6.859630 5.067068 4.644700 2.672083 3.401621 39 H 6.183638 5.870723 4.631880 2.673226 3.401334 40 H 3.782502 4.021684 2.686134 4.591148 2.147611 41 H 4.901219 7.149268 6.296230 9.786984 6.927994 42 H 7.639253 10.054214 9.631884 13.937852 10.623512 43 H 6.509479 8.771558 8.658741 13.616879 9.865585 44 H 3.391302 5.163517 5.013846 9.864972 6.126669 45 H 2.566228 3.952375 3.545697 8.111407 4.479837 46 H 2.769554 4.794066 4.199603 8.596595 5.102680 47 H 2.685485 4.465468 4.391190 9.443567 5.585753 48 H 3.436835 5.699223 5.407533 10.257531 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035584 9.075608 9.032092 7.931284 6.723566 27 C 8.708517 9.616692 9.375181 8.161160 7.077484 28 C 10.088645 10.998346 10.734674 9.499881 8.439005 29 C 10.842955 11.851629 11.714373 10.535076 9.393695 30 C 10.318482 11.425885 11.450524 10.366109 9.137293 31 C 8.964463 10.094446 10.178186 9.144771 7.885504 32 H 7.904319 8.342139 8.066715 7.310023 6.814873 33 H 9.087730 10.044255 10.101195 9.207071 8.159277 34 H 5.113561 6.003004 5.845744 4.732411 3.546439 35 H 6.797443 8.066004 8.394745 7.543183 6.170650 36 H 2.929034 4.246075 5.260285 5.270606 4.274730 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402456 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271321 9.065250 8.692105 7.425251 6.442465 42 H 11.919802 12.917810 12.752307 11.552657 10.432629 43 H 11.041172 12.200676 12.309050 11.271450 10.010166 44 H 7.081470 8.234111 8.545188 7.775726 6.546510 45 H 5.411426 6.506032 6.802064 6.089219 4.906327 46 H 6.455911 7.444838 7.324672 6.170940 4.939805 47 H 6.780477 7.938252 8.093246 7.130955 5.817661 48 H 7.837403 8.942077 8.944604 7.837228 6.554296 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638002 5.628002 6.451458 7.214036 7.222804 33 H 3.154617 3.663465 4.068361 4.068428 3.605803 34 H 3.200854 3.616629 4.999225 5.880401 5.636752 35 H 2.761196 4.036016 4.987785 5.044222 4.092295 36 H 7.308901 8.320947 9.602677 10.028795 9.212815 37 H 8.334147 9.147370 10.513039 11.153270 10.504704 38 H 10.051048 10.637771 12.021106 12.844303 12.372103 39 H 8.156024 8.202199 9.488757 10.616702 10.588969 40 H 5.909342 6.146823 7.486491 8.491032 8.327064 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735563 3.982136 4.913700 4.968205 4.034071 45 H 3.460708 4.489024 5.708186 6.127790 5.421319 46 H 3.319658 3.649660 4.729939 5.436243 5.220051 47 H 4.008904 4.725183 5.635939 5.959917 5.408479 48 H 2.672602 3.194829 3.928987 4.239613 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482823 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996806 4.958526 0.000000 35 H 2.825992 7.126517 4.790422 3.490810 0.000000 36 H 7.857973 8.771508 8.579782 5.241513 5.210258 37 H 9.129057 8.365055 9.264326 5.641491 6.806739 38 H 11.025374 9.094223 10.880930 7.025254 8.932642 39 H 9.443102 7.357971 9.480477 5.016855 8.082111 40 H 7.133585 6.455957 7.577501 2.762967 5.631862 41 H 3.363282 5.287684 4.219993 3.180650 4.520107 42 H 3.383830 7.994816 4.832824 6.932984 6.050643 43 H 2.132291 8.009800 4.112005 6.554897 4.560610 44 H 2.795313 5.157573 2.687325 3.642205 2.566836 45 H 4.096934 4.596048 3.788573 2.556619 3.026879 46 H 4.243613 7.405488 6.247157 2.661313 3.059937 47 H 4.431362 8.590075 6.841767 3.892257 2.515894 48 H 3.072651 7.889554 5.747188 3.761491 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316749 0.000000 38 H 4.708936 2.456760 0.000000 39 H 6.282200 4.950987 4.296781 0.000000 40 H 4.743708 4.291549 4.950567 2.471002 0.000000 41 H 8.225217 8.821483 10.108641 7.363609 5.465888 42 H 11.090125 12.235574 13.915634 11.593419 9.509784 43 H 9.718457 11.143428 13.114948 11.547295 9.242487 44 H 6.059204 7.091802 9.038680 8.290243 6.108887 45 H 4.860867 5.513470 7.322384 6.659414 4.598346 46 H 5.801908 6.886817 8.469250 6.397767 4.060326 47 H 5.352690 6.962103 8.866993 7.550261 5.159954 48 H 6.692472 8.111260 9.929699 8.104858 5.718851 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472566 5.967141 4.508151 0.000000 45 H 4.571872 7.185466 6.066514 1.770685 0.000000 46 H 3.490949 6.390446 6.053690 4.763549 4.408172 47 H 4.893985 6.873573 5.987129 4.914525 4.827108 48 H 3.557195 5.135111 4.549727 4.420180 4.743276 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779204662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 -0.000008 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1222 610. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000176 -0.000000129 2 9 0.000000151 0.000000748 0.000000430 3 9 -0.000000017 0.000000675 0.000000200 4 8 -0.000000125 0.000000126 -0.000000040 5 7 0.000000414 -0.000000399 0.000000776 6 7 -0.000000004 -0.000000140 0.000000082 7 7 0.000000821 -0.000000145 0.000000646 8 7 -0.000000091 -0.000000077 -0.000000163 9 7 -0.000000425 -0.000001513 -0.000000653 10 6 0.000000389 -0.000000230 0.000000631 11 6 0.000000262 -0.000000036 0.000000492 12 6 0.000000342 0.000000436 0.000000377 13 6 0.000000166 0.000000108 0.000000126 14 6 -0.000000063 0.000000395 -0.000000055 15 6 -0.000000183 0.000000460 -0.000000275 16 6 -0.000000154 0.000000229 -0.000000112 17 6 -0.000000066 -0.000000145 -0.000000124 18 6 -0.000000211 -0.000000216 -0.000000218 19 6 -0.000000455 -0.000001225 -0.000000662 20 6 -0.000000213 -0.000000497 -0.000000424 21 6 -0.000000209 -0.000000667 -0.000000271 22 6 -0.000000383 -0.000000874 -0.000000368 23 6 -0.000000318 -0.000001024 -0.000000538 24 6 -0.000000342 -0.000000842 -0.000000585 25 6 -0.000000362 -0.000000555 -0.000000420 26 6 0.000000153 0.000000463 0.000000167 27 6 -0.000000086 0.000000515 0.000000246 28 6 0.000000297 0.000000634 -0.000000016 29 6 0.000000170 0.000000864 0.000000407 30 6 0.000000175 0.000000906 0.000000412 31 6 0.000000416 0.000000572 0.000000206 32 1 0.000000378 -0.000000541 0.000000532 33 1 0.000000458 0.000000249 0.000000566 34 1 -0.000000072 0.000000009 -0.000000113 35 1 0.000000090 0.000000484 0.000000106 36 1 -0.000000191 -0.000000197 -0.000000226 37 1 -0.000000170 -0.000000617 -0.000000280 38 1 -0.000000278 -0.000001063 -0.000000463 39 1 -0.000000427 -0.000000880 -0.000000592 40 1 -0.000000313 -0.000000444 -0.000000407 41 1 0.000000019 0.000000293 0.000000033 42 1 0.000000260 0.000001023 0.000000351 43 1 0.000000337 0.000001044 0.000000479 44 1 0.000000349 0.000000214 0.000000473 45 1 0.000000185 -0.000000048 0.000000166 46 1 -0.000000264 0.000000411 -0.000000317 47 1 -0.000000244 0.000000625 -0.000000310 48 1 -0.000000157 0.000000717 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000068 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 6.00D-11 DEPred=-2.55D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-9.71219127D-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= 2.84207048D-03 Quartic linear search produced a step of -0.87743. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.549176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.926999 6.670883 2 9 0 -1.997752 10.815105 2.821758 3 9 0 2.359725 9.388035 -0.061927 4 8 0 1.085623 8.421229 4.461224 5 7 0 1.126787 11.192971 5.092108 6 7 0 2.133692 10.914626 5.950876 7 7 0 2.715847 12.606076 4.574910 8 7 0 -0.490484 7.381938 6.489619 9 7 0 3.766032 4.254108 11.994224 10 6 0 3.058724 11.785194 5.601506 11 6 0 1.495606 12.200616 4.282508 12 6 0 -0.102801 10.427990 5.112373 13 6 0 -0.055574 9.191724 4.175583 14 6 0 -1.349484 8.336415 4.371340 15 6 0 -1.363227 7.113833 3.443052 16 6 0 -1.475576 7.878470 5.801365 17 6 0 -2.192680 7.231294 8.033128 18 6 0 -0.873238 7.015042 7.765427 19 6 0 2.984004 4.723230 11.281823 20 6 0 0.122012 6.432876 8.683171 21 6 0 -0.114165 6.374097 10.060768 22 6 0 0.817824 5.812371 10.915238 23 6 0 2.013699 5.303883 10.399549 24 6 0 2.264854 5.364939 9.026432 25 6 0 1.323792 5.925834 8.179842 26 6 0 0.065310 9.651162 2.725978 27 6 0 1.174689 9.300933 1.960730 28 6 0 1.276516 9.742008 0.653123 29 6 0 0.310450 10.530611 0.055139 30 6 0 -0.801528 10.887494 0.807242 31 6 0 -0.900507 10.445500 2.113010 32 1 0 4.012359 11.835250 6.107987 33 1 0 0.851234 12.602846 3.514229 34 1 0 0.925572 7.985643 5.320485 35 1 0 -2.207848 8.969397 4.137416 36 1 0 -2.742839 7.006183 8.933911 37 1 0 -1.027359 6.785458 10.475274 38 1 0 0.628380 5.772771 11.981485 39 1 0 3.192748 4.971149 8.628316 40 1 0 1.513392 5.968273 7.114592 41 1 0 1.952431 8.686500 2.392877 42 1 0 0.429428 10.854621 -0.971499 43 1 0 -1.592429 11.502740 0.395409 44 1 0 -0.928555 11.082707 4.834576 45 1 0 -0.245199 10.104477 6.142787 46 1 0 -0.478102 6.499646 3.616340 47 1 0 -2.251525 6.506141 3.627327 48 1 0 -1.372659 7.422606 2.396452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650612 4.233874 4.797597 0.000000 5 N 5.476912 3.880723 5.598393 2.842932 0.000000 6 N 5.963137 5.183639 6.207686 3.087805 1.352338 7 N 7.660964 5.338458 5.655340 4.492605 2.188486 8 N 2.551573 5.245159 7.420975 2.771033 4.369505 9 N 9.342946 12.664991 13.178986 9.016406 10.136698 10 C 7.242507 5.851156 6.189462 4.063205 2.083890 11 C 6.630868 4.031995 5.247039 3.805757 1.344183 12 C 4.116115 2.997934 5.823995 2.421453 1.448273 13 C 4.044529 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994220 5.875202 2.438242 3.848550 15 C 3.699051 3.806316 5.596180 2.956827 5.055583 16 C 1.735330 4.215987 7.167043 2.941140 4.273319 17 C 1.718774 6.327722 9.534455 4.992165 5.946708 18 C 2.540405 6.335998 8.794920 4.090508 5.348068 19 C 8.188604 11.554286 12.281319 7.987466 9.144363 20 C 3.985330 7.619284 9.498266 4.765179 6.046802 21 C 4.700652 8.699063 10.847714 6.081540 7.032004 22 C 6.073183 9.922662 11.647359 6.966502 7.934429 23 C 6.759169 10.192556 11.235769 6.770736 7.977274 24 C 6.291676 9.293659 9.939446 5.618952 7.123206 25 C 4.977414 7.977887 8.999264 4.484623 6.108654 26 C 5.271431 2.370688 3.620220 2.358994 3.017031 27 C 6.426982 3.619180 2.345856 2.652221 3.658911 28 C 7.589226 4.071283 1.345338 4.035161 4.672504 29 C 7.832707 3.614266 2.349193 4.946106 5.145501 30 C 6.919363 2.344028 3.605184 4.795351 4.708693 31 C 5.605983 1.357526 4.059273 3.681915 3.680171 32 H 8.027221 6.925419 6.840168 4.788857 3.125869 33 H 6.817625 3.433985 5.039786 4.293909 2.133864 34 H 4.129606 4.774443 5.744028 0.976566 3.221738 35 H 2.845341 2.276342 6.218719 3.354444 4.120134 36 H 2.454348 7.240266 10.612939 6.055115 6.874784 37 H 4.424466 8.703793 11.370064 6.580976 7.283199 38 H 6.770435 10.780644 12.692969 7.986097 8.780120 39 H 7.115403 9.737003 9.783820 5.805832 7.448761 40 H 4.918654 7.365347 7.994590 3.638728 5.615815 41 H 6.570626 4.507643 2.585363 2.258270 3.774908 42 H 8.864408 4.503506 2.589255 5.988862 6.112947 43 H 7.354136 2.554271 4.505625 5.761816 5.435906 44 H 4.186268 2.294827 6.136810 3.358537 2.074346 45 H 3.532793 3.821736 6.767377 2.726182 2.042325 46 H 4.196410 4.643693 5.470439 2.617546 5.175023 47 H 3.436240 4.390958 6.571114 3.936941 5.960281 48 H 4.593220 3.475726 4.882338 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421704 0.000000 9 N 9.140519 11.220717 7.629018 0.000000 10 C 1.317434 1.358422 5.724883 9.903756 0.000000 11 C 2.200994 1.318668 5.659995 11.303644 2.087024 12 C 2.437582 3.602458 3.365343 10.022203 3.475126 13 C 3.303475 4.415658 2.969720 10.005792 4.296301 14 C 4.612442 5.899014 2.477098 10.046994 5.730592 15 C 5.741398 6.934312 3.180430 10.373518 6.784850 16 C 4.718836 6.436029 1.300248 8.886054 5.988515 17 C 6.051463 8.058609 2.302734 7.749849 7.363969 18 C 5.247950 7.370251 1.381593 6.857718 6.549598 19 C 8.214342 10.353447 6.488914 1.157220 9.063273 20 C 5.621243 7.855838 2.467294 5.384142 6.838732 21 C 6.523839 8.771611 3.729673 4.825819 7.696247 22 C 7.239434 9.484550 4.874558 3.504900 8.302530 23 C 7.161391 9.367041 5.086923 2.591465 8.131463 24 C 6.346281 8.511963 4.253891 3.506461 7.319838 25 C 5.523792 7.717447 2.875533 4.827909 6.632489 26 C 4.034168 4.378974 4.429817 11.345656 4.667257 27 C 4.409643 4.486990 5.192896 11.526339 4.793369 28 C 5.493265 5.065073 6.538876 12.842714 5.642461 29 C 6.183154 5.524656 7.208202 13.923982 6.315788 30 C 5.922265 5.433302 6.683942 13.784519 6.220320 31 C 4.914841 4.879248 5.358007 12.559789 5.444254 32 H 2.098004 2.150684 6.344543 9.601155 1.080948 33 H 3.229866 2.145189 6.157193 12.251848 3.146155 34 H 3.230463 5.010925 1.933015 8.156675 4.366452 35 H 5.091319 6.136743 3.316960 10.938492 6.148907 36 H 6.924954 8.953042 3.344976 7.700963 8.222045 37 H 6.892928 9.094256 4.065645 5.629523 8.089935 38 H 8.066777 10.291207 5.831112 3.485880 9.097250 39 H 6.604181 8.657347 4.894091 3.488859 7.457262 40 H 5.119123 7.208073 2.530723 5.641237 6.205970 41 H 4.201994 4.550511 4.944998 10.729450 4.595768 42 H 7.129333 6.249637 8.280945 14.926810 7.140277 43 H 6.715138 6.103017 7.438729 14.689734 6.986877 44 H 3.263699 3.958503 4.077593 10.951231 4.120687 45 H 2.520376 4.181392 2.755481 9.195439 3.746159 46 H 5.635919 6.957633 3.005715 9.656296 6.662361 47 H 6.638053 7.923504 3.472895 10.549294 7.743677 48 H 6.092834 6.951972 4.187350 11.338551 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895165 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976453 2.526699 1.506845 2.481720 17 C 7.236350 4.808042 4.826092 3.916754 4.665896 18 C 6.680743 4.390955 4.277091 3.673236 4.351181 19 C 10.349736 8.951802 8.927773 8.921267 9.276839 20 C 7.383726 5.363028 5.287829 4.937676 5.488942 21 C 8.362294 6.396936 6.525171 6.143801 6.775067 22 C 9.233751 7.471595 7.589849 7.341023 7.892044 23 C 9.233175 7.660957 7.624628 7.539665 7.941813 24 C 8.356018 6.823499 6.599956 6.600227 6.884456 25 C 7.388614 5.631513 5.348157 5.240420 5.573921 26 C 3.311834 2.515274 1.525467 2.537206 2.998824 27 C 3.728511 3.582609 2.535950 3.621158 3.663563 28 C 4.389212 4.717837 3.805916 4.764106 4.653950 29 C 4.697250 5.075128 4.347948 5.118542 5.094459 30 C 4.367904 4.385603 3.844191 4.417132 4.637188 31 C 3.678113 3.103678 2.557357 3.122479 3.617060 32 H 3.130481 4.461633 5.222116 6.633789 7.634827 33 H 1.080397 2.862559 3.591022 4.876498 5.919304 34 H 4.378165 2.658180 1.930824 2.489939 3.086002 35 H 4.917052 2.740302 2.164063 1.091867 2.153751 36 H 8.159786 5.769118 5.885548 4.952576 5.662549 37 H 8.604629 6.548554 6.813266 6.306128 7.047893 38 H 10.066952 8.330090 8.549219 8.270340 8.869599 39 H 8.604158 7.280083 6.942023 7.076633 7.227376 40 H 6.845664 5.148790 4.635738 4.618397 4.802859 41 H 4.016018 3.827848 2.732284 3.865168 3.817032 42 H 5.527479 6.121991 5.430737 6.168616 6.057670 43 H 5.013236 5.061998 4.689609 5.088483 5.348192 44 H 2.725996 1.089814 2.184533 2.816715 4.228148 45 H 3.299218 1.089354 2.176917 2.735601 4.181209 46 H 6.069626 4.220290 2.781828 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883326 4.245126 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933512 3.763056 2.452704 2.418696 25 C 4.160096 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764204 10.295910 6.771168 27 C 4.878296 7.245453 6.566110 10.540956 7.384110 28 C 6.127901 8.532495 7.914711 11.877412 8.761558 29 C 6.575930 8.988852 8.556219 12.919443 9.553527 30 C 5.869398 8.216844 7.963502 12.729700 9.095428 31 C 4.530376 6.859200 6.612005 11.484813 7.766190 32 H 6.772559 7.962731 7.060494 8.854768 7.138068 33 H 5.741494 7.651106 7.229802 11.268210 8.081971 34 H 2.451171 4.201305 3.186773 7.100566 3.790046 35 H 2.120158 4.265887 4.331645 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820893 2.742412 2.723919 4.581958 2.158009 38 H 6.859627 5.067070 4.644700 2.672083 3.401621 39 H 6.183641 5.870719 4.631880 2.673226 3.401334 40 H 3.782505 4.021679 2.686133 4.591149 2.147611 41 H 4.901217 7.149265 6.296227 9.786982 6.927990 42 H 7.639254 10.054215 9.631884 13.937852 10.623511 43 H 6.509481 8.771562 8.658743 13.616883 9.865588 44 H 3.391319 5.163538 5.013865 9.864991 6.126687 45 H 2.566223 3.952372 3.545702 8.111427 4.479849 46 H 2.769556 4.794069 4.199606 8.596596 5.102682 47 H 2.685484 4.465466 4.391187 9.443561 5.585749 48 H 3.436835 5.699223 5.407534 10.257532 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075603 9.032094 7.931294 6.723576 27 C 8.708508 9.616684 9.375180 8.161167 7.077491 28 C 10.088637 10.998338 10.734673 9.499887 8.439012 29 C 10.842947 11.851623 11.714373 10.535083 9.393702 30 C 10.318477 11.425881 11.450527 10.366118 9.137302 31 C 8.964458 10.094442 10.178190 9.144781 7.885515 32 H 7.904231 8.342049 8.066653 7.309995 6.814850 33 H 9.087710 10.044232 10.101178 9.207063 8.159273 34 H 5.113552 6.002998 5.845746 4.732421 3.546451 35 H 6.797439 8.066001 8.394745 7.543186 6.170653 36 H 2.929039 4.246077 5.260282 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271310 9.065240 8.692102 7.425256 6.442471 42 H 11.919794 12.917804 12.752307 11.552663 10.432635 43 H 11.041168 12.200673 12.309053 11.271459 10.010176 44 H 7.081477 8.234120 8.545208 7.775756 6.546542 45 H 5.411420 6.506034 6.802083 6.089252 4.906361 46 H 6.455917 7.444843 7.324673 6.170937 4.939801 47 H 6.780479 7.938253 8.093240 7.130943 5.817649 48 H 7.837405 8.942079 8.944605 7.837227 6.554294 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628043 6.451514 7.214096 7.222856 33 H 3.154593 3.663415 4.068314 4.068404 3.605805 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036017 4.987787 5.044225 4.092297 36 H 7.308902 8.320947 9.602677 10.028797 9.212818 37 H 8.334133 9.147354 10.513024 11.153256 10.504692 38 H 10.051038 10.637759 12.021094 12.844293 12.372096 39 H 8.156039 8.202212 9.488769 10.616714 10.588984 40 H 5.909361 6.146839 7.486506 8.491047 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968195 4.034063 45 H 3.460707 4.489027 5.708188 6.127789 5.421316 46 H 3.319653 3.649654 4.729932 5.436235 5.220043 47 H 4.008904 4.725182 5.635938 5.959917 5.408478 48 H 2.672602 3.194831 3.928988 4.239610 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112259 4.160468 0.000000 34 H 4.435466 4.996788 4.958493 0.000000 35 H 2.825994 7.126517 4.790438 3.490808 0.000000 36 H 7.857976 8.771456 8.579799 5.241510 5.210258 37 H 9.129045 8.364948 9.264300 5.641475 6.806731 38 H 11.025366 9.094116 10.880901 7.025244 8.932638 39 H 9.443118 7.357969 9.480473 5.016872 8.082116 40 H 7.133604 6.455967 7.577508 2.762994 5.631869 41 H 3.363282 5.287719 4.219932 3.180649 4.520108 42 H 3.383830 7.994883 4.832802 6.932983 6.050646 43 H 2.132291 8.009854 4.112027 6.554897 4.560613 44 H 2.795307 5.157570 2.687338 3.642211 2.566847 45 H 4.096930 4.596041 3.788579 2.556627 3.026864 46 H 4.243606 7.405486 6.247128 2.661315 3.059937 47 H 4.431361 8.590071 6.841763 3.892255 2.515896 48 H 3.072646 7.889571 5.747174 3.761495 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821465 10.108627 7.363621 5.465904 42 H 11.090127 12.235560 13.915624 11.593430 9.509797 43 H 9.718461 11.143417 13.114942 11.547310 9.242504 44 H 6.059226 7.091797 9.038682 8.290280 6.108929 45 H 4.860864 5.513447 7.322377 6.659459 4.598394 46 H 5.801911 6.886825 8.469256 6.397761 4.060317 47 H 5.352688 6.962110 8.866997 7.550244 5.159934 48 H 6.692471 8.111261 9.929702 8.104857 5.718848 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967131 4.508144 0.000000 45 H 4.571877 7.185465 6.066509 1.770685 0.000000 46 H 3.490944 6.390437 6.053683 4.763555 4.408173 47 H 4.893984 6.873572 5.987128 4.914535 4.827101 48 H 3.557199 5.135108 4.549721 4.420183 4.743271 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779067542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000016 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000013 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3152 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 1481. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000207 -0.000000094 2 9 0.000000303 0.000000681 0.000000368 3 9 0.000000126 0.000000644 0.000000092 4 8 -0.000000084 -0.000000095 0.000000080 5 7 0.000000279 0.000000148 0.000000194 6 7 0.000000373 -0.000000220 0.000000470 7 7 0.000000488 -0.000000083 0.000000410 8 7 -0.000000257 -0.000000104 -0.000000267 9 7 -0.000000556 -0.000001444 -0.000000803 10 6 0.000000381 -0.000000554 0.000000705 11 6 0.000000306 -0.000000012 0.000000703 12 6 0.000000209 -0.000000064 0.000000327 13 6 0.000000093 0.000000422 0.000000108 14 6 -0.000000077 0.000000316 -0.000000031 15 6 -0.000000179 0.000000574 -0.000000187 16 6 0.000000018 0.000000168 -0.000000102 17 6 -0.000000199 0.000000021 -0.000000148 18 6 -0.000000115 -0.000000268 -0.000000270 19 6 -0.000000206 -0.000001376 -0.000000404 20 6 -0.000000206 -0.000000495 -0.000000288 21 6 -0.000000258 -0.000000734 -0.000000374 22 6 -0.000000308 -0.000000872 -0.000000424 23 6 -0.000000490 -0.000000945 -0.000000540 24 6 -0.000000418 -0.000000830 -0.000000663 25 6 -0.000000256 -0.000000513 -0.000000429 26 6 0.000000139 0.000000495 0.000000219 27 6 0.000000103 0.000000465 0.000000105 28 6 0.000000047 0.000000665 0.000000291 29 6 0.000000205 0.000000900 0.000000271 30 6 0.000000291 0.000000857 0.000000365 31 6 0.000000218 0.000000656 0.000000406 32 1 0.000000414 -0.000000488 0.000000528 33 1 0.000000538 0.000000217 0.000000662 34 1 -0.000000013 0.000000003 -0.000000127 35 1 0.000000032 0.000000534 0.000000055 36 1 -0.000000143 -0.000000191 -0.000000202 37 1 -0.000000163 -0.000000593 -0.000000261 38 1 -0.000000267 -0.000001053 -0.000000438 39 1 -0.000000407 -0.000000917 -0.000000591 40 1 -0.000000328 -0.000000445 -0.000000420 41 1 0.000000004 0.000000331 0.000000014 42 1 0.000000233 0.000001020 0.000000385 43 1 0.000000308 0.000001039 0.000000484 44 1 0.000000284 0.000000185 0.000000367 45 1 0.000000240 0.000000081 0.000000271 46 1 -0.000000270 0.000000394 -0.000000323 47 1 -0.000000258 0.000000593 -0.000000324 48 1 -0.000000137 0.000000682 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000089 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -6.68D-11 DEPred=-2.55D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.53194744D-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= 2.84207049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.433599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927024 6.670896 2 9 0 -1.997758 10.815089 2.821744 3 9 0 2.359744 9.388036 -0.061912 4 8 0 1.085626 8.421245 4.461238 5 7 0 1.126771 11.192992 5.092104 6 7 0 2.133668 10.914666 5.950888 7 7 0 2.715829 12.606097 4.574900 8 7 0 -0.490482 7.381939 6.489622 9 7 0 3.766026 4.254055 11.994201 10 6 0 3.058699 11.785234 5.601514 11 6 0 1.495594 12.200625 4.282491 12 6 0 -0.102813 10.428004 5.112368 13 6 0 -0.055574 9.191732 4.175587 14 6 0 -1.349481 8.336417 4.371344 15 6 0 -1.363214 7.113831 3.443061 16 6 0 -1.475572 7.878478 5.801371 17 6 0 -2.192672 7.231318 8.033140 18 6 0 -0.873233 7.015050 7.765433 19 6 0 2.983999 4.723189 11.281806 20 6 0 0.122014 6.432874 8.683172 21 6 0 -0.114147 6.374115 10.060772 22 6 0 0.817840 5.812377 10.915237 23 6 0 2.013696 5.303856 10.399538 24 6 0 2.264836 5.364890 9.026418 25 6 0 1.323776 5.925799 8.179834 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174699 9.300936 1.960740 28 6 0 1.276529 9.742005 0.653131 29 6 0 0.310460 10.530596 0.055137 30 6 0 -0.801525 10.887475 0.807232 31 6 0 -0.900507 10.445488 2.113002 32 1 0 4.012328 11.835305 6.108006 33 1 0 0.851229 12.602838 3.514198 34 1 0 0.925572 7.985657 5.320498 35 1 0 -2.207847 8.969393 4.137415 36 1 0 -2.742829 7.006213 8.933927 37 1 0 -1.027326 6.785503 10.475285 38 1 0 0.628409 5.772793 11.981487 39 1 0 3.192715 4.971074 8.628294 40 1 0 1.513364 5.968222 7.114580 41 1 0 1.952444 8.686512 2.392895 42 1 0 0.429440 10.854601 -0.971502 43 1 0 -1.592429 11.502712 0.395392 44 1 0 -0.928569 11.082713 4.834563 45 1 0 -0.245214 10.104498 6.142785 46 1 0 -0.478087 6.499648 3.616356 47 1 0 -2.251509 6.506134 3.627337 48 1 0 -1.372644 7.422599 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476896 3.880725 5.598390 2.842933 0.000000 6 N 5.963117 5.183642 6.207695 3.087815 1.352338 7 N 7.660948 5.338461 5.655328 4.492601 2.188486 8 N 2.551573 5.245163 7.420971 2.771032 4.369518 9 N 9.342945 12.665004 13.178970 9.016404 10.136737 10 C 7.242487 5.851159 6.189466 4.063210 2.083890 11 C 6.630854 4.031997 5.247023 3.805750 1.344183 12 C 4.116101 2.997935 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994218 5.875203 2.438242 3.848550 15 C 3.699062 3.806310 5.596183 2.956828 5.055583 16 C 1.735330 4.215986 7.167042 2.941138 4.273319 17 C 1.718774 6.327722 9.534453 4.992159 5.946701 18 C 2.540405 6.336001 8.794915 4.090504 5.348075 19 C 8.188603 11.554298 12.281304 7.987465 9.144400 20 C 3.985330 7.619290 9.498258 4.765175 6.046820 21 C 4.700654 8.699067 10.847699 6.081528 7.032006 22 C 6.073185 9.922669 11.647343 6.966492 7.934440 23 C 6.759169 10.192567 11.235756 6.770734 7.977306 24 C 6.291674 9.293672 9.939439 5.618959 7.123256 25 C 4.977411 7.977899 8.999260 4.484632 6.108699 26 C 5.271428 2.370688 3.620220 2.358993 3.017031 27 C 6.426981 3.619180 2.345856 2.652221 3.658908 28 C 7.589226 4.071283 1.345338 4.035161 4.672502 29 C 7.832707 3.614266 2.349193 4.946106 5.145500 30 C 6.919361 2.344028 3.605184 4.795350 4.708693 31 C 5.605980 1.357526 4.059273 3.681915 3.680172 32 H 8.027200 6.925423 6.840179 4.788865 3.125869 33 H 6.817615 3.433986 5.039756 4.293897 2.133864 34 H 4.129598 4.774443 5.744027 0.976566 3.221745 35 H 2.845341 2.276340 6.218722 3.354444 4.120134 36 H 2.454349 7.240266 10.612937 6.055108 6.874774 37 H 4.424470 8.703793 11.370046 6.580957 7.283182 38 H 6.770438 10.780649 12.692949 7.986081 8.780121 39 H 7.115399 9.737019 9.783817 5.805847 7.448827 40 H 4.918649 7.365361 7.994593 3.638751 5.615878 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112945 43 H 7.354134 2.554271 4.505625 5.761816 5.435907 44 H 4.186255 2.294826 6.136807 3.358537 2.074346 45 H 3.532776 3.821736 6.767377 2.726184 2.042325 46 H 4.196420 4.643688 5.470440 2.617548 5.175024 47 H 3.436258 4.390952 6.571116 3.936942 5.960281 48 H 4.593230 3.475719 4.882341 3.362096 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433572 6.421715 0.000000 9 N 9.140567 11.220764 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903808 0.000000 11 C 2.200994 1.318667 5.660005 11.303685 2.087024 12 C 2.437581 3.602458 3.365357 10.022234 3.475125 13 C 3.303480 4.415656 2.969723 10.005798 4.296303 14 C 4.612446 5.899012 2.477097 10.046991 5.730594 15 C 5.741405 6.934308 3.180421 10.373495 6.784854 16 C 4.718836 6.436028 1.300248 8.886053 5.988514 17 C 6.051450 8.058601 2.302734 7.749850 7.363957 18 C 5.247955 7.370256 1.381593 6.857718 6.549602 19 C 8.214386 10.353489 6.488913 1.157220 9.063320 20 C 5.621263 7.855855 2.467293 5.384142 6.838750 21 C 6.523835 8.771610 3.729671 4.825820 7.696242 22 C 7.239442 9.484559 4.874556 3.504900 8.302537 23 C 7.161430 9.367077 5.086922 2.591465 8.131502 24 C 6.346345 8.512019 4.253891 3.506460 7.319904 25 C 5.523850 7.717495 2.875533 4.827909 6.632546 26 C 4.034175 4.378970 4.429817 11.345657 4.667261 27 C 4.409652 4.486981 5.192894 11.526332 4.793374 28 C 5.493274 5.065065 6.538874 12.842704 5.642465 29 C 6.183161 5.524650 7.208200 13.923977 6.315793 30 C 5.922271 5.433301 6.683942 13.784522 6.220325 31 C 4.914846 4.879247 5.358009 12.559795 5.444258 32 H 2.098004 2.150684 6.344556 9.601213 1.080948 33 H 3.229866 2.145189 6.157201 12.251884 3.146155 34 H 3.230477 5.010928 1.933012 8.156675 4.366462 35 H 5.091319 6.136741 3.316961 10.938494 6.148907 36 H 6.924937 8.953031 3.344976 7.700964 8.222028 37 H 6.892898 9.094233 4.065643 5.629525 8.089905 38 H 8.066771 10.291205 5.831110 3.485881 9.097242 39 H 6.604269 8.657424 4.894091 3.488858 7.457354 40 H 5.119206 7.208140 2.530724 5.641237 6.206050 41 H 4.202003 4.550499 4.944995 10.729438 4.595771 42 H 7.129340 6.249631 8.280943 14.926804 7.140282 43 H 6.715142 6.103018 7.438730 14.689739 6.986882 44 H 3.263697 3.958505 4.077607 10.951265 4.120687 45 H 2.520372 4.181391 2.755501 9.195477 3.746156 46 H 5.635928 6.957630 3.005703 9.656265 6.662366 47 H 6.638059 7.923501 3.472885 10.549266 7.743680 48 H 6.092841 6.951968 4.187342 11.338528 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976453 2.526698 1.506845 2.481720 17 C 7.236345 4.808037 4.826088 3.916754 4.665900 18 C 6.680749 4.390962 4.277090 3.673236 4.351176 19 C 10.349773 8.951831 8.927779 8.921264 9.276818 20 C 7.383743 5.363045 5.287831 4.937675 5.488931 21 C 8.362297 6.396940 6.525166 6.143799 6.775060 22 C 9.233763 7.471606 7.589847 7.341021 7.892033 23 C 9.233207 7.660983 7.624633 7.539662 7.941794 24 C 8.356066 6.823537 6.599968 6.600224 6.884432 25 C 7.388656 5.631549 5.348169 5.240417 5.573899 26 C 3.311827 2.515273 1.525467 2.537206 2.998823 27 C 3.728498 3.582607 2.535950 3.621159 3.663565 28 C 4.389198 4.717836 3.805916 4.764107 4.653950 29 C 4.697240 5.075126 4.347947 5.118542 5.094458 30 C 4.367899 4.385602 3.844191 4.417131 4.637185 31 C 3.678109 3.103678 2.557356 3.122478 3.617056 32 H 3.130481 4.461633 5.222121 6.633792 7.634834 33 H 1.080397 2.862559 3.591013 4.876491 5.919292 34 H 4.378165 2.658185 1.930824 2.489938 3.085998 35 H 4.917050 2.740301 2.164063 1.091867 2.153751 36 H 8.159779 5.769111 5.885544 4.952577 5.662554 37 H 8.604613 6.548543 6.813255 6.306125 7.047893 38 H 10.066954 8.330094 8.549213 8.270338 8.869591 39 H 8.604221 7.280132 6.942041 7.076631 7.227346 40 H 6.845720 5.148838 4.635759 4.618395 4.802829 41 H 4.016002 3.827846 2.732284 3.865170 3.817036 42 H 5.527469 6.121990 5.430737 6.168616 6.057668 43 H 5.013234 5.061998 4.689609 5.088482 5.348188 44 H 2.726000 1.089814 2.184532 2.816715 4.228146 45 H 3.299220 1.089354 2.176918 2.735602 4.181211 46 H 6.069620 4.220291 2.781828 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027599 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792679 24 C 5.541633 4.933510 3.763055 2.452703 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764203 10.295911 6.771168 27 C 4.878295 7.245450 6.566107 10.540949 7.384106 28 C 6.127901 8.532493 7.914708 11.877403 8.761553 29 C 6.575929 8.988851 8.556217 12.919438 9.553524 30 C 5.869397 8.216844 7.963503 12.729702 9.095429 31 C 4.530375 6.859199 6.612006 11.484819 7.766193 32 H 6.772558 7.962716 7.060497 8.854821 7.138086 33 H 5.741493 7.651104 7.229809 11.268243 8.081986 34 H 2.451167 4.201297 3.186767 7.100565 3.790042 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644701 2.672083 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782504 4.021674 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786970 6.927983 42 H 7.639253 10.054215 9.631882 13.937846 10.623508 43 H 6.509481 8.771562 8.658745 13.616888 9.865590 44 H 3.391321 5.163536 5.013875 9.865024 6.126706 45 H 2.566225 3.952367 3.545714 8.111464 4.479872 46 H 2.769555 4.794072 4.199598 8.596567 5.102666 47 H 2.685485 4.465474 4.391182 9.443535 5.585736 48 H 3.436835 5.699227 5.407529 10.257510 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075598 9.032095 7.931300 6.723583 27 C 8.708497 9.616673 9.375173 8.161167 7.077492 28 C 10.088626 10.998327 10.734665 9.499885 8.439011 29 C 10.842940 11.851616 11.714370 10.535083 9.393703 30 C 10.318474 11.425879 11.450528 10.366123 9.137307 31 C 8.964457 10.094442 10.178194 9.144790 7.885523 32 H 7.904223 8.342055 8.066697 7.310069 6.814912 33 H 9.087715 10.044245 10.101207 9.207102 8.159308 34 H 5.113539 6.002988 5.845744 4.732430 3.546461 35 H 6.797441 8.066003 8.394747 7.543187 6.170654 36 H 2.929044 4.246081 5.260282 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271295 9.065224 8.692091 7.425253 6.442470 42 H 11.919787 12.917796 12.752302 11.552662 10.432635 43 H 11.041168 12.200674 12.309058 11.271466 10.010182 44 H 7.081486 8.234136 8.545237 7.775795 6.546576 45 H 5.411429 6.506050 6.802116 6.089299 4.906406 46 H 6.455905 7.444826 7.324647 6.170905 4.939771 47 H 6.780475 7.938243 8.093217 7.130911 5.817619 48 H 7.837398 8.942068 8.944586 7.837203 6.554273 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638041 5.628053 6.451524 7.214105 7.222863 33 H 3.154576 3.663389 4.068287 4.068381 3.605791 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092298 36 H 7.308899 8.320944 9.602675 10.028796 9.212818 37 H 8.334122 9.147338 10.513010 11.153246 10.504685 38 H 10.051031 10.637744 12.021080 12.844283 12.372092 39 H 8.156051 8.202217 9.488771 10.616718 10.588992 40 H 5.909374 6.146848 7.486511 8.491052 8.327088 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982125 4.913688 4.968193 4.034061 45 H 3.460707 4.489027 5.708188 6.127788 5.421315 46 H 3.319651 3.649654 4.729932 5.436233 5.220039 47 H 4.008903 4.725184 5.635939 5.959915 5.408474 48 H 2.672600 3.194833 3.928989 4.239608 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482869 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996800 4.958488 0.000000 35 H 2.825994 7.126517 4.790435 3.490807 0.000000 36 H 7.857975 8.771436 8.579797 5.241502 5.210259 37 H 9.129039 8.364911 9.264291 5.641455 6.806732 38 H 11.025364 9.094104 10.880907 7.025230 8.932640 39 H 9.443130 7.358076 9.480525 5.016888 8.082117 40 H 7.133615 6.456057 7.577553 2.763020 5.631869 41 H 3.363282 5.287728 4.219906 3.180648 4.520110 42 H 3.383830 7.994892 4.832779 6.932983 6.050647 43 H 2.132291 8.009861 4.112018 6.554896 4.560612 44 H 2.795306 5.157568 2.687345 3.642215 2.566844 45 H 4.096929 4.596037 3.788582 2.556635 3.026863 46 H 4.243602 7.405496 6.247115 2.661311 3.059937 47 H 4.431357 8.590077 6.841753 3.892252 2.515895 48 H 3.072641 7.889579 5.747158 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821446 10.108607 7.363624 5.465913 42 H 11.090127 12.235550 13.915613 11.593432 9.509801 43 H 9.718462 11.143413 13.114942 11.547319 9.242512 44 H 6.059223 7.091793 9.038692 8.290327 6.108972 45 H 4.860857 5.513437 7.322385 6.659516 4.598452 46 H 5.801915 6.886820 8.469242 6.397722 4.060279 47 H 5.352698 6.962117 8.866992 7.550203 5.159892 48 H 6.692477 8.111260 9.929693 8.104827 5.718820 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967128 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490947 6.390435 6.053678 4.763554 4.408176 47 H 4.893988 6.873571 5.987123 4.914534 4.827103 48 H 3.557204 5.135106 4.549715 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776108907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000009 0.000011 -0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2835 2411. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 0.000000200 -0.000000066 2 9 0.000000312 0.000000698 0.000000355 3 9 0.000000132 0.000000608 0.000000060 4 8 0.000000085 0.000000065 0.000000031 5 7 0.000000123 -0.000000322 0.000000704 6 7 0.000000155 -0.000000148 0.000000029 7 7 0.000000893 0.000000039 0.000001020 8 7 -0.000000197 -0.000000003 -0.000000103 9 7 -0.000000503 -0.000001401 -0.000000701 10 6 0.000000378 -0.000000388 0.000000230 11 6 0.000000432 -0.000000229 0.000000819 12 6 0.000000387 0.000000041 0.000000265 13 6 -0.000000027 0.000000458 0.000000064 14 6 0.000000009 0.000000404 0.000000026 15 6 -0.000000193 0.000000559 -0.000000161 16 6 -0.000000007 0.000000076 -0.000000064 17 6 -0.000000075 -0.000000154 -0.000000307 18 6 -0.000000127 -0.000000239 -0.000000214 19 6 -0.000000422 -0.000001295 -0.000000643 20 6 -0.000000276 -0.000000453 -0.000000332 21 6 -0.000000286 -0.000000719 -0.000000484 22 6 -0.000000257 -0.000001001 -0.000000478 23 6 -0.000000318 -0.000000988 -0.000000545 24 6 -0.000000366 -0.000000723 -0.000000474 25 6 -0.000000274 -0.000000527 -0.000000386 26 6 0.000000098 0.000000457 0.000000188 27 6 0.000000151 0.000000413 0.000000068 28 6 0.000000021 0.000000670 0.000000345 29 6 0.000000242 0.000000881 0.000000237 30 6 0.000000296 0.000000905 0.000000386 31 6 0.000000138 0.000000769 0.000000377 32 1 0.000000421 -0.000000560 0.000000455 33 1 0.000000307 0.000000415 0.000000460 34 1 -0.000000045 -0.000000133 -0.000000040 35 1 0.000000013 0.000000534 0.000000091 36 1 -0.000000153 -0.000000178 -0.000000239 37 1 -0.000000213 -0.000000704 -0.000000255 38 1 -0.000000328 -0.000001120 -0.000000408 39 1 -0.000000392 -0.000000796 -0.000000576 40 1 -0.000000276 -0.000000372 -0.000000401 41 1 -0.000000021 0.000000288 -0.000000014 42 1 0.000000237 0.000001031 0.000000383 43 1 0.000000336 0.000001066 0.000000496 44 1 0.000000242 0.000000267 0.000000376 45 1 0.000000205 -0.000000048 0.000000250 46 1 -0.000000255 0.000000380 -0.000000329 47 1 -0.000000268 0.000000589 -0.000000308 48 1 -0.000000149 0.000000685 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000119 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -1.59D-11 DEPred=-2.43D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.35812665D-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= 2.84207048D-03 Quartic linear search produced a step of -0.30712. Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 -0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 -0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 -0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 -0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 -0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 -0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 -0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 -0.00000 -0.00000 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2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 -0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 -0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07834 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00695 D4 -3.11388 -0.00000 -0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 -0.00000 0.00000 0.00000 1.25575 D6 -0.85314 -0.00000 -0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 0.00000 -0.00000 0.00001 0.00000 -2.95110 D8 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 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-3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.964885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927020 6.670891 2 9 0 -1.997754 10.815098 2.821753 3 9 0 2.359734 9.388036 -0.061919 4 8 0 1.085626 8.421240 4.461233 5 7 0 1.126776 11.192986 5.092104 6 7 0 2.133679 10.914655 5.950879 7 7 0 2.715833 12.606091 4.574895 8 7 0 -0.490483 7.381934 6.489620 9 7 0 3.766027 4.254078 11.994212 10 6 0 3.058709 11.785223 5.601502 11 6 0 1.495595 12.200622 4.282494 12 6 0 -0.102807 10.427997 5.112373 13 6 0 -0.055573 9.191730 4.175586 14 6 0 -1.349480 8.336415 4.371342 15 6 0 -1.363211 7.113829 3.443059 16 6 0 -1.475573 7.878474 5.801368 17 6 0 -2.192675 7.231310 8.033135 18 6 0 -0.873236 7.015045 7.765430 19 6 0 2.983999 4.723205 11.281814 20 6 0 0.122011 6.432871 8.683171 21 6 0 -0.114155 6.374109 10.060770 22 6 0 0.817833 5.812376 10.915238 23 6 0 2.013695 5.303865 10.399543 24 6 0 2.264839 5.364903 9.026424 25 6 0 1.323779 5.925805 8.179837 26 6 0 0.065313 9.651163 2.725981 27 6 0 1.174694 9.300936 1.960737 28 6 0 1.276523 9.742008 0.653128 29 6 0 0.310456 10.530605 0.055140 30 6 0 -0.801526 10.887487 0.807239 31 6 0 -0.900506 10.445496 2.113008 32 1 0 4.012342 11.835289 6.107987 33 1 0 0.851224 12.602840 3.514208 34 1 0 0.925571 7.985648 5.320491 35 1 0 -2.207847 8.969390 4.137413 36 1 0 -2.742834 7.006205 8.933921 37 1 0 -1.027338 6.785490 10.475281 38 1 0 0.628398 5.772790 11.981487 39 1 0 3.192724 4.971095 8.628303 40 1 0 1.513370 5.968232 7.114584 41 1 0 1.952438 8.686508 2.392887 42 1 0 0.429434 10.854613 -0.971499 43 1 0 -1.592428 11.502728 0.395403 44 1 0 -0.928566 11.082708 4.834575 45 1 0 -0.245202 10.104487 6.142789 46 1 0 -0.478086 6.499645 3.616357 47 1 0 -2.251509 6.506134 3.627330 48 1 0 -1.372636 7.422597 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476898 3.880719 5.598391 2.842933 0.000000 6 N 5.963125 5.183636 6.207689 3.087811 1.352338 7 N 7.660951 5.338451 5.655327 4.492602 2.188487 8 N 2.551573 5.245162 7.420973 2.771034 4.369518 9 N 9.342946 12.664997 13.178979 9.016405 10.136724 10 C 7.242494 5.851151 6.189459 4.063207 2.083890 11 C 6.630854 4.031987 5.247027 3.805752 1.344183 12 C 4.116101 2.997934 5.823995 2.421453 1.448272 13 C 4.044523 2.870584 4.881465 1.406267 2.498596 14 C 2.846559 2.994220 5.875201 2.438241 3.848550 15 C 3.699062 3.806319 5.596178 2.956824 5.055582 16 C 1.735330 4.215986 7.167042 2.941139 4.273320 17 C 1.718774 6.327719 9.534453 4.992162 5.946704 18 C 2.540405 6.335999 8.794917 4.090507 5.348075 19 C 8.188604 11.554292 12.281312 7.987466 9.144389 20 C 3.985330 7.619287 9.498263 4.765178 6.046818 21 C 4.700653 8.699063 10.847705 6.081532 7.032007 22 C 6.073184 9.922663 11.647350 6.966495 7.934437 23 C 6.759169 10.192561 11.235763 6.770735 7.977297 24 C 6.291675 9.293668 9.939445 5.618959 7.123244 25 C 4.977412 7.977896 8.999265 4.484632 6.108690 26 C 5.271427 2.370688 3.620220 2.358994 3.017029 27 C 6.426979 3.619180 2.345856 2.652222 3.658909 28 C 7.589224 4.071283 1.345338 4.035162 4.672501 29 C 7.832705 3.614266 2.349193 4.946107 5.145497 30 C 6.919359 2.344028 3.605184 4.795351 4.708689 31 C 5.605978 1.357526 4.059273 3.681915 3.680167 32 H 8.027209 6.925415 6.840167 4.788861 3.125869 33 H 6.817612 3.433975 5.039766 4.293901 2.133865 34 H 4.129600 4.774443 5.744027 0.976566 3.221748 35 H 2.845340 2.276343 6.218717 3.354444 4.120137 36 H 2.454349 7.240263 10.612938 6.055111 6.874777 37 H 4.424468 8.703789 11.370052 6.580963 7.283187 38 H 6.770437 10.780644 12.692957 7.986086 8.780120 39 H 7.115401 9.737015 9.783823 5.805844 7.448810 40 H 4.918651 7.365358 7.994597 3.638748 5.615864 41 H 6.570625 4.507643 2.585363 2.258271 3.774907 42 H 8.864406 4.503506 2.589255 5.988862 6.112943 43 H 7.354132 2.554271 4.505625 5.761816 5.435901 44 H 4.186249 2.294827 6.136814 3.358537 2.074346 45 H 3.532781 3.821738 6.767376 2.726179 2.042325 46 H 4.196417 4.643697 5.470443 2.617545 5.175023 47 H 3.436259 4.390959 6.571109 3.936940 5.960281 48 H 4.593231 3.475732 4.882331 3.362088 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421717 0.000000 9 N 9.140553 11.220753 7.629017 0.000000 10 C 1.317434 1.358423 5.724899 9.903796 0.000000 11 C 2.200994 1.318668 5.660006 11.303673 2.087024 12 C 2.437581 3.602458 3.365353 10.022219 3.475125 13 C 3.303478 4.415654 2.969723 10.005795 4.296301 14 C 4.612446 5.899012 2.477097 10.046991 5.730594 15 C 5.741401 6.934306 3.180419 10.373499 6.784849 16 C 4.718840 6.436030 1.300248 8.886053 5.988518 17 C 6.051460 8.058607 2.302734 7.749850 7.363966 18 C 5.247961 7.370260 1.381593 6.857718 6.549609 19 C 8.214375 10.353481 6.488913 1.157220 9.063312 20 C 5.621264 7.855857 2.467293 5.384142 6.838753 21 C 6.523842 8.771616 3.729672 4.825820 7.696252 22 C 7.239445 9.484562 4.874556 3.504900 8.302542 23 C 7.161422 9.367071 5.086922 2.591465 8.131497 24 C 6.346331 8.512010 4.253891 3.506461 7.319892 25 C 5.523840 7.717489 2.875533 4.827909 6.632538 26 C 4.034169 4.378966 4.429818 11.345656 4.667254 27 C 4.409646 4.486979 5.192896 11.526336 4.793367 28 C 5.493267 5.065061 6.538875 12.842709 5.642457 29 C 6.183153 5.524642 7.208201 13.923980 6.315782 30 C 5.922263 5.433290 6.683943 13.784521 6.220314 31 C 4.914840 4.879239 5.358009 12.559792 5.444249 32 H 2.098004 2.150684 6.344560 9.601202 1.080948 33 H 3.229866 2.145189 6.157201 12.251873 3.146155 34 H 3.230479 5.010933 1.933014 8.156676 4.366465 35 H 5.091323 6.136743 3.316962 10.938493 6.148910 36 H 6.924947 8.953037 3.344976 7.700964 8.222039 37 H 6.892913 9.094244 4.065643 5.629524 8.089922 38 H 8.066777 10.291210 5.831110 3.485880 9.097251 39 H 6.604247 8.657408 4.894091 3.488859 7.457333 40 H 5.119189 7.208128 2.530724 5.641237 6.206035 41 H 4.201999 4.550502 4.944997 10.729445 4.595768 42 H 7.129332 6.249623 8.280944 14.926807 7.140271 43 H 6.715134 6.103006 7.438730 14.689736 6.986870 44 H 3.263698 3.958506 4.077599 10.951246 4.120688 45 H 2.520373 4.181392 2.755494 9.195455 3.746157 46 H 5.635923 6.957629 3.005699 9.656269 6.662361 47 H 6.638058 7.923499 3.472886 10.549275 7.743678 48 H 6.092834 6.951962 4.187340 11.338530 6.995829 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799421 2.545199 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481719 17 C 7.236346 4.808036 4.826088 3.916754 4.665899 18 C 6.680750 4.390959 4.277091 3.673236 4.351175 19 C 10.349763 8.951818 8.927776 8.921264 9.276821 20 C 7.383742 5.363038 5.287831 4.937675 5.488931 21 C 8.362298 6.396935 6.525167 6.143799 6.775060 22 C 9.233761 7.471598 7.589846 7.341021 7.892033 23 C 9.233200 7.660971 7.624631 7.539663 7.941797 24 C 8.356055 6.823523 6.599965 6.600225 6.884436 25 C 7.388648 5.631537 5.348167 5.240418 5.573902 26 C 3.311824 2.515274 1.525467 2.537206 2.998824 27 C 3.728500 3.582609 2.535950 3.621157 3.663561 28 C 4.389199 4.717838 3.805916 4.764105 4.653948 29 C 4.697237 5.075128 4.347948 5.118541 5.094460 30 C 4.367892 4.385603 3.844191 4.417132 4.637190 31 C 3.678102 3.103678 2.557356 3.122478 3.617062 32 H 3.130480 4.461633 5.222117 6.633791 7.634828 33 H 1.080397 2.862560 3.591014 4.876491 5.919293 34 H 4.378170 2.658185 1.930825 2.489936 3.085992 35 H 4.917051 2.740306 2.164064 1.091867 2.153751 36 H 8.159780 5.769110 5.885544 4.952577 5.662553 37 H 8.604619 6.548542 6.813257 6.306125 7.047891 38 H 10.066954 8.330087 8.549214 8.270338 8.869591 39 H 8.604206 7.280115 6.942037 7.076631 7.227351 40 H 6.845709 5.148824 4.635756 4.618396 4.802834 41 H 4.016008 3.827848 2.732284 3.865167 3.817029 42 H 5.527466 6.121991 5.430737 6.168615 6.057670 43 H 5.013224 5.061998 4.689608 5.088483 5.348195 44 H 2.726001 1.089814 2.184533 2.816714 4.228148 45 H 3.299220 1.089354 2.176917 2.735604 4.181210 46 H 6.069621 4.220290 2.781829 2.168653 1.091192 47 H 6.848154 4.712036 3.512142 2.171897 1.091935 48 H 5.883315 4.245125 2.833687 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764203 10.295911 6.771169 27 C 4.878295 7.245450 6.566109 10.540953 7.384109 28 C 6.127900 8.532493 7.914709 11.877408 8.761556 29 C 6.575929 8.988850 8.556218 12.919441 9.553526 30 C 5.869397 8.216842 7.963502 12.729701 9.095429 31 C 4.530375 6.859198 6.612005 11.484816 7.766192 32 H 6.772563 7.962729 7.060506 8.854813 7.138093 33 H 5.741491 7.651102 7.229807 11.268234 8.081983 34 H 2.451168 4.201301 3.186771 7.100566 3.790045 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820891 2.742416 2.723919 4.581958 2.158009 38 H 6.859626 5.067072 4.644700 2.672083 3.401621 39 H 6.183641 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021676 2.686132 4.591149 2.147611 41 H 4.901216 7.149263 6.296224 9.786977 6.927988 42 H 7.639253 10.054214 9.631883 13.937850 10.623510 43 H 6.509480 8.771560 8.658744 13.616886 9.865590 44 H 3.391315 5.163528 5.013866 9.865006 6.126695 45 H 2.566225 3.952367 3.545708 8.111444 4.479861 46 H 2.769553 4.794067 4.199594 8.596570 5.102664 47 H 2.685486 4.465474 4.391184 9.443544 5.585740 48 H 3.436834 5.699227 5.407528 10.257512 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075599 9.032095 7.931300 6.723583 27 C 8.708501 9.616678 9.375177 8.161170 7.077495 28 C 10.088630 10.998331 10.734670 9.499889 8.439015 29 C 10.842942 11.851618 11.714372 10.535086 9.393706 30 C 10.318473 11.425879 11.450528 10.366123 9.137308 31 C 8.964455 10.094441 10.178192 9.144788 7.885522 32 H 7.904236 8.342064 8.066694 7.310057 6.814905 33 H 9.087713 10.044241 10.101199 9.207093 8.159301 34 H 5.113544 6.002992 5.845746 4.732428 3.546460 35 H 6.797441 8.066002 8.394746 7.543188 6.170655 36 H 2.929042 4.246080 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271301 9.065231 8.692098 7.425258 6.442474 42 H 11.919789 12.917798 12.752305 11.552666 10.432638 43 H 11.041166 12.200672 12.309056 11.271465 10.010182 44 H 7.081475 8.234122 8.545220 7.775778 6.546562 45 H 5.411420 6.506038 6.802098 6.089278 4.906388 46 H 6.455902 7.444824 7.324648 6.170907 4.939773 47 H 6.780477 7.938247 8.093225 7.130920 5.817627 48 H 7.837397 8.942068 8.944587 7.837205 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628043 6.451512 7.214092 7.222851 33 H 3.154577 3.663397 4.068294 4.068383 3.605787 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036016 4.987786 5.044224 4.092296 36 H 7.308899 8.320944 9.602675 10.028795 9.212816 37 H 8.334124 9.147343 10.513014 11.153248 10.504685 38 H 10.051032 10.637749 12.021085 12.844285 12.372091 39 H 8.156049 8.202220 9.488775 10.616721 10.588992 40 H 5.909373 6.146850 7.486514 8.491055 8.327089 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735560 3.982131 4.913694 4.968199 4.034066 45 H 3.460707 4.489026 5.708188 6.127789 5.421317 46 H 3.319656 3.649657 4.729936 5.436240 5.220049 47 H 4.008902 4.725179 5.635935 5.959914 5.408476 48 H 2.672599 3.194824 3.928983 4.239609 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482859 0.000000 33 H 3.112243 4.160468 0.000000 34 H 4.435466 4.996803 4.958493 0.000000 35 H 2.825994 7.126520 4.790434 3.490807 0.000000 36 H 7.857973 8.771451 8.579794 5.241505 5.210259 37 H 9.129038 8.364933 9.264292 5.641462 6.806732 38 H 11.025362 9.094118 10.880904 7.025235 8.932639 39 H 9.443128 7.358052 9.480513 5.016885 8.082118 40 H 7.133615 6.456040 7.577544 2.763014 5.631870 41 H 3.363282 5.287721 4.219917 3.180648 4.520107 42 H 3.383830 7.994878 4.832781 6.932983 6.050644 43 H 2.132291 8.009848 4.112010 6.554897 4.560612 44 H 2.795310 5.157570 2.687345 3.642214 2.566848 45 H 4.096931 4.596038 3.788583 2.556631 3.026872 46 H 4.243611 7.405489 6.247119 2.661303 3.059937 47 H 4.431360 8.590074 6.841752 3.892248 2.515894 48 H 3.072648 7.889568 5.747159 3.761482 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821453 10.108615 7.363628 5.465915 42 H 11.090125 12.235552 13.915616 11.593436 9.509804 43 H 9.718459 11.143411 13.114939 11.547318 9.242512 44 H 6.059214 7.091784 9.038679 8.290309 6.108957 45 H 4.860857 5.513435 7.322375 6.659492 4.598431 46 H 5.801911 6.886815 8.469240 6.397727 4.060282 47 H 5.352698 6.962117 8.866995 7.550215 5.159903 48 H 6.692477 8.111259 9.929692 8.104830 5.718822 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967135 4.508146 0.000000 45 H 4.571876 7.185465 6.066510 1.770685 0.000000 46 H 3.490945 6.390443 6.053689 4.763555 4.408172 47 H 4.893981 6.873569 5.987127 4.914534 4.827105 48 H 3.557190 5.135107 4.549725 4.420184 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778595130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2785 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000000085 -0.000000098 2 9 0.000000270 0.000000669 0.000000357 3 9 0.000000118 0.000000653 0.000000114 4 8 0.000000003 -0.000000031 -0.000000008 5 7 0.000000342 0.000000044 0.000000301 6 7 0.000000366 -0.000000256 0.000000510 7 7 0.000000443 -0.000000248 0.000000682 8 7 -0.000000126 0.000000020 -0.000000262 9 7 -0.000000569 -0.000001462 -0.000000811 10 6 0.000000407 -0.000000357 0.000000555 11 6 0.000000377 0.000000104 0.000000503 12 6 0.000000204 -0.000000063 0.000000313 13 6 0.000000070 0.000000281 0.000000059 14 6 -0.000000003 0.000000249 -0.000000001 15 6 -0.000000241 0.000000545 -0.000000196 16 6 -0.000000119 0.000000153 -0.000000100 17 6 -0.000000139 0.000000053 -0.000000165 18 6 -0.000000189 -0.000000314 -0.000000209 19 6 -0.000000201 -0.000001349 -0.000000390 20 6 -0.000000194 -0.000000447 -0.000000320 21 6 -0.000000256 -0.000000709 -0.000000389 22 6 -0.000000351 -0.000000870 -0.000000426 23 6 -0.000000450 -0.000000973 -0.000000594 24 6 -0.000000378 -0.000000829 -0.000000612 25 6 -0.000000285 -0.000000475 -0.000000410 26 6 0.000000103 0.000000485 0.000000200 27 6 0.000000094 0.000000459 0.000000122 28 6 0.000000078 0.000000665 0.000000258 29 6 0.000000208 0.000000878 0.000000285 30 6 0.000000250 0.000000855 0.000000389 31 6 0.000000225 0.000000733 0.000000380 32 1 0.000000383 -0.000000535 0.000000523 33 1 0.000000501 0.000000239 0.000000655 34 1 -0.000000010 0.000000017 -0.000000054 35 1 0.000000111 0.000000612 0.000000095 36 1 -0.000000159 -0.000000172 -0.000000216 37 1 -0.000000176 -0.000000632 -0.000000261 38 1 -0.000000281 -0.000001072 -0.000000424 39 1 -0.000000416 -0.000000907 -0.000000593 40 1 -0.000000312 -0.000000446 -0.000000430 41 1 0.000000015 0.000000321 0.000000013 42 1 0.000000236 0.000001021 0.000000378 43 1 0.000000322 0.000001028 0.000000478 44 1 0.000000297 0.000000274 0.000000331 45 1 0.000000190 0.000000013 0.000000286 46 1 -0.000000270 0.000000406 -0.000000349 47 1 -0.000000257 0.000000594 -0.000000296 48 1 -0.000000160 0.000000692 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000076 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.82D-11 DEPred=-1.96D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-9.66088699D-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= 2.84207049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 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-3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.442394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927031 6.670898 2 9 0 -1.997764 10.815083 2.821736 3 9 0 2.359748 9.388040 -0.061910 4 8 0 1.085626 8.421252 4.461240 5 7 0 1.126766 11.192992 5.092108 6 7 0 2.133652 10.914671 5.950906 7 7 0 2.715836 12.606088 4.574912 8 7 0 -0.490481 7.381940 6.489621 9 7 0 3.766027 4.254046 11.994193 10 6 0 3.058691 11.785232 5.601537 11 6 0 1.495603 12.200617 4.282491 12 6 0 -0.102819 10.428008 5.112364 13 6 0 -0.055577 9.191735 4.175586 14 6 0 -1.349482 8.336417 4.371343 15 6 0 -1.363211 7.113829 3.443062 16 6 0 -1.475572 7.878479 5.801370 17 6 0 -2.192668 7.231326 8.033143 18 6 0 -0.873231 7.015055 7.765433 19 6 0 2.984001 4.723183 11.281800 20 6 0 0.122017 6.432877 8.683171 21 6 0 -0.114139 6.374125 10.060772 22 6 0 0.817848 5.812384 10.915235 23 6 0 2.013699 5.303854 10.399533 24 6 0 2.264833 5.364882 9.026412 25 6 0 1.323774 5.925794 8.179830 26 6 0 0.065311 9.651161 2.725978 27 6 0 1.174699 9.300939 1.960740 28 6 0 1.276530 9.742006 0.653130 29 6 0 0.310459 10.530593 0.055134 30 6 0 -0.801528 10.887470 0.807227 31 6 0 -0.900511 10.445485 2.112998 32 1 0 4.012313 11.835304 6.108040 33 1 0 0.851248 12.602826 3.514187 34 1 0 0.925570 7.985663 5.320499 35 1 0 -2.207849 8.969390 4.137413 36 1 0 -2.742824 7.006224 8.933931 37 1 0 -1.027314 6.785519 10.475287 38 1 0 0.628420 5.772804 11.981486 39 1 0 3.192709 4.971059 8.628286 40 1 0 1.513358 5.968212 7.114575 41 1 0 1.952446 8.686519 2.392897 42 1 0 0.429440 10.854596 -0.971506 43 1 0 -1.592433 11.502703 0.395384 44 1 0 -0.928573 11.082719 4.834552 45 1 0 -0.245228 10.104504 6.142780 46 1 0 -0.478083 6.499649 3.616358 47 1 0 -2.251506 6.506131 3.627338 48 1 0 -1.372642 7.422596 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476887 3.880733 5.598392 2.842927 0.000000 6 N 5.963099 5.183649 6.207712 3.087816 1.352337 7 N 7.660939 5.338478 5.655329 4.492589 2.188486 8 N 2.551573 5.245164 7.420970 2.771031 4.369514 9 N 9.342945 12.665009 13.178965 9.016404 10.136738 10 C 7.242471 5.851172 6.189482 4.063204 2.083890 11 C 6.630851 4.032012 5.247014 3.805737 1.344183 12 C 4.116096 2.997935 5.823992 2.421453 1.448272 13 C 4.044521 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994217 5.875204 2.438242 3.848549 15 C 3.699065 3.806308 5.596185 2.956830 5.055583 16 C 1.735330 4.215986 7.167043 2.941137 4.273314 17 C 1.718774 6.327721 9.534452 4.992157 5.946691 18 C 2.540405 6.336002 8.794914 4.090502 5.348067 19 C 8.188603 11.554302 12.281300 7.987464 9.144399 20 C 3.985330 7.619292 9.498255 4.765173 6.046813 21 C 4.700655 8.699068 10.847695 6.081523 7.031995 22 C 6.073185 9.922670 11.647338 6.966488 7.934431 23 C 6.759169 10.192570 11.235752 6.770733 7.977303 24 C 6.291673 9.293676 9.939436 5.618961 7.123259 25 C 4.977410 7.977902 8.999259 4.484633 6.108700 26 C 5.271427 2.370688 3.620220 2.358994 3.017035 27 C 6.426981 3.619180 2.345856 2.652222 3.658911 28 C 7.589226 4.071283 1.345338 4.035162 4.672506 29 C 7.832708 3.614266 2.349193 4.946107 5.145507 30 C 6.919362 2.344028 3.605184 4.795351 4.708702 31 C 5.605980 1.357526 4.059273 3.681915 3.680179 32 H 8.027179 6.925436 6.840202 4.788862 3.125869 33 H 6.817619 3.434004 5.039731 4.293880 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221740 35 H 2.845340 2.276340 6.218724 3.354444 4.120135 36 H 2.454349 7.240265 10.612937 6.055105 6.874763 37 H 4.424471 8.703792 11.370041 6.580950 7.283166 38 H 6.770439 10.780651 12.692943 7.986077 8.780109 39 H 7.115399 9.737024 9.783816 5.805851 7.448834 40 H 4.918648 7.365365 7.994594 3.638757 5.615884 41 H 6.570625 4.507643 2.585363 2.258270 3.774904 42 H 8.864409 4.503506 2.589255 5.988862 6.112953 43 H 7.354135 2.554271 4.505625 5.761816 5.435916 44 H 4.186257 2.294826 6.136802 3.358536 2.074347 45 H 3.532764 3.821732 6.767378 2.726186 2.042324 46 H 4.196424 4.643686 5.470443 2.617550 5.175022 47 H 3.436263 4.390950 6.571119 3.936944 5.960280 48 H 4.593233 3.475716 4.882344 3.362098 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421705 0.000000 9 N 9.140563 11.220750 7.629017 0.000000 10 C 1.317434 1.358423 5.724884 9.903794 0.000000 11 C 2.200994 1.318668 5.660000 11.303679 2.087024 12 C 2.437580 3.602458 3.365360 10.022243 3.475125 13 C 3.303483 4.415654 2.969724 10.005801 4.296304 14 C 4.612443 5.899011 2.477097 10.046991 5.730592 15 C 5.741405 6.934307 3.180418 10.373489 6.784854 16 C 4.718826 6.436022 1.300248 8.886053 5.988505 17 C 6.051429 8.058588 2.302734 7.749850 7.363935 18 C 5.247938 7.370242 1.381593 6.857718 6.549584 19 C 8.214380 10.353475 6.488913 1.157220 9.063306 20 C 5.621247 7.855840 2.467293 5.384142 6.838730 21 C 6.523812 8.771589 3.729671 4.825820 7.696214 22 C 7.239422 9.484539 4.874555 3.504900 8.302511 23 C 7.161420 9.367061 5.086922 2.591465 8.131485 24 C 6.346345 8.512010 4.253891 3.506460 7.319896 25 C 5.523848 7.717486 2.875533 4.827909 6.632537 26 C 4.034185 4.378975 4.429817 11.345658 4.667271 27 C 4.409665 4.486981 5.192894 11.526330 4.793385 28 C 5.493290 5.065070 6.538873 12.842702 5.642481 29 C 6.183178 5.524664 7.208200 13.923977 6.315812 30 C 5.922285 5.433318 6.683943 13.784523 6.220344 31 C 4.914857 4.879261 5.358009 12.559797 5.444273 32 H 2.098004 2.150684 6.344541 9.601194 1.080948 33 H 3.229866 2.145189 6.157199 12.251880 3.146155 34 H 3.230474 5.010916 1.933011 8.156675 4.366453 35 H 5.091317 6.136746 3.316961 10.938494 6.148908 36 H 6.924913 8.953016 3.344976 7.700963 8.222004 37 H 6.892868 9.094209 4.065642 5.629525 8.089871 38 H 8.066747 10.291181 5.831110 3.485881 9.097212 39 H 6.604278 8.657420 4.894091 3.488858 7.457354 40 H 5.119213 7.208137 2.530724 5.641237 6.206051 41 H 4.202015 4.550492 4.944994 10.729435 4.595778 42 H 7.129358 6.249646 8.280943 14.926802 7.140304 43 H 6.715157 6.103040 7.438731 14.689741 6.986903 44 H 3.263696 3.958507 4.077615 10.951278 4.120687 45 H 2.520368 4.181391 2.755504 9.195491 3.746154 46 H 5.635929 6.957625 3.005700 9.656258 6.662364 47 H 6.638057 7.923500 3.472882 10.549258 7.743679 48 H 6.092845 6.951970 4.187340 11.338522 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895157 3.919048 2.562068 1.535127 0.000000 16 C 5.460380 2.976453 2.526698 1.506845 2.481720 17 C 7.236338 4.808034 4.826086 3.916754 4.665902 18 C 6.680742 4.390963 4.277090 3.673235 4.351175 19 C 10.349767 8.951839 8.927781 8.921264 9.276813 20 C 7.383735 5.363048 5.287831 4.937674 5.488928 21 C 8.362285 6.396940 6.525165 6.143798 6.775059 22 C 9.233752 7.471608 7.589846 7.341020 7.892030 23 C 9.233200 7.660990 7.624634 7.539662 7.941789 24 C 8.356062 6.823547 6.599971 6.600224 6.884426 25 C 7.388652 5.631558 5.348173 5.240417 5.573893 26 C 3.311826 2.515273 1.525467 2.537207 2.998824 27 C 3.728490 3.582607 2.535950 3.621160 3.663566 28 C 4.389194 4.717835 3.805916 4.764108 4.653952 29 C 4.697244 5.075126 4.347947 5.118543 5.094459 30 C 4.367909 4.385602 3.844191 4.417132 4.637185 31 C 3.678118 3.103678 2.557356 3.122478 3.617056 32 H 3.130481 4.461633 5.222123 6.633790 7.634834 33 H 1.080397 2.862560 3.591006 4.876492 5.919289 34 H 4.378155 2.658187 1.930825 2.489937 3.085998 35 H 4.917056 2.740300 2.164064 1.091867 2.153751 36 H 8.159772 5.769108 5.885542 4.952577 5.662556 37 H 8.604599 6.548539 6.813251 6.306125 7.047893 38 H 10.066941 8.330094 8.549212 8.270337 8.869590 39 H 8.604221 7.280145 6.942046 7.076630 7.227338 40 H 6.845720 5.148850 4.635765 4.618394 4.802822 41 H 4.015988 3.827846 2.732284 3.865171 3.817039 42 H 5.527473 6.121990 5.430737 6.168617 6.057669 43 H 5.013248 5.061998 4.689609 5.088482 5.348187 44 H 2.726004 1.089814 2.184533 2.816718 4.228149 45 H 3.299221 1.089354 2.176918 2.735599 4.181209 46 H 6.069614 4.220292 2.781829 2.168653 1.091192 47 H 6.848154 4.712035 3.512142 2.171897 1.091935 48 H 5.883317 4.245124 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792679 24 C 5.541633 4.933510 3.763055 2.452704 2.418696 25 C 4.160095 3.753838 2.486975 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295912 6.771168 27 C 4.878296 7.245449 6.566106 10.540948 7.384104 28 C 6.127901 8.532493 7.914707 11.877401 8.761551 29 C 6.575930 8.988851 8.556217 12.919438 9.553523 30 C 5.869398 8.216844 7.963503 12.729703 9.095429 31 C 4.530376 6.859199 6.612006 11.484821 7.766193 32 H 6.772546 7.962689 7.060474 8.854799 7.138061 33 H 5.741494 7.651105 7.229807 11.268240 8.081983 34 H 2.451165 4.201294 3.186765 7.100565 3.790040 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820892 2.742419 2.723919 4.581959 2.158009 38 H 6.859627 5.067074 4.644701 2.672084 3.401621 39 H 6.183639 5.870715 4.631879 2.673226 3.401334 40 H 3.782503 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149261 6.296220 9.786967 6.927980 42 H 7.639254 10.054215 9.631881 13.937845 10.623507 43 H 6.509481 8.771562 8.658745 13.616890 9.865591 44 H 3.391327 5.163540 5.013882 9.865036 6.126715 45 H 2.566222 3.952360 3.545714 8.111477 4.479877 46 H 2.769555 4.794073 4.199596 8.596561 5.102663 47 H 2.685485 4.465477 4.391182 9.443528 5.585734 48 H 3.436835 5.699229 5.407528 10.257505 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075597 9.032095 7.931302 6.723584 27 C 8.708493 9.616670 9.375172 8.161167 7.077493 28 C 10.088622 10.998323 10.734663 9.499884 8.439011 29 C 10.842938 11.851613 11.714369 10.535083 9.393703 30 C 10.318473 11.425879 11.450529 10.366125 9.137309 31 C 8.964456 10.094442 10.178195 9.144792 7.885525 32 H 7.904187 8.342020 8.066673 7.310057 6.814900 33 H 9.087710 10.044239 10.101203 9.207100 8.159306 34 H 5.113535 6.002984 5.845744 4.732432 3.546463 35 H 6.797441 8.066003 8.394747 7.543187 6.170654 36 H 2.929045 4.246081 5.260282 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271290 9.065220 8.692088 7.425253 6.442470 42 H 11.919784 12.917793 12.752300 11.552662 10.432635 43 H 11.041168 12.200675 12.309059 11.271468 10.010184 44 H 7.081492 8.234144 8.545248 7.775808 6.546589 45 H 5.411430 6.506055 6.802128 6.089315 4.906420 46 H 6.455903 7.444822 7.324641 6.170897 4.939764 47 H 6.780474 7.938240 8.093211 7.130902 5.817611 48 H 7.837396 8.942065 8.944581 7.837197 6.554268 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638053 5.628068 6.451546 7.214130 7.222885 33 H 3.154567 3.663369 4.068268 4.068372 3.605794 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036021 4.987791 5.044228 4.092299 36 H 7.308898 8.320943 9.602675 10.028796 9.212818 37 H 8.334118 9.147334 10.513005 11.153243 10.504683 38 H 10.051028 10.637740 12.021075 12.844280 12.372091 39 H 8.156054 8.202219 9.488771 10.616719 10.588995 40 H 5.909377 6.146851 7.486513 8.491054 8.327091 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735553 3.982121 4.913683 4.968188 4.034057 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319652 3.649656 4.729933 5.436233 5.220039 47 H 4.008903 4.725186 5.635941 5.959916 5.408474 48 H 2.672601 3.194835 3.928992 4.239609 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482885 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996793 4.958476 0.000000 35 H 2.825995 7.126517 4.790443 3.490807 0.000000 36 H 7.857974 8.771405 8.579798 5.241499 5.210259 37 H 9.129037 8.364868 9.264286 5.641449 6.806732 38 H 11.025363 9.094064 10.880901 7.025226 8.932640 39 H 9.443134 7.358074 9.480524 5.016893 8.082118 40 H 7.133618 6.456056 7.577552 2.763026 5.631869 41 H 3.363282 5.287740 4.219881 3.180648 4.520112 42 H 3.383830 7.994920 4.832770 6.932983 6.050649 43 H 2.132291 8.009884 4.112029 6.554897 4.560614 44 H 2.795303 5.157568 2.687351 3.642218 2.566848 45 H 4.096927 4.596033 3.788585 2.556640 3.026857 46 H 4.243602 7.405495 6.247106 2.661311 3.059937 47 H 4.431357 8.590075 6.841752 3.892251 2.515895 48 H 3.072640 7.889585 5.747155 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821440 10.108601 7.363625 5.465916 42 H 11.090127 12.235547 13.915610 11.593433 9.509803 43 H 9.718462 11.143412 13.114942 11.547322 9.242514 44 H 6.059226 7.091796 9.038699 8.290342 6.108986 45 H 4.860849 5.513433 7.322388 6.659535 4.598470 46 H 5.801917 6.886820 8.469240 6.397712 4.060269 47 H 5.352701 6.962120 8.866991 7.550192 5.159882 48 H 6.692479 8.111261 9.929691 8.104820 5.718814 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472553 5.967123 4.508139 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490950 6.390436 6.053677 4.763557 4.408176 47 H 4.893991 6.873572 5.987122 4.914537 4.827100 48 H 3.557207 5.135108 4.549714 4.420180 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777501494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 0.000006 -0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2981 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000221 -0.000000075 2 9 0.000000337 0.000000705 0.000000360 3 9 0.000000146 0.000000595 0.000000044 4 8 0.000000010 -0.000000021 -0.000000030 5 7 0.000000135 0.000000131 0.000000249 6 7 0.000000488 -0.000000416 0.000000429 7 7 0.000000476 0.000000002 0.000000686 8 7 -0.000000197 -0.000000069 -0.000000169 9 7 -0.000000411 -0.000001439 -0.000000612 10 6 0.000000382 -0.000000491 0.000000339 11 6 0.000000470 0.000000035 0.000000793 12 6 0.000000117 -0.000000090 0.000000322 13 6 0.000000070 0.000000407 0.000000136 14 6 0.000000006 0.000000355 0.000000014 15 6 -0.000000223 0.000000601 -0.000000172 16 6 -0.000000052 0.000000192 -0.000000111 17 6 -0.000000199 -0.000000141 -0.000000272 18 6 -0.000000127 -0.000000226 -0.000000231 19 6 -0.000000692 -0.000001141 -0.000000911 20 6 -0.000000279 -0.000000504 -0.000000297 21 6 -0.000000243 -0.000000766 -0.000000334 22 6 -0.000000066 -0.000001082 -0.000000514 23 6 -0.000000352 -0.000000992 -0.000000401 24 6 -0.000000407 -0.000000751 -0.000000350 25 6 -0.000000159 -0.000000589 -0.000000428 26 6 0.000000093 0.000000481 0.000000186 27 6 0.000000133 0.000000412 0.000000053 28 6 -0.000000032 0.000000692 0.000000343 29 6 0.000000249 0.000000883 0.000000255 30 6 0.000000343 0.000000897 0.000000385 31 6 0.000000141 0.000000708 0.000000377 32 1 0.000000418 -0.000000557 0.000000461 33 1 0.000000471 0.000000292 0.000000690 34 1 -0.000000059 -0.000000062 -0.000000110 35 1 0.000000040 0.000000564 0.000000070 36 1 -0.000000142 -0.000000190 -0.000000215 37 1 -0.000000217 -0.000000657 -0.000000266 38 1 -0.000000320 -0.000001087 -0.000000477 39 1 -0.000000408 -0.000000794 -0.000000583 40 1 -0.000000294 -0.000000367 -0.000000412 41 1 -0.000000023 0.000000284 0.000000001 42 1 0.000000240 0.000001026 0.000000395 43 1 0.000000330 0.000001074 0.000000504 44 1 0.000000325 0.000000237 0.000000404 45 1 0.000000187 -0.000000003 0.000000294 46 1 -0.000000229 0.000000373 -0.000000319 47 1 -0.000000245 0.000000590 -0.000000321 48 1 -0.000000141 0.000000676 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000109 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -4.41D-11 DEPred=-1.44D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.04513818D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 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-0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.544225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976561 7.927006 6.670883 2 9 0 -1.997741 10.815111 2.821770 3 9 0 2.359727 9.388035 -0.061925 4 8 0 1.085626 8.421217 4.461224 5 7 0 1.126787 11.192973 5.092100 6 7 0 2.133715 10.914622 5.950840 7 7 0 2.715825 12.606096 4.574885 8 7 0 -0.490487 7.381930 6.489619 9 7 0 3.766028 4.254113 11.994229 10 6 0 3.058733 11.785200 5.601460 11 6 0 1.495580 12.200632 4.282507 12 6 0 -0.102794 10.427979 5.112380 13 6 0 -0.055570 9.191718 4.175586 14 6 0 -1.349482 8.336411 4.371340 15 6 0 -1.363224 7.113829 3.443052 16 6 0 -1.475577 7.878467 5.801364 17 6 0 -2.192683 7.231299 8.033129 18 6 0 -0.873242 7.015038 7.765428 19 6 0 2.983999 4.723232 11.281828 20 6 0 0.122006 6.432872 8.683172 21 6 0 -0.114175 6.374086 10.060768 22 6 0 0.817815 5.812361 10.915239 23 6 0 2.013693 5.303882 10.399552 24 6 0 2.264852 5.364943 9.026437 25 6 0 1.323790 5.925837 8.179846 26 6 0 0.065315 9.651160 2.725983 27 6 0 1.174692 9.300930 1.960733 28 6 0 1.276520 9.742010 0.653128 29 6 0 0.310457 10.530619 0.055147 30 6 0 -0.801519 10.887504 0.807253 31 6 0 -0.900499 10.445505 2.113019 32 1 0 4.012380 11.835256 6.107918 33 1 0 0.851187 12.602870 3.514250 34 1 0 0.925573 7.985629 5.320484 35 1 0 -2.207845 8.969394 4.137414 36 1 0 -2.742842 7.006194 8.933914 37 1 0 -1.027372 6.785441 10.475274 38 1 0 0.628367 5.772757 11.981486 39 1 0 3.192749 4.971159 8.628322 40 1 0 1.513394 5.968281 7.114597 41 1 0 1.952433 8.686493 2.392877 42 1 0 0.429435 10.854632 -0.971490 43 1 0 -1.592419 11.502754 0.395423 44 1 0 -0.928557 11.082690 4.834596 45 1 0 -0.245175 10.104463 6.142796 46 1 0 -0.478102 6.499638 3.616346 47 1 0 -2.251525 6.506139 3.627323 48 1 0 -1.372649 7.422601 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650612 4.233874 4.797598 0.000000 5 N 5.476911 3.880703 5.598385 2.842944 0.000000 6 N 5.963156 5.183620 6.207648 3.087801 1.352338 7 N 7.660963 5.338422 5.655327 4.492625 2.188487 8 N 2.551573 5.245156 7.420977 2.771035 4.369517 9 N 9.342947 12.664981 13.178987 9.016401 10.136703 10 C 7.242521 5.851127 6.189421 4.063210 2.083890 11 C 6.630857 4.031962 5.247051 3.805782 1.344183 12 C 4.116107 2.997931 5.823996 2.421454 1.448273 13 C 4.044527 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994221 5.875201 2.438241 3.848551 15 C 3.699055 3.806323 5.596181 2.956823 5.055584 16 C 1.735330 4.215984 7.167044 2.941141 4.273324 17 C 1.718774 6.327714 9.534456 4.992166 5.946712 18 C 2.540406 6.335993 8.794922 4.090509 5.348077 19 C 8.188605 11.554276 12.281321 7.987462 9.144370 20 C 3.985331 7.619277 9.498269 4.765179 6.046813 21 C 4.700652 8.699059 10.847719 6.081543 7.032021 22 C 6.073184 9.922656 11.647363 6.966503 7.934443 23 C 6.759170 10.192548 11.235771 6.770733 7.977282 24 C 6.291677 9.293649 9.939446 5.618946 7.123210 25 C 4.977415 7.977878 8.999265 4.484617 6.108658 26 C 5.271428 2.370688 3.620220 2.358994 3.017021 27 C 6.426981 3.619180 2.345856 2.652222 3.658904 28 C 7.589224 4.071282 1.345339 4.035162 4.672493 29 C 7.832704 3.614266 2.349193 4.946107 5.145484 30 C 6.919358 2.344028 3.605184 4.795351 4.708672 31 C 5.605979 1.357526 4.059273 3.681915 3.680152 32 H 8.027244 6.925390 6.840111 4.788857 3.125870 33 H 6.817602 3.433949 5.039830 4.293943 2.133865 34 H 4.129608 4.774443 5.744029 0.976566 3.221755 35 H 2.845341 2.276342 6.218715 3.354444 4.120133 36 H 2.454348 7.240258 10.612940 6.055115 6.874786 37 H 4.424466 8.703791 11.370070 6.580982 7.283220 38 H 6.770435 10.780639 12.692974 7.986098 8.780136 39 H 7.115404 9.736992 9.783819 5.805822 7.448760 40 H 4.918655 7.365337 7.994589 3.638718 5.615813 41 H 6.570627 4.507643 2.585363 2.258271 3.774910 42 H 8.864405 4.503506 2.589255 5.988863 6.112929 43 H 7.354130 2.554271 4.505625 5.761816 5.435883 44 H 4.186241 2.294825 6.136821 3.358538 2.074345 45 H 3.532798 3.821743 6.767374 2.726175 2.042326 46 H 4.196412 4.643701 5.470447 2.617543 5.175028 47 H 3.436248 4.390963 6.571112 3.936939 5.960283 48 H 4.593225 3.475739 4.882333 3.362087 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433580 6.421726 0.000000 9 N 9.140535 11.220750 7.629017 0.000000 10 C 1.317434 1.358423 5.724909 9.903790 0.000000 11 C 2.200994 1.318668 5.660008 11.303661 2.087023 12 C 2.437582 3.602459 3.365339 10.022188 3.475126 13 C 3.303467 4.415660 2.969719 10.005785 4.296295 14 C 4.612446 5.899014 2.477097 10.046992 5.730594 15 C 5.741394 6.934312 3.180427 10.373516 6.784846 16 C 4.718853 6.436038 1.300248 8.886053 5.988531 17 C 6.051488 8.058620 2.302734 7.749851 7.363994 18 C 5.247978 7.370271 1.381593 6.857718 6.549629 19 C 8.214360 10.353480 6.488914 1.157220 9.063309 20 C 5.621272 7.855866 2.467294 5.384142 6.838768 21 C 6.523878 8.771646 3.729674 4.825820 7.696294 22 C 7.239469 9.484586 4.874558 3.504900 8.302576 23 C 7.161413 9.367074 5.086923 2.591465 8.131500 24 C 6.346292 8.511991 4.253889 3.506461 7.319864 25 C 5.523804 7.717472 2.875531 4.827909 6.632514 26 C 4.034144 4.378960 4.429816 11.345650 4.667231 27 C 4.409612 4.486982 5.192898 11.526336 4.793339 28 C 5.493228 5.065053 6.538877 12.842712 5.642419 29 C 6.183116 5.524621 7.208202 13.923979 6.315741 30 C 5.922232 5.433261 6.683941 13.784513 6.220276 31 C 4.914814 4.879215 5.358005 12.559782 5.444219 32 H 2.098004 2.150684 6.344574 9.601202 1.080948 33 H 3.229866 2.145188 6.157201 12.251861 3.146155 34 H 3.230474 5.010952 1.933017 8.156671 4.366471 35 H 5.091323 6.136735 3.316960 10.938491 6.148906 36 H 6.924980 8.953050 3.344975 7.700966 8.222070 37 H 6.892975 9.094292 4.065648 5.629523 8.089989 38 H 8.066817 10.291246 5.831113 3.485880 9.097301 39 H 6.604181 8.657371 4.894088 3.488859 7.457279 40 H 5.119122 7.208090 2.530719 5.641237 6.205982 41 H 4.201967 4.550518 4.945002 10.729449 4.595747 42 H 7.129293 6.249598 8.280946 14.926807 7.140226 43 H 6.715105 6.102969 7.438727 14.689726 6.986831 44 H 3.263703 3.958502 4.077577 10.951207 4.120690 45 H 2.520382 4.181392 2.755476 9.195413 3.746163 46 H 5.635915 6.957644 3.005709 9.656291 6.662361 47 H 6.638056 7.923504 3.472895 10.549298 7.743678 48 H 6.092821 6.951965 4.187347 11.338546 6.995820 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386895 1.551823 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895168 3.919047 2.562067 1.535127 0.000000 16 C 5.460386 2.976449 2.526698 1.506845 2.481719 17 C 7.236347 4.808032 4.826089 3.916753 4.665898 18 C 6.680751 4.390947 4.277089 3.673236 4.351180 19 C 10.349753 8.951788 8.927767 8.921265 9.276837 20 C 7.383740 5.363019 5.287826 4.937675 5.488941 21 C 8.362311 6.396931 6.525171 6.143801 6.775065 22 C 9.233769 7.471587 7.589847 7.341023 7.892042 23 C 9.233192 7.660945 7.624623 7.539663 7.941811 24 C 8.356033 6.823483 6.599948 6.600224 6.884455 25 C 7.388627 5.631498 5.348150 5.240417 5.573920 26 C 3.311832 2.515273 1.525466 2.537206 2.998827 27 C 3.728522 3.582609 2.535950 3.621157 3.663564 28 C 4.389214 4.717837 3.805916 4.764105 4.653951 29 C 4.697237 5.075127 4.347948 5.118542 5.094464 30 C 4.367879 4.385602 3.844190 4.417132 4.637194 31 C 3.678090 3.103677 2.557356 3.122479 3.617066 32 H 3.130480 4.461634 5.222108 6.633791 7.634821 33 H 1.080397 2.862560 3.591035 4.876497 5.919312 34 H 4.378191 2.658180 1.930824 2.489939 3.085996 35 H 4.917042 2.740305 2.164064 1.091867 2.153751 36 H 8.159779 5.769107 5.885545 4.952576 5.662552 37 H 8.604646 6.548554 6.813269 6.306130 7.047892 38 H 10.066971 8.330084 8.549219 8.270340 8.869597 39 H 8.604171 7.280064 6.942013 7.076629 7.227375 40 H 6.845673 5.148770 4.635728 4.618393 4.802858 41 H 4.016042 3.827849 2.732285 3.865168 3.817030 42 H 5.527465 6.121991 5.430737 6.168615 6.057674 43 H 5.013202 5.061996 4.689608 5.088483 5.348199 44 H 2.725992 1.089814 2.184531 2.816706 4.228142 45 H 3.299217 1.089354 2.176918 2.735609 4.181213 46 H 6.069640 4.220289 2.781830 2.168653 1.091192 47 H 6.848161 4.712034 3.512142 2.171897 1.091935 48 H 5.883325 4.245126 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533344 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753843 2.486977 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295905 6.771166 27 C 4.878296 7.245452 6.566111 10.540954 7.384111 28 C 6.127901 8.532494 7.914712 11.877410 8.761559 29 C 6.575929 8.988849 8.556219 12.919440 9.553526 30 C 5.869396 8.216840 7.963500 12.729694 9.095425 31 C 4.530374 6.859195 6.612002 11.484807 7.766187 32 H 6.772579 7.962767 7.060534 8.854817 7.138116 33 H 5.741490 7.651090 7.229802 11.268223 8.081977 34 H 2.451173 4.201307 3.186775 7.100562 3.790046 35 H 2.120158 4.265888 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742410 2.723920 4.581957 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183639 5.870721 4.631880 2.673226 3.401334 40 H 3.782503 4.021681 2.686133 4.591149 2.147611 41 H 4.901219 7.149267 6.296230 9.786982 6.927993 42 H 7.639253 10.054213 9.631883 13.937850 10.623511 43 H 6.509478 8.771556 8.658740 13.616876 9.865584 44 H 3.391301 5.163510 5.013843 9.864968 6.126666 45 H 2.566227 3.952368 3.545694 8.111403 4.479834 46 H 2.769554 4.794068 4.199602 8.596591 5.102678 47 H 2.685486 4.465472 4.391190 9.443565 5.585752 48 H 3.436835 5.699226 5.407533 10.257527 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075601 9.032090 7.931288 6.723571 27 C 8.708511 9.616686 9.375179 8.161164 7.077489 28 C 10.088639 10.998340 10.734672 9.499885 8.439010 29 C 10.842948 11.851623 11.714372 10.535080 9.393699 30 C 10.318475 11.425879 11.450522 10.366112 9.137297 31 C 8.964456 10.094439 10.178184 9.144774 7.885508 32 H 7.904293 8.342112 8.066704 7.310031 6.814883 33 H 9.087716 10.044240 10.101190 9.207075 8.159283 34 H 5.113555 6.002999 5.845743 4.732415 3.546445 35 H 6.797441 8.066002 8.394744 7.543184 6.170651 36 H 2.929036 4.246077 5.260284 5.270604 4.274727 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065244 8.692103 7.425255 6.442470 42 H 11.919795 12.917804 12.752306 11.552661 10.432633 43 H 11.041165 12.200669 12.309047 11.271453 10.010170 44 H 7.081458 8.234100 8.545185 7.775732 6.546518 45 H 5.411412 6.506020 6.802061 6.089225 4.906336 46 H 6.455911 7.444837 7.324668 6.170933 4.939797 47 H 6.780481 7.938255 8.093244 7.130948 5.817653 48 H 7.837402 8.942076 8.944601 7.837223 6.554291 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638003 5.628003 6.451461 7.214038 7.222805 33 H 3.154608 3.663452 4.068347 4.068416 3.605794 34 H 3.200854 3.616628 4.999225 5.880401 5.636752 35 H 2.761195 4.036014 4.987783 5.044221 4.092294 36 H 7.308899 8.320946 9.602676 10.028794 9.212813 37 H 8.334136 9.147359 10.513029 11.153259 10.504693 38 H 10.051038 10.637761 12.021097 12.844293 12.372093 39 H 8.156031 8.202207 9.488766 10.616710 10.588977 40 H 5.909353 6.146834 7.486502 8.491043 8.327074 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163740 1.083355 44 H 2.735563 3.982137 4.913701 4.968206 4.034071 45 H 3.460708 4.489024 5.708186 6.127790 5.421319 46 H 3.319659 3.649660 4.729940 5.436246 5.220054 47 H 4.008905 4.725182 5.635938 5.959918 5.408481 48 H 2.672603 3.194827 3.928986 4.239614 3.854516 31 32 33 34 35 31 C 0.000000 32 H 6.482824 0.000000 33 H 3.112246 4.160467 0.000000 34 H 4.435466 4.996805 4.958521 0.000000 35 H 2.825992 7.126517 4.790423 3.490810 0.000000 36 H 7.857970 8.771495 8.579778 5.241512 5.210258 37 H 9.129045 8.365018 9.264304 5.641481 6.806735 38 H 11.025363 9.094187 10.880909 7.025246 8.932640 39 H 9.443109 7.357992 9.480488 5.016862 8.082113 40 H 7.133595 6.455984 7.577518 2.762981 5.631865 41 H 3.363282 5.287686 4.219980 3.180650 4.520106 42 H 3.383830 7.994819 4.832812 6.932984 6.050642 43 H 2.132291 8.009802 4.112000 6.554897 4.560609 44 H 2.795313 5.157573 2.687331 3.642207 2.566839 45 H 4.096933 4.596046 3.788575 2.556621 3.026881 46 H 4.243616 7.405483 6.247149 2.661307 3.059937 47 H 4.431364 8.590072 6.841764 3.892253 2.515894 48 H 3.072655 7.889552 5.747182 3.761486 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316757 0.000000 38 H 4.708940 2.456761 0.000000 39 H 6.282197 4.950987 4.296781 0.000000 40 H 4.743704 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821473 10.108632 7.363618 5.465900 42 H 11.090124 12.235563 13.915625 11.593427 9.509794 43 H 9.718454 11.143416 13.114938 11.547302 9.242497 44 H 6.059197 7.091782 9.038663 8.290255 6.108904 45 H 4.860859 5.513447 7.322366 6.659427 4.598365 46 H 5.801911 6.886819 8.469250 6.397758 4.060314 47 H 5.352696 6.962111 8.866999 7.550250 5.159940 48 H 6.692475 8.111261 9.929699 8.104852 5.718843 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472567 5.967142 4.508150 0.000000 45 H 4.571873 7.185466 6.066513 1.770685 0.000000 46 H 3.490947 6.390449 6.053694 4.763550 4.408171 47 H 4.893982 6.873574 5.987133 4.914526 4.827108 48 H 3.557191 5.135112 4.549732 4.420182 4.743276 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302376 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783462689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 -0.000016 0.000021 Rot= 1.000000 0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3429 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000143 -0.000000100 2 9 0.000000124 0.000000751 0.000000450 3 9 -0.000000099 0.000000698 0.000000273 4 8 -0.000000143 0.000000174 -0.000000186 5 7 0.000000665 -0.000000191 0.000000723 6 7 0.000000099 -0.000000421 0.000000159 7 7 0.000000382 -0.000000323 0.000000553 8 7 0.000000040 -0.000000088 -0.000000107 9 7 -0.000000452 -0.000001504 -0.000000689 10 6 0.000000399 -0.000000101 0.000000703 11 6 0.000000371 0.000000235 0.000000299 12 6 0.000000297 0.000000560 0.000000417 13 6 0.000000199 -0.000000196 0.000000182 14 6 -0.000000071 0.000000406 -0.000000138 15 6 -0.000000185 0.000000416 -0.000000318 16 6 -0.000000155 0.000000223 -0.000000047 17 6 -0.000000031 -0.000000112 -0.000000058 18 6 -0.000000260 -0.000000213 -0.000000285 19 6 -0.000000363 -0.000001279 -0.000000549 20 6 -0.000000209 -0.000000502 -0.000000434 21 6 -0.000000219 -0.000000635 -0.000000268 22 6 -0.000000550 -0.000000808 -0.000000352 23 6 -0.000000247 -0.000001052 -0.000000615 24 6 -0.000000268 -0.000000847 -0.000000606 25 6 -0.000000463 -0.000000503 -0.000000419 26 6 0.000000193 0.000000486 0.000000168 27 6 -0.000000071 0.000000511 0.000000225 28 6 0.000000398 0.000000612 -0.000000154 29 6 0.000000174 0.000000842 0.000000488 30 6 0.000000138 0.000000912 0.000000408 31 6 0.000000338 0.000000629 0.000000131 32 1 0.000000396 -0.000000578 0.000000575 33 1 0.000000525 0.000000175 0.000000697 34 1 -0.000000123 0.000000037 -0.000000017 35 1 0.000000104 0.000000506 0.000000108 36 1 -0.000000224 -0.000000190 -0.000000252 37 1 -0.000000160 -0.000000662 -0.000000295 38 1 -0.000000285 -0.000001094 -0.000000439 39 1 -0.000000417 -0.000000874 -0.000000595 40 1 -0.000000292 -0.000000443 -0.000000420 41 1 0.000000029 0.000000280 0.000000047 42 1 0.000000270 0.000001022 0.000000341 43 1 0.000000356 0.000001035 0.000000482 44 1 0.000000332 0.000000230 0.000000443 45 1 0.000000163 -0.000000078 0.000000211 46 1 -0.000000262 0.000000422 -0.000000301 47 1 -0.000000253 0.000000645 -0.000000299 48 1 -0.000000163 0.000000745 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000067 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.14D-11 DEPred=-7.54D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.27244628D-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= 2.84207048D-03 Quartic linear search produced a step of -0.68800. Iteration 1 RMS(Cart)= 0.00003253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 0.00000 1.94701 A28 1.93302 0.00000 -0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 -0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A56 2.09344 -0.00000 -0.00000 0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 -0.00000 0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09962 0.00000 0.00000 -0.00000 0.00000 2.09962 A63 2.10719 0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 0.00000 2.09255 A66 2.10553 -0.00000 -0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 -0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 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3.11652 D10 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 -0.00000 -0.00000 -0.00000 -3.11436 D13 0.03545 -0.00000 -0.00000 0.00000 -0.00000 0.03544 D14 -1.56805 -0.00000 -0.00002 -0.00000 -0.00003 -1.56808 D15 2.57261 -0.00000 -0.00003 -0.00001 -0.00003 2.57258 D16 0.53221 -0.00000 -0.00003 -0.00001 -0.00003 0.53218 D17 1.54114 -0.00000 -0.00002 -0.00001 -0.00003 1.54112 D18 -0.60138 -0.00000 -0.00002 -0.00001 -0.00003 -0.60141 D19 -2.64178 -0.00000 -0.00002 -0.00001 -0.00003 -2.64181 D20 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 -0.00000 0.00000 0.00000 3.13438 D22 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 -0.00000 -0.00000 -3.13553 D24 0.00196 -0.00000 -0.00000 0.00000 0.00000 0.00196 D25 3.13497 -0.00000 -0.00000 -0.00000 -0.00000 3.13497 D26 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D27 -3.12027 0.00000 0.00000 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3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13819 D100 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 -0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.519086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927008 6.670885 2 9 0 -1.997760 10.815098 2.821750 3 9 0 2.359728 9.388042 -0.061924 4 8 0 1.085623 8.421239 4.461226 5 7 0 1.126778 11.192972 5.092116 6 7 0 2.133667 10.914633 5.950905 7 7 0 2.715855 12.606061 4.574927 8 7 0 -0.490483 7.381935 6.489615 9 7 0 3.766037 4.254104 11.994215 10 6 0 3.058710 11.785191 5.601540 11 6 0 1.495618 12.200603 4.282508 12 6 0 -0.102812 10.427995 5.112369 13 6 0 -0.055578 9.191728 4.175581 14 6 0 -1.349485 8.336413 4.371337 15 6 0 -1.363219 7.113830 3.443051 16 6 0 -1.475575 7.878470 5.801362 17 6 0 -2.192675 7.231303 8.033130 18 6 0 -0.873235 7.015044 7.765425 19 6 0 2.984008 4.723227 11.281816 20 6 0 0.122015 6.432877 8.683167 21 6 0 -0.114150 6.374119 10.060767 22 6 0 0.817839 5.812391 10.915236 23 6 0 2.013702 5.303882 10.399543 24 6 0 2.264846 5.364916 9.026423 25 6 0 1.323784 5.925813 8.179835 26 6 0 0.065307 9.651163 2.725976 27 6 0 1.174689 9.300938 1.960731 28 6 0 1.276517 9.742012 0.653123 29 6 0 0.310449 10.530610 0.055136 30 6 0 -0.801532 10.887490 0.807236 31 6 0 -0.900512 10.445497 2.113005 32 1 0 4.012336 11.835250 6.108038 33 1 0 0.851261 12.602826 3.514213 34 1 0 0.925570 7.985649 5.320485 35 1 0 -2.207851 8.969390 4.137412 36 1 0 -2.742833 7.006196 8.933915 37 1 0 -1.027335 6.785498 10.475277 38 1 0 0.628404 5.772808 11.981486 39 1 0 3.192731 4.971109 8.628303 40 1 0 1.513375 5.968237 7.114582 41 1 0 1.952433 8.686509 2.392880 42 1 0 0.429428 10.854620 -0.971502 43 1 0 -1.592435 11.502732 0.395401 44 1 0 -0.928561 11.082714 4.834563 45 1 0 -0.245222 10.104484 6.142782 46 1 0 -0.478091 6.499647 3.616341 47 1 0 -2.251514 6.506132 3.627326 48 1 0 -1.372652 7.422601 2.396451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476896 3.880733 5.598399 2.842924 0.000000 6 N 5.963109 5.183648 6.207713 3.087807 1.352338 7 N 7.660949 5.338478 5.655339 4.492585 2.188486 8 N 2.551573 5.245162 7.420973 2.771033 4.369501 9 N 9.342945 12.664995 13.178981 9.016405 10.136693 10 C 7.242481 5.851171 6.189485 4.063196 2.083890 11 C 6.630860 4.032013 5.247026 3.805736 1.344183 12 C 4.116105 2.997934 5.823995 2.421453 1.448272 13 C 4.044524 2.870585 4.881464 1.406267 2.498595 14 C 2.846559 2.994221 5.875202 2.438242 3.848549 15 C 3.699058 3.806316 5.596180 2.956828 5.055582 16 C 1.735330 4.215988 7.167042 2.941139 4.273312 17 C 1.718774 6.327721 9.534453 4.992162 5.946692 18 C 2.540405 6.335999 8.794917 4.090506 5.348057 19 C 8.188603 11.554290 12.281314 7.987465 9.144358 20 C 3.985330 7.619286 9.498263 4.765177 6.046793 21 C 4.700653 8.699060 10.847705 6.081531 7.031980 22 C 6.073184 9.922660 11.647350 6.966494 7.934407 23 C 6.759169 10.192559 11.235764 6.770735 7.977267 24 C 6.291675 9.293667 9.939447 5.618959 7.123216 25 C 4.977413 7.977896 8.999267 4.484632 6.108664 26 C 5.271428 2.370688 3.620220 2.358994 3.017037 27 C 6.426980 3.619180 2.345856 2.652222 3.658915 28 C 7.589225 4.071283 1.345338 4.035161 4.672511 29 C 7.832707 3.614266 2.349193 4.946106 5.145511 30 C 6.919362 2.344028 3.605184 4.795351 4.708704 31 C 5.605981 1.357526 4.059273 3.681915 3.680181 32 H 8.027190 6.925435 6.840202 4.788852 3.125869 33 H 6.817628 3.434006 5.039748 4.293882 2.133864 34 H 4.129602 4.774444 5.744027 0.976566 3.221732 35 H 2.845340 2.276344 6.218720 3.354444 4.120137 36 H 2.454348 7.240264 10.612938 6.055111 6.874765 37 H 4.424467 8.703785 11.370050 6.580961 7.283162 38 H 6.770436 10.780639 12.692956 7.986085 8.780090 39 H 7.115401 9.737015 9.783826 5.805845 7.448782 40 H 4.918652 7.365361 7.994600 3.638749 5.615842 41 H 6.570625 4.507643 2.585363 2.258270 3.774909 42 H 8.864408 4.503506 2.589255 5.988862 6.112957 43 H 7.354135 2.554271 4.505625 5.761816 5.435918 44 H 4.186269 2.294824 6.136803 3.358537 2.074346 45 H 3.532773 3.821729 6.767380 2.726186 2.042325 46 H 4.196418 4.643693 5.470437 2.617547 5.175018 47 H 3.436251 4.390960 6.571113 3.936941 5.960279 48 H 4.593226 3.475726 4.882339 3.362096 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433546 6.421693 0.000000 9 N 9.140507 11.220691 7.629018 0.000000 10 C 1.317434 1.358422 5.724869 9.903731 0.000000 11 C 2.200994 1.318668 5.659989 11.303630 2.087024 12 C 2.437581 3.602458 3.365350 10.022212 3.475125 13 C 3.303479 4.415653 2.969722 10.005794 4.296301 14 C 4.612440 5.899011 2.477097 10.046993 5.730589 15 C 5.741399 6.934306 3.180425 10.373510 6.784848 16 C 4.718822 6.436020 1.300248 8.886053 5.988501 17 C 6.051431 8.058589 2.302734 7.749849 7.363937 18 C 5.247927 7.370232 1.381593 6.857718 6.549572 19 C 8.214328 10.353422 6.488914 1.157220 9.063247 20 C 5.621222 7.855817 2.467294 5.384142 6.838704 21 C 6.523796 8.771572 3.729671 4.825819 7.696197 22 C 7.239396 9.484511 4.874556 3.504900 8.302482 23 C 7.161375 9.367016 5.086923 2.591465 8.131436 24 C 6.346288 8.511957 4.253892 3.506461 7.319835 25 C 5.523799 7.717444 2.875534 4.827910 6.632487 26 C 4.034184 4.378978 4.429817 11.345656 4.667270 27 C 4.409665 4.486987 5.192895 11.526336 4.793386 28 C 5.493291 5.065078 6.538875 12.842710 5.642484 29 C 6.183179 5.524671 7.208202 13.923980 6.315814 30 C 5.922285 5.433322 6.683943 13.784520 6.220345 31 C 4.914857 4.879264 5.358009 12.559791 5.444273 32 H 2.098004 2.150684 6.344525 9.601120 1.080948 33 H 3.229866 2.145189 6.157191 12.251837 3.146155 34 H 3.230461 5.010907 1.933014 8.156676 4.366441 35 H 5.091317 6.136749 3.316960 10.938492 6.148909 36 H 6.924917 8.953019 3.344976 7.700963 8.222008 37 H 6.892868 9.094205 4.065642 5.629524 8.089871 38 H 8.066727 10.291158 5.831110 3.485880 9.097190 39 H 6.604207 8.657354 4.894092 3.488859 7.457277 40 H 5.119154 7.208087 2.530726 5.641237 6.205991 41 H 4.202015 4.550498 4.944996 10.729446 4.595779 42 H 7.129359 6.249654 8.280945 14.926808 7.140306 43 H 6.715157 6.103043 7.438731 14.689735 6.986903 44 H 3.263697 3.958506 4.077607 10.951246 4.120687 45 H 2.520371 4.181392 2.755489 9.195456 3.746156 46 H 5.635918 6.957620 3.005710 9.656286 6.662354 47 H 6.638050 7.923499 3.472889 10.549283 7.743673 48 H 6.092841 6.951972 4.187346 11.338544 6.995839 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386882 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976453 2.526699 1.506845 2.481720 17 C 7.236339 4.808036 4.826089 3.916754 4.665900 18 C 6.680733 4.390956 4.277090 3.673236 4.351180 19 C 10.349722 8.951811 8.927774 8.921266 9.276832 20 C 7.383715 5.363033 5.287829 4.937676 5.488938 21 C 8.362269 6.396928 6.525164 6.143799 6.775066 22 C 9.233727 7.471591 7.589844 7.341021 7.892041 23 C 9.233162 7.660965 7.624629 7.539664 7.941807 24 C 8.356019 6.823518 6.599964 6.600227 6.884446 25 C 7.388617 5.631533 5.348167 5.240420 5.573912 26 C 3.311831 2.515274 1.525467 2.537207 2.998824 27 C 3.728499 3.582609 2.535950 3.621158 3.663563 28 C 4.389204 4.717837 3.805916 4.764106 4.653949 29 C 4.697252 5.075127 4.347948 5.118542 5.094460 30 C 4.367915 4.385602 3.844191 4.417133 4.637189 31 C 3.678122 3.103678 2.557356 3.122480 3.617061 32 H 3.130481 4.461633 5.222118 6.633785 7.634825 33 H 1.080397 2.862560 3.591010 4.876497 5.919296 34 H 4.378149 2.658183 1.930824 2.489937 3.085998 35 H 4.917059 2.740302 2.164063 1.091867 2.153751 36 H 8.159774 5.769110 5.885544 4.952576 5.662554 37 H 8.604593 6.548535 6.813253 6.306123 7.047895 38 H 10.066919 8.330079 8.549211 8.270337 8.869599 39 H 8.604168 7.280111 6.942037 7.076635 7.227364 40 H 6.845681 5.148822 4.635756 4.618400 4.802845 41 H 4.015997 3.827848 2.732284 3.865167 3.817031 42 H 5.527482 6.121991 5.430737 6.168616 6.057670 43 H 5.013252 5.061998 4.689609 5.088484 5.348193 44 H 2.726002 1.089814 2.184533 2.816722 4.228153 45 H 3.299220 1.089354 2.176917 2.735596 4.181206 46 H 6.069613 4.220290 2.781828 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245126 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027597 2.501118 3.716852 1.398931 22 C 5.973285 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541635 4.933511 3.763056 2.452704 2.418696 25 C 4.160097 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295910 6.771168 27 C 4.878295 7.245451 6.566108 10.540953 7.384108 28 C 6.127901 8.532493 7.914709 11.877408 8.761556 29 C 6.575930 8.988851 8.556218 12.919441 9.553526 30 C 5.869398 8.216843 7.963503 12.729700 9.095428 31 C 4.530377 6.859199 6.612005 11.484815 7.766191 32 H 6.772542 7.962692 7.060461 8.854733 7.138033 33 H 5.741495 7.651105 7.229799 11.268200 8.081965 34 H 2.451169 4.201301 3.186770 7.100565 3.790044 35 H 2.120157 4.265887 4.331645 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820890 2.742416 2.723919 4.581958 2.158009 38 H 6.859626 5.067072 4.644700 2.672083 3.401621 39 H 6.183642 5.870717 4.631880 2.673226 3.401334 40 H 3.782507 4.021676 2.686133 4.591149 2.147611 41 H 4.901216 7.149263 6.296224 9.786978 6.927987 42 H 7.639254 10.054215 9.631883 13.937850 10.623510 43 H 6.509482 8.771561 8.658744 13.616885 9.865589 44 H 3.391328 5.163543 5.013876 9.865006 6.126700 45 H 2.566218 3.952361 3.545703 8.111443 4.479857 46 H 2.769557 4.794074 4.199604 8.596587 5.102678 47 H 2.685484 4.465472 4.391185 9.443551 5.585744 48 H 3.436835 5.699226 5.407533 10.257525 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035570 9.075597 9.032094 7.931300 6.723583 27 C 8.708500 9.616677 9.375177 8.161172 7.077496 28 C 10.088628 10.998330 10.734670 9.499890 8.439016 29 C 10.842941 11.851616 11.714372 10.535087 9.393707 30 C 10.318471 11.425877 11.450527 10.366124 9.137309 31 C 8.964453 10.094438 10.178191 9.144788 7.885522 32 H 7.904170 8.341989 8.066617 7.309987 6.814843 33 H 9.087694 10.044216 10.101169 9.207063 8.159277 34 H 5.113543 6.002991 5.845745 4.732428 3.546460 35 H 6.797437 8.066000 8.394745 7.543188 6.170655 36 H 2.929042 4.246079 5.260282 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271300 9.065231 8.692098 7.425259 6.442475 42 H 11.919787 12.917797 12.752305 11.552667 10.432640 43 H 11.041164 12.200669 12.309055 11.271466 10.010183 44 H 7.081479 8.234125 8.545222 7.775780 6.546566 45 H 5.411415 6.506034 6.802097 6.089280 4.906389 46 H 6.455915 7.444839 7.324665 6.170925 4.939789 47 H 6.780480 7.938252 8.093231 7.130928 5.817633 48 H 7.837403 8.942077 8.944599 7.837219 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638051 5.628067 6.451546 7.214130 7.222885 33 H 3.154576 3.663383 4.068283 4.068386 3.605804 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092299 36 H 7.308899 8.320944 9.602675 10.028796 9.212817 37 H 8.334121 9.147341 10.513011 11.153245 10.504681 38 H 10.051029 10.637747 12.021083 12.844283 12.372087 39 H 8.156051 8.202222 9.488777 10.616723 10.588994 40 H 5.909375 6.146852 7.486517 8.491058 8.327092 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034056 45 H 3.460707 4.489030 5.708190 6.127789 5.421313 46 H 3.319651 3.649652 4.729930 5.436234 5.220043 47 H 4.008904 4.725182 5.635939 5.959918 5.408480 48 H 2.672602 3.194831 3.928989 4.239611 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482884 0.000000 33 H 3.112260 4.160468 0.000000 34 H 4.435466 4.996778 4.958474 0.000000 35 H 2.825996 7.126517 4.790449 3.490807 0.000000 36 H 7.857974 8.771410 8.579799 5.241506 5.210257 37 H 9.129035 8.364870 9.264278 5.641461 6.806727 38 H 11.025359 9.094041 10.880879 7.025234 8.932636 39 H 9.443129 7.357983 9.480480 5.016885 8.082119 40 H 7.133617 6.455988 7.577521 2.763015 5.631873 41 H 3.363282 5.287737 4.219894 3.180648 4.520108 42 H 3.383830 7.994921 4.832785 6.932983 6.050647 43 H 2.132291 8.009884 4.112037 6.554897 4.560614 44 H 2.795302 5.157569 2.687347 3.642216 2.566854 45 H 4.096926 4.596037 3.788583 2.556636 3.026857 46 H 4.243606 7.405481 6.247111 2.661310 3.059937 47 H 4.431362 8.590066 6.841760 3.892251 2.515896 48 H 3.072647 7.889578 5.747165 3.761492 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821451 10.108614 7.363630 5.465917 42 H 11.090126 12.235549 13.915614 11.593438 9.509808 43 H 9.718461 11.143408 13.114935 11.547320 9.242515 44 H 6.059230 7.091789 9.038681 8.290310 6.108962 45 H 4.860851 5.513427 7.322370 6.659495 4.598434 46 H 5.801917 6.886827 8.469255 6.397745 4.060299 47 H 5.352695 6.962118 8.866999 7.550224 5.159910 48 H 6.692476 8.111262 9.929700 8.104846 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967123 4.508137 0.000000 45 H 4.571882 7.185464 6.066504 1.770685 0.000000 46 H 3.490941 6.390436 6.053683 4.763559 4.408172 47 H 4.893983 6.873573 5.987131 4.914542 4.827097 48 H 3.557199 5.135109 4.549722 4.420185 4.743268 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782310354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000020 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000009 0.000007 -0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000164 -0.000000090 2 9 0.000000306 0.000000678 0.000000370 3 9 0.000000104 0.000000644 0.000000107 4 8 -0.000000112 -0.000000157 0.000000033 5 7 0.000000288 0.000000204 0.000000209 6 7 0.000000500 -0.000000451 0.000000366 7 7 0.000000353 -0.000000142 0.000000512 8 7 -0.000000196 -0.000000068 -0.000000218 9 7 -0.000000546 -0.000001466 -0.000000802 10 6 0.000000367 -0.000000448 0.000000559 11 6 0.000000384 0.000000188 0.000000784 12 6 0.000000207 -0.000000073 0.000000335 13 6 0.000000106 0.000000322 0.000000139 14 6 -0.000000084 0.000000303 -0.000000088 15 6 -0.000000206 0.000000588 -0.000000174 16 6 0.000000002 0.000000180 -0.000000091 17 6 -0.000000216 0.000000050 -0.000000133 18 6 -0.000000127 -0.000000284 -0.000000312 19 6 -0.000000281 -0.000001312 -0.000000456 20 6 -0.000000219 -0.000000490 -0.000000276 21 6 -0.000000291 -0.000000763 -0.000000373 22 6 -0.000000299 -0.000000924 -0.000000453 23 6 -0.000000430 -0.000000982 -0.000000550 24 6 -0.000000393 -0.000000797 -0.000000579 25 6 -0.000000233 -0.000000462 -0.000000418 26 6 0.000000177 0.000000522 0.000000237 27 6 0.000000139 0.000000429 0.000000063 28 6 0.000000063 0.000000655 0.000000281 29 6 0.000000207 0.000000896 0.000000278 30 6 0.000000302 0.000000858 0.000000368 31 6 0.000000157 0.000000703 0.000000383 32 1 0.000000422 -0.000000521 0.000000517 33 1 0.000000500 0.000000247 0.000000707 34 1 -0.000000009 0.000000028 -0.000000089 35 1 0.000000034 0.000000572 0.000000037 36 1 -0.000000140 -0.000000198 -0.000000218 37 1 -0.000000177 -0.000000645 -0.000000269 38 1 -0.000000295 -0.000001101 -0.000000434 39 1 -0.000000396 -0.000000870 -0.000000586 40 1 -0.000000308 -0.000000405 -0.000000429 41 1 0.000000002 0.000000326 0.000000018 42 1 0.000000235 0.000001023 0.000000388 43 1 0.000000317 0.000001044 0.000000493 44 1 0.000000233 0.000000167 0.000000349 45 1 0.000000265 0.000000100 0.000000319 46 1 -0.000000262 0.000000388 -0.000000314 47 1 -0.000000263 0.000000596 -0.000000324 48 1 -0.000000131 0.000000686 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000051 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -2.73D-12 DEPred=-2.52D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.20816233D-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= 2.84207049D-03 Quartic linear search produced a step of -0.41482. Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 A1 1.56213 0.00000 -0.00000 0.00000 0.00000 1.56213 A2 1.86514 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.756343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927015 6.670889 2 9 0 -1.997753 10.815098 2.821754 3 9 0 2.359733 9.388036 -0.061921 4 8 0 1.085626 8.421235 4.461230 5 7 0 1.126779 11.192982 5.092105 6 7 0 2.133686 10.914643 5.950873 7 7 0 2.715834 12.606090 4.574901 8 7 0 -0.490483 7.381937 6.489621 9 7 0 3.766026 4.254081 11.994214 10 6 0 3.058715 11.785213 5.601500 11 6 0 1.495595 12.200624 4.282501 12 6 0 -0.102805 10.427994 5.112371 13 6 0 -0.055573 9.191727 4.175585 14 6 0 -1.349481 8.336415 4.371342 15 6 0 -1.363218 7.113830 3.443057 16 6 0 -1.475573 7.878474 5.801368 17 6 0 -2.192676 7.231309 8.033134 18 6 0 -0.873236 7.015046 7.765430 19 6 0 2.984000 4.723209 11.281817 20 6 0 0.122012 6.432875 8.683172 21 6 0 -0.114159 6.374102 10.060770 22 6 0 0.817829 5.812370 10.915238 23 6 0 2.013695 5.303869 10.399545 24 6 0 2.264845 5.364918 9.026427 25 6 0 1.323785 5.925820 8.179840 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174694 9.300934 1.960735 28 6 0 1.276522 9.742007 0.653127 29 6 0 0.310455 10.530605 0.055139 30 6 0 -0.801526 10.887487 0.807239 31 6 0 -0.900506 10.445495 2.113008 32 1 0 4.012349 11.835275 6.107981 33 1 0 0.851221 12.602850 3.514221 34 1 0 0.925573 7.985648 5.320490 35 1 0 -2.207846 8.969393 4.137415 36 1 0 -2.742834 7.006202 8.933920 37 1 0 -1.027347 6.785473 10.475280 38 1 0 0.628388 5.772775 11.981486 39 1 0 3.192734 4.971118 8.628308 40 1 0 1.513381 5.968254 7.114588 41 1 0 1.952438 8.686505 2.392884 42 1 0 0.429433 10.854613 -0.971500 43 1 0 -1.592429 11.502729 0.395403 44 1 0 -0.928562 11.082707 4.834572 45 1 0 -0.245202 10.104485 6.142787 46 1 0 -0.478092 6.499646 3.616349 47 1 0 -2.251515 6.506135 3.627332 48 1 0 -1.372649 7.422600 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476902 3.880720 5.598391 2.842934 0.000000 6 N 5.963129 5.183637 6.207683 3.087807 1.352338 7 N 7.660954 5.338453 5.655334 4.492606 2.188486 8 N 2.551573 5.245160 7.420974 2.771034 4.369513 9 N 9.342946 12.664996 13.178981 9.016406 10.136720 10 C 7.242498 5.851152 6.189456 4.063206 2.083890 11 C 6.630857 4.031990 5.247037 3.805759 1.344183 12 C 4.116105 2.997934 5.823994 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699058 3.806315 5.596181 2.956826 5.055583 16 C 1.735330 4.215985 7.167043 2.941139 4.273319 17 C 1.718774 6.327719 9.534454 4.992163 5.946704 18 C 2.540405 6.335998 8.794919 4.090507 5.348072 19 C 8.188604 11.554291 12.281315 7.987466 9.144384 20 C 3.985330 7.619285 9.498264 4.765178 6.046812 21 C 4.700653 8.699065 10.847710 6.081536 7.032010 22 C 6.073184 9.922665 11.647355 6.966499 7.934438 23 C 6.759169 10.192560 11.235765 6.770736 7.977292 24 C 6.291675 9.293663 9.939444 5.618955 7.123230 25 C 4.977413 7.977890 8.999263 4.484626 6.108675 26 C 5.271428 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658910 28 C 7.589225 4.071283 1.345338 4.035162 4.672502 29 C 7.832706 3.614266 2.349193 4.946107 5.145499 30 C 6.919360 2.344028 3.605184 4.795351 4.708690 31 C 5.605980 1.357526 4.059273 3.681915 3.680168 32 H 8.027213 6.925415 6.840161 4.788858 3.125870 33 H 6.817614 3.433980 5.039785 4.293911 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221744 35 H 2.845340 2.276341 6.218719 3.354444 4.120134 36 H 2.454348 7.240263 10.612939 6.055112 6.874778 37 H 4.424468 8.703793 11.370059 6.580970 7.283197 38 H 6.770436 10.780647 12.692963 7.986092 8.780126 39 H 7.115402 9.737008 9.783820 5.805838 7.448791 40 H 4.918652 7.365350 7.994592 3.638736 5.615842 41 H 6.570626 4.507643 2.585363 2.258270 3.774908 42 H 8.864407 4.503506 2.589255 5.988862 6.112944 43 H 7.354132 2.554271 4.505625 5.761816 5.435903 44 H 4.186255 2.294825 6.136810 3.358537 2.074345 45 H 3.532783 3.821736 6.767377 2.726182 2.042325 46 H 4.196417 4.643692 5.470440 2.617545 5.175024 47 H 3.436251 4.390958 6.571114 3.936940 5.960281 48 H 4.593226 3.475726 4.882339 3.362094 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421713 0.000000 9 N 9.140546 11.220747 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903789 0.000000 11 C 2.200994 1.318668 5.660002 11.303669 2.087024 12 C 2.437582 3.602458 3.365349 10.022217 3.475126 13 C 3.303474 4.415657 2.969722 10.005795 4.296300 14 C 4.612443 5.899013 2.477097 10.046992 5.730592 15 C 5.741399 6.934310 3.180424 10.373505 6.784850 16 C 4.718838 6.436029 1.300248 8.886053 5.988516 17 C 6.051460 8.058606 2.302734 7.749850 7.363966 18 C 5.247957 7.370256 1.381593 6.857718 6.549605 19 C 8.214368 10.353475 6.488914 1.157220 9.063304 20 C 5.621257 7.855851 2.467293 5.384142 6.838746 21 C 6.523846 8.771619 3.729673 4.825820 7.696255 22 C 7.239447 9.484563 4.874557 3.504900 8.302544 23 C 7.161414 9.367065 5.086923 2.591465 8.131489 24 C 6.346312 8.511994 4.253891 3.506461 7.319873 25 C 5.523819 7.717473 2.875532 4.827909 6.632518 26 C 4.034166 4.378971 4.429817 11.345657 4.667253 27 C 4.409641 4.486985 5.192896 11.526337 4.793365 28 C 5.493262 5.065067 6.538876 12.842711 5.642455 29 C 6.183150 5.524648 7.208201 13.923981 6.315782 30 C 5.922261 5.433295 6.683942 13.784521 6.220314 31 C 4.914838 4.879242 5.358008 12.559792 5.444249 32 H 2.098004 2.150684 6.344554 9.601194 1.080948 33 H 3.229866 2.145189 6.157199 12.251870 3.146155 34 H 3.230469 5.010931 1.933015 8.156676 4.366458 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924949 8.953036 3.344976 7.700964 8.222040 37 H 6.892926 9.094254 4.065645 5.629524 8.089934 38 H 8.066785 10.291217 5.831112 3.485881 9.097259 39 H 6.604221 8.657387 4.894090 3.488859 7.457307 40 H 5.119158 7.208105 2.530722 5.641237 6.206006 41 H 4.201992 4.550508 4.944998 10.729447 4.595765 42 H 7.129329 6.249629 8.280945 14.926809 7.140270 43 H 6.715134 6.103010 7.438729 14.689736 6.986872 44 H 3.263700 3.958503 4.077597 10.951245 4.120688 45 H 2.520376 4.181392 2.755489 9.195454 3.746159 46 H 5.635919 6.957633 3.005708 9.656279 6.662360 47 H 6.638054 7.923502 3.472889 10.549278 7.743677 48 H 6.092834 6.951970 4.187345 11.338538 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481720 17 C 7.236345 4.808036 4.826089 3.916754 4.665899 18 C 6.680747 4.390957 4.277090 3.673236 4.351178 19 C 10.349759 8.951815 8.927776 8.921265 9.276827 20 C 7.383737 5.363035 5.287830 4.937675 5.488935 21 C 8.362300 6.396938 6.525170 6.143800 6.775062 22 C 9.233762 7.471601 7.589849 7.341022 7.892037 23 C 9.233195 7.660968 7.624630 7.539663 7.941802 24 C 8.356043 6.823514 6.599960 6.600225 6.884443 25 C 7.388635 5.631527 5.348162 5.240417 5.573909 26 C 3.311832 2.515273 1.525467 2.537206 2.998824 27 C 3.728509 3.582608 2.535950 3.621158 3.663564 28 C 4.389208 4.717837 3.805916 4.764106 4.653950 29 C 4.697246 5.075127 4.347947 5.118542 5.094460 30 C 4.367899 4.385602 3.844190 4.417132 4.637189 31 C 3.678108 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222115 6.633789 7.634827 33 H 1.080397 2.862559 3.591022 4.876496 5.919303 34 H 4.378170 2.658182 1.930824 2.489938 3.085998 35 H 4.917050 2.740302 2.164063 1.091867 2.153751 36 H 8.159779 5.769111 5.885545 4.952576 5.662552 37 H 8.604627 6.548551 6.813263 6.306127 7.047892 38 H 10.066959 8.330093 8.549218 8.270339 8.869594 39 H 8.604190 7.280102 6.942030 7.076631 7.227360 40 H 6.845690 5.148807 4.635745 4.618394 4.802844 41 H 4.016017 3.827848 2.732284 3.865169 3.817033 42 H 5.527474 6.121991 5.430737 6.168616 6.057670 43 H 5.013230 5.061998 4.689608 5.088482 5.348192 44 H 2.725996 1.089814 2.184532 2.816714 4.228147 45 H 3.299218 1.089354 2.176918 2.735602 4.181210 46 H 6.069626 4.220290 2.781828 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883324 4.245126 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764203 10.295911 6.771168 27 C 4.878296 7.245451 6.566109 10.540955 7.384109 28 C 6.127901 8.532494 7.914710 11.877410 8.761557 29 C 6.575929 8.988850 8.556218 12.919442 9.553526 30 C 5.869397 8.216842 7.963502 12.729701 9.095428 31 C 4.530375 6.859198 6.612004 11.484816 7.766191 32 H 6.772561 7.962729 7.060502 8.854804 7.138085 33 H 5.741493 7.651100 7.229805 11.268231 8.081979 34 H 2.451170 4.201303 3.186772 7.100566 3.790045 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820893 2.742414 2.723919 4.581958 2.158009 38 H 6.859627 5.067071 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296226 9.786979 6.927989 42 H 7.639253 10.054214 9.631883 13.937851 10.623510 43 H 6.509480 8.771560 8.658743 13.616886 9.865588 44 H 3.391316 5.163531 5.013866 9.865004 6.126693 45 H 2.566224 3.952367 3.545705 8.111442 4.479857 46 H 2.769556 4.794071 4.199601 8.596580 5.102673 47 H 2.685484 4.465471 4.391184 9.443546 5.585742 48 H 3.436835 5.699225 5.407531 10.257520 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075602 9.032095 7.931296 6.723578 27 C 8.708505 9.616681 9.375178 8.161168 7.077492 28 C 10.088633 10.998335 10.734671 9.499887 8.439012 29 C 10.842946 11.851621 11.714373 10.535083 9.393703 30 C 10.318476 11.425881 11.450528 10.366120 9.137304 31 C 8.964458 10.094443 10.178191 9.144784 7.885517 32 H 7.904241 8.342066 8.066684 7.310035 6.814883 33 H 9.087715 10.044241 10.101195 9.207084 8.159291 34 H 5.113548 6.002995 5.845746 4.732424 3.546455 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929040 4.246078 5.260283 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271306 9.065236 8.692099 7.425256 6.442472 42 H 11.919792 12.917802 12.752306 11.552663 10.432635 43 H 11.041168 12.200674 12.309055 11.271462 10.010178 44 H 7.081480 8.234126 8.545219 7.775770 6.546554 45 H 5.411424 6.506041 6.802096 6.089270 4.906377 46 H 6.455909 7.444832 7.324659 6.170920 4.939786 47 H 6.780475 7.938245 8.093227 7.130926 5.817633 48 H 7.837400 8.942073 8.944594 7.837214 6.554283 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638030 5.628039 6.451508 7.214089 7.222850 33 H 3.154591 3.663414 4.068312 4.068400 3.605800 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036017 4.987787 5.044224 4.092296 36 H 7.308900 8.320945 9.602676 10.028795 9.212816 37 H 8.334130 9.147350 10.513020 11.153253 10.504690 38 H 10.051037 10.637755 12.021090 12.844290 12.372095 39 H 8.156044 8.202215 9.488770 10.616716 10.588987 40 H 5.909365 6.146843 7.486508 8.491049 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968195 4.034063 45 H 3.460707 4.489027 5.708188 6.127789 5.421316 46 H 3.319653 3.649654 4.729933 5.436236 5.220044 47 H 4.008904 4.725183 5.635939 5.959917 5.408478 48 H 2.672602 3.194831 3.928989 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482858 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996795 4.958497 0.000000 35 H 2.825993 7.126517 4.790435 3.490808 0.000000 36 H 7.857973 8.771452 8.579792 5.241507 5.210258 37 H 9.129044 8.364947 9.264298 5.641469 6.806733 38 H 11.025366 9.094128 10.880908 7.025240 8.932640 39 H 9.443122 7.358021 9.480501 5.016878 8.082116 40 H 7.133607 6.456008 7.577530 2.763003 5.631868 41 H 3.363282 5.287715 4.219933 3.180649 4.520108 42 H 3.383830 7.994875 4.832797 6.932983 6.050645 43 H 2.132291 8.009848 4.112021 6.554897 4.560611 44 H 2.795307 5.157570 2.687338 3.642212 2.566845 45 H 4.096930 4.596041 3.788579 2.556630 3.026867 46 H 4.243606 7.405486 6.247128 2.661311 3.059937 47 H 4.431361 8.590072 6.841761 3.892252 2.515896 48 H 3.072646 7.889570 5.747172 3.761492 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471003 0.000000 41 H 8.225214 8.821460 10.108621 7.363623 5.465908 42 H 11.090125 12.235557 13.915621 11.593432 9.509799 43 H 9.718459 11.143416 13.114942 11.547313 9.242505 44 H 6.059218 7.091795 9.038686 8.290297 6.108943 45 H 4.860858 5.513445 7.322382 6.659480 4.598414 46 H 5.801914 6.886821 8.469248 6.397741 4.060298 47 H 5.352694 6.962111 8.866992 7.550223 5.159913 48 H 6.692475 8.111260 9.929696 8.104841 5.718833 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967131 4.508144 0.000000 45 H 4.571877 7.185465 6.066509 1.770685 0.000000 46 H 3.490945 6.390438 6.053683 4.763554 4.408173 47 H 4.893985 6.873572 5.987128 4.914534 4.827102 48 H 3.557200 5.135109 4.549722 4.420182 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778468841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000013 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2449 1408. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000178 -0.000000116 2 9 0.000000226 0.000000724 0.000000386 3 9 0.000000056 0.000000650 0.000000140 4 8 -0.000000089 0.000000061 -0.000000012 5 7 0.000000401 -0.000000277 0.000000551 6 7 -0.000000026 -0.000000054 0.000000249 7 7 0.000000760 -0.000000093 0.000000561 8 7 -0.000000138 -0.000000095 -0.000000153 9 7 -0.000000462 -0.000001438 -0.000000676 10 6 0.000000381 -0.000000376 0.000000602 11 6 0.000000312 -0.000000117 0.000000633 12 6 0.000000361 0.000000254 0.000000368 13 6 0.000000106 0.000000207 0.000000106 14 6 -0.000000072 0.000000474 -0.000000054 15 6 -0.000000196 0.000000487 -0.000000222 16 6 -0.000000122 0.000000160 -0.000000130 17 6 -0.000000084 -0.000000127 -0.000000182 18 6 -0.000000170 -0.000000227 -0.000000206 19 6 -0.000000404 -0.000001298 -0.000000630 20 6 -0.000000241 -0.000000491 -0.000000344 21 6 -0.000000239 -0.000000696 -0.000000357 22 6 -0.000000330 -0.000000872 -0.000000393 23 6 -0.000000357 -0.000000985 -0.000000556 24 6 -0.000000354 -0.000000851 -0.000000565 25 6 -0.000000335 -0.000000544 -0.000000419 26 6 0.000000198 0.000000479 0.000000173 27 6 -0.000000011 0.000000490 0.000000185 28 6 0.000000183 0.000000650 0.000000147 29 6 0.000000202 0.000000866 0.000000335 30 6 0.000000211 0.000000904 0.000000410 31 6 0.000000304 0.000000644 0.000000296 32 1 0.000000407 -0.000000523 0.000000531 33 1 0.000000480 0.000000247 0.000000551 34 1 -0.000000051 -0.000000031 -0.000000091 35 1 0.000000068 0.000000498 0.000000098 36 1 -0.000000164 -0.000000171 -0.000000228 37 1 -0.000000158 -0.000000616 -0.000000270 38 1 -0.000000269 -0.000001046 -0.000000434 39 1 -0.000000419 -0.000000880 -0.000000585 40 1 -0.000000314 -0.000000451 -0.000000409 41 1 0.000000006 0.000000296 0.000000014 42 1 0.000000251 0.000001028 0.000000360 43 1 0.000000334 0.000001051 0.000000485 44 1 0.000000283 0.000000192 0.000000411 45 1 0.000000199 0.000000002 0.000000226 46 1 -0.000000257 0.000000392 -0.000000314 47 1 -0.000000251 0.000000617 -0.000000317 48 1 -0.000000150 0.000000706 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000085 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.18D-12 DEPred=-2.76D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.36102330D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 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-3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.552800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927014 6.670891 2 9 0 -1.997765 10.815088 2.821738 3 9 0 2.359744 9.388043 -0.061910 4 8 0 1.085619 8.421246 4.461235 5 7 0 1.126769 11.192979 5.092117 6 7 0 2.133644 10.914655 5.950927 7 7 0 2.715854 12.606060 4.574929 8 7 0 -0.490485 7.381936 6.489616 9 7 0 3.766045 4.254090 11.994196 10 6 0 3.058692 11.785208 5.601562 11 6 0 1.495621 12.200596 4.282498 12 6 0 -0.102822 10.428003 5.112365 13 6 0 -0.055582 9.191731 4.175584 14 6 0 -1.349488 8.336415 4.371339 15 6 0 -1.363221 7.113831 3.443053 16 6 0 -1.475578 7.878473 5.801365 17 6 0 -2.192673 7.231310 8.033135 18 6 0 -0.873235 7.015048 7.765427 19 6 0 2.984015 4.723215 11.281801 20 6 0 0.122017 6.432877 8.683166 21 6 0 -0.114136 6.374134 10.060768 22 6 0 0.817856 5.812403 10.915233 23 6 0 2.013707 5.303873 10.399532 24 6 0 2.264837 5.364891 9.026409 25 6 0 1.323774 5.925793 8.179825 26 6 0 0.065307 9.651162 2.725977 27 6 0 1.174694 9.300939 1.960739 28 6 0 1.276528 9.742010 0.653131 29 6 0 0.310460 10.530602 0.055137 30 6 0 -0.801527 10.887480 0.807230 31 6 0 -0.900512 10.445490 2.112999 32 1 0 4.012309 11.835276 6.108076 33 1 0 0.851277 12.602805 3.514184 34 1 0 0.925564 7.985657 5.320494 35 1 0 -2.207855 8.969391 4.137413 36 1 0 -2.742829 7.006204 8.933922 37 1 0 -1.027311 6.785530 10.475283 38 1 0 0.628432 5.772833 11.981485 39 1 0 3.192713 4.971068 8.628283 40 1 0 1.513354 5.968204 7.114570 41 1 0 1.952439 8.686514 2.392894 42 1 0 0.429443 10.854610 -0.971502 43 1 0 -1.592430 11.502718 0.395389 44 1 0 -0.928570 11.082720 4.834551 45 1 0 -0.245237 10.104498 6.142780 46 1 0 -0.478093 6.499649 3.616345 47 1 0 -2.251516 6.506134 3.627328 48 1 0 -1.372654 7.422602 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910701 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650604 4.233874 4.797597 0.000000 5 N 5.476892 3.880739 5.598394 2.842922 0.000000 6 N 5.963095 5.183654 6.207727 3.087819 1.352337 7 N 7.660945 5.338488 5.655327 4.492578 2.188486 8 N 2.551573 5.245164 7.420968 2.771028 4.369503 9 N 9.342946 12.664999 13.178955 9.016395 10.136699 10 C 7.242470 5.851180 6.189495 4.063202 2.083890 11 C 6.630860 4.032022 5.247004 3.805724 1.344183 12 C 4.116103 2.997935 5.823991 2.421453 1.448272 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994219 5.875205 2.438242 3.848549 15 C 3.699061 3.806308 5.596185 2.956831 5.055582 16 C 1.735330 4.215989 7.167042 2.941136 4.273312 17 C 1.718774 6.327726 9.534451 4.992156 5.946689 18 C 2.540405 6.336003 8.794912 4.090499 5.348057 19 C 8.188604 11.554293 12.281291 7.987456 9.144364 20 C 3.985330 7.619290 9.498252 4.765169 6.046795 21 C 4.700655 8.699062 10.847688 6.081517 7.031970 22 C 6.073186 9.922663 11.647330 6.966480 7.934400 23 C 6.759169 10.192563 11.235744 6.770726 7.977272 24 C 6.291673 9.293673 9.939432 5.618956 7.123234 25 C 4.977410 7.977902 8.999256 4.484631 6.108682 26 C 5.271430 2.370688 3.620220 2.358993 3.017038 27 C 6.426982 3.619180 2.345856 2.652221 3.658912 28 C 7.589228 4.071283 1.345338 4.035161 4.672508 29 C 7.832711 3.614266 2.349193 4.946106 5.145510 30 C 6.919367 2.344028 3.605184 4.795350 4.708706 31 C 5.605985 1.357526 4.059273 3.681914 3.680184 32 H 8.027174 6.925445 6.840223 4.788862 3.125869 33 H 6.817634 3.434014 5.039704 4.293863 2.133864 34 H 4.129596 4.774444 5.744026 0.976566 3.221732 35 H 2.845341 2.276342 6.218725 3.354444 4.120136 36 H 2.454349 7.240270 10.612936 6.055104 6.874761 37 H 4.424471 8.703785 11.370033 6.580943 7.283141 38 H 6.770439 10.780640 12.692934 7.986067 8.780075 39 H 7.115399 9.737022 9.783812 5.805847 7.448810 40 H 4.918647 7.365368 7.994595 3.638758 5.615874 41 H 6.570624 4.507643 2.585363 2.258269 3.774904 42 H 8.864413 4.503506 2.589255 5.988861 6.112956 43 H 7.354141 2.554271 4.505625 5.761816 5.435921 44 H 4.186273 2.294824 6.136796 3.358536 2.074347 45 H 3.532768 3.821728 6.767379 2.726190 2.042324 46 H 4.196420 4.643685 5.470439 2.617550 5.175020 47 H 3.436256 4.390951 6.571119 3.936944 5.960280 48 H 4.593229 3.475714 4.882346 3.362100 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433547 6.421690 0.000000 9 N 9.140513 11.220688 7.629016 0.000000 10 C 1.317434 1.358423 5.724867 9.903730 0.000000 11 C 2.200994 1.318668 5.659989 11.303631 2.087024 12 C 2.437580 3.602458 3.365357 10.022222 3.475125 13 C 3.303486 4.415651 2.969721 10.005791 4.296306 14 C 4.612443 5.899010 2.477097 10.046990 5.730591 15 C 5.741408 6.934304 3.180423 10.373502 6.784854 16 C 4.718819 6.436018 1.300248 8.886052 5.988498 17 C 6.051416 8.058584 2.302734 7.749850 7.363924 18 C 5.247920 7.370228 1.381593 6.857718 6.549564 19 C 8.214333 10.353419 6.488913 1.157220 9.063246 20 C 5.621220 7.855813 2.467293 5.384142 6.838698 21 C 6.523774 8.771555 3.729669 4.825820 7.696173 22 C 7.239379 9.484494 4.874554 3.504900 8.302460 23 C 7.161378 9.367013 5.086921 2.591465 8.131433 24 C 6.346312 8.511969 4.253892 3.506461 7.319853 25 C 5.523823 7.717456 2.875534 4.827910 6.632505 26 C 4.034195 4.378977 4.429815 11.345648 4.667279 27 C 4.409679 4.486980 5.192891 11.526320 4.793395 28 C 5.493304 5.065071 6.538872 12.842692 5.642495 29 C 6.183190 5.524669 7.208199 13.923966 6.315826 30 C 5.922296 5.433327 6.683943 13.784513 6.220356 31 C 4.914866 4.879269 5.358009 12.559787 5.444283 32 H 2.098004 2.150684 6.344522 9.601117 1.080948 33 H 3.229865 2.145189 6.157190 12.251838 3.146155 34 H 3.230470 5.010902 1.933008 8.156668 4.366444 35 H 5.091316 6.136749 3.316961 10.938492 6.148909 36 H 6.924900 8.953012 3.344976 7.700965 8.221992 37 H 6.892830 9.094176 4.065639 5.629525 8.089830 38 H 8.066699 10.291132 5.831108 3.485880 9.097156 39 H 6.604248 8.657377 4.894092 3.488859 7.457313 40 H 5.119200 7.208115 2.530727 5.641237 6.206030 41 H 4.202029 4.550486 4.944991 10.729425 4.595787 42 H 7.129371 6.249652 8.280942 14.926792 7.140318 43 H 6.715166 6.103051 7.438731 14.689731 6.986915 44 H 3.263693 3.958509 4.077617 10.951261 4.120686 45 H 2.520365 4.181391 2.755501 9.195474 3.746152 46 H 5.635931 6.957617 3.005706 9.656275 6.662363 47 H 6.638057 7.923498 3.472888 10.549276 7.743678 48 H 6.092851 6.951970 4.187344 11.338535 6.995847 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386876 1.551825 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895153 3.919049 2.562068 1.535127 0.000000 16 C 5.460379 2.976455 2.526698 1.506845 2.481720 17 C 7.236339 4.808037 4.826087 3.916755 4.665902 18 C 6.680733 4.390961 4.277088 3.673236 4.351179 19 C 10.349723 8.951821 8.927771 8.921263 9.276824 20 C 7.383715 5.363040 5.287827 4.937675 5.488935 21 C 8.362259 6.396927 6.525157 6.143797 6.775066 22 C 9.233718 7.471592 7.589837 7.341019 7.892039 23 C 9.233163 7.660975 7.624626 7.539662 7.941800 24 C 8.356030 6.823536 6.599966 6.600226 6.884436 25 C 7.388629 5.631552 5.348170 5.240419 5.573902 26 C 3.311823 2.515273 1.525467 2.537207 2.998823 27 C 3.728481 3.582607 2.535950 3.621160 3.663566 28 C 4.389186 4.717835 3.805916 4.764109 4.653952 29 C 4.697241 5.075125 4.347947 5.118544 5.094459 30 C 4.367912 4.385601 3.844191 4.417133 4.637186 31 C 3.678122 3.103677 2.557357 3.122479 3.617056 32 H 3.130481 4.461632 5.222125 6.633788 7.634836 33 H 1.080397 2.862560 3.590998 4.876491 5.919282 34 H 4.378141 2.658186 1.930824 2.489937 3.086001 35 H 4.917059 2.740300 2.164063 1.091867 2.153751 36 H 8.159774 5.769111 5.885543 4.952577 5.662556 37 H 8.604575 6.548525 6.813242 6.306122 7.047898 38 H 10.066904 8.330075 8.549201 8.270335 8.869598 39 H 8.604188 7.280136 6.942043 7.076633 7.227350 40 H 6.845704 5.148850 4.635766 4.618399 4.802831 41 H 4.015976 3.827846 2.732284 3.865170 3.817037 42 H 5.527471 6.121988 5.430737 6.168618 6.057670 43 H 5.013254 5.061996 4.689609 5.088484 5.348188 44 H 2.726007 1.089814 2.184533 2.816723 4.228152 45 H 3.299222 1.089354 2.176919 2.735597 4.181208 46 H 6.069605 4.220293 2.781828 2.168653 1.091192 47 H 6.848152 4.712036 3.512142 2.171897 1.091935 48 H 5.883315 4.245125 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431840 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933509 3.763055 2.452704 2.418696 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764201 10.295903 6.771164 27 C 4.878295 7.245449 6.566104 10.540939 7.384100 28 C 6.127901 8.532493 7.914706 11.877392 8.761548 29 C 6.575931 8.988852 8.556216 12.919428 9.553521 30 C 5.869400 8.216847 7.963503 12.729694 9.095426 31 C 4.530378 6.859201 6.612006 11.484812 7.766191 32 H 6.772538 7.962673 7.060450 8.854729 7.138024 33 H 5.741495 7.651111 7.229802 11.268201 8.081968 34 H 2.451164 4.201293 3.186762 7.100558 3.790036 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597069 2.932392 37 H 4.820890 2.742422 2.723919 4.581959 2.158009 38 H 6.859625 5.067076 4.644701 2.672083 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782506 4.021671 2.686131 4.591149 2.147611 41 H 4.901215 7.149259 6.296217 9.786958 6.927976 42 H 7.639255 10.054217 9.631881 13.937836 10.623504 43 H 6.509484 8.771567 8.658746 13.616881 9.865590 44 H 3.391334 5.163551 5.013886 9.865021 6.126713 45 H 2.566222 3.952361 3.545712 8.111462 4.479871 46 H 2.769556 4.794074 4.199602 8.596576 5.102672 47 H 2.685485 4.465476 4.391186 9.443544 5.585742 48 H 3.436835 5.699229 5.407532 10.257517 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035562 9.075588 9.032088 7.931298 6.723583 27 C 8.708487 9.616662 9.375164 8.161163 7.077490 28 C 10.088616 10.998315 10.734655 9.499880 8.439009 29 C 10.842932 11.851605 11.714361 10.535079 9.393702 30 C 10.318467 11.425871 11.450522 10.366121 9.137308 31 C 8.964450 10.094434 10.178188 9.144788 7.885524 32 H 7.904137 8.341959 8.066612 7.310007 6.814863 33 H 9.087690 10.044212 10.101171 9.207071 8.159286 34 H 5.113529 6.002977 5.845737 4.732427 3.546461 35 H 6.797438 8.065999 8.394745 7.543188 6.170655 36 H 2.929048 4.246084 5.260283 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271283 9.065211 8.692081 7.425247 6.442466 42 H 11.919779 12.917785 12.752293 11.552658 10.432634 43 H 11.041163 12.200667 12.309052 11.271465 10.010184 44 H 7.081485 8.234132 8.545237 7.775801 6.546587 45 H 5.411417 6.506040 6.802115 6.089308 4.906417 46 H 6.455913 7.444834 7.324655 6.170911 4.939776 47 H 6.780484 7.938253 8.093225 7.130915 5.817621 48 H 7.837402 8.942073 8.944591 7.837208 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638064 5.628084 6.451565 7.214148 7.222901 33 H 3.154555 3.663347 4.068245 4.068356 3.605787 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761200 4.036022 4.987793 5.044231 4.092302 36 H 7.308899 8.320942 9.602675 10.028798 9.212822 37 H 8.334110 9.147326 10.512998 11.153235 10.504676 38 H 10.051018 10.637730 12.021065 12.844270 12.372080 39 H 8.156051 8.202215 9.488768 10.616716 10.588992 40 H 5.909379 6.146852 7.486514 8.491056 8.327094 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735550 3.982117 4.913678 4.968182 4.034051 45 H 3.460707 4.489029 5.708189 6.127786 5.421311 46 H 3.319649 3.649652 4.729930 5.436231 5.220038 47 H 4.008903 4.725185 5.635942 5.959918 5.408477 48 H 2.672601 3.194836 3.928993 4.239611 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482897 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996784 4.958461 0.000000 35 H 2.825998 7.126517 4.790448 3.490806 0.000000 36 H 7.857978 8.771387 8.579808 5.241498 5.210260 37 H 9.129029 8.364819 9.264269 5.641442 6.806727 38 H 11.025353 9.093997 10.880871 7.025217 8.932636 39 H 9.443131 7.358025 9.480493 5.016890 8.082119 40 H 7.133621 6.456031 7.577536 2.763028 5.631873 41 H 3.363282 5.287754 4.219856 3.180647 4.520112 42 H 3.383830 7.994939 4.832754 6.932982 6.050652 43 H 2.132291 8.009899 4.112029 6.554897 4.560617 44 H 2.795299 5.157566 2.687356 3.642218 2.566852 45 H 4.096925 4.596031 3.788587 2.556642 3.026852 46 H 4.243600 7.405495 6.247093 2.661315 3.059937 47 H 4.431358 8.590074 6.841749 3.892253 2.515896 48 H 3.072639 7.889591 5.747146 3.761495 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.708954 2.456763 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743689 4.291548 4.950568 2.471003 0.000000 41 H 8.225207 8.821432 10.108591 7.363620 5.465916 42 H 11.090129 12.235539 13.915600 11.593430 9.509805 43 H 9.718467 11.143405 13.114932 11.547320 9.242518 44 H 6.059238 7.091788 9.038685 8.290336 6.108990 45 H 4.860850 5.513418 7.322370 6.659530 4.598473 46 H 5.801918 6.886828 8.469252 6.397727 4.060281 47 H 5.352700 6.962128 8.867004 7.550206 5.159891 48 H 6.692478 8.111264 9.929699 8.104832 5.718823 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472550 5.967116 4.508133 0.000000 45 H 4.571882 7.185462 6.066502 1.770685 0.000000 46 H 3.490945 6.390434 6.053676 4.763559 4.408178 47 H 4.893989 6.873574 5.987126 4.914541 4.827099 48 H 3.557208 5.135109 4.549714 4.420180 4.743269 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302368 0.0724398 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783805274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000021 0.000006 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2768 386. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000237 -0.000000024 2 9 0.000000397 0.000000642 0.000000329 3 9 0.000000243 0.000000588 -0.000000014 4 8 0.000000100 -0.000000072 0.000000113 5 7 0.000000075 0.000000387 0.000000095 6 7 0.000000617 -0.000000304 0.000000534 7 7 0.000000382 -0.000000017 0.000000701 8 7 -0.000000253 0.000000037 -0.000000263 9 7 -0.000000605 -0.000001406 -0.000000829 10 6 0.000000435 -0.000000631 0.000000508 11 6 0.000000388 -0.000000170 0.000000726 12 6 0.000000183 -0.000000336 0.000000205 13 6 -0.000000018 0.000000609 0.000000066 14 6 0.000000067 0.000000284 0.000000076 15 6 -0.000000195 0.000000660 -0.000000120 16 6 0.000000018 0.000000094 -0.000000051 17 6 -0.000000277 -0.000000035 -0.000000296 18 6 -0.000000108 -0.000000269 -0.000000241 19 6 -0.000000265 -0.000001340 -0.000000458 20 6 -0.000000231 -0.000000468 -0.000000221 21 6 -0.000000251 -0.000000689 -0.000000460 22 6 -0.000000170 -0.000001008 -0.000000529 23 6 -0.000000512 -0.000000927 -0.000000505 24 6 -0.000000445 -0.000000723 -0.000000540 25 6 -0.000000165 -0.000000601 -0.000000423 26 6 0.000000013 0.000000506 0.000000179 27 6 0.000000262 0.000000396 -0.000000005 28 6 -0.000000172 0.000000700 0.000000535 29 6 0.000000271 0.000000907 0.000000140 30 6 0.000000370 0.000000850 0.000000369 31 6 0.000000061 0.000000752 0.000000482 32 1 0.000000440 -0.000000517 0.000000470 33 1 0.000000490 0.000000319 0.000000659 34 1 -0.000000011 -0.000000098 -0.000000079 35 1 -0.000000021 0.000000563 0.000000063 36 1 -0.000000127 -0.000000206 -0.000000206 37 1 -0.000000214 -0.000000654 -0.000000247 38 1 -0.000000314 -0.000001103 -0.000000421 39 1 -0.000000393 -0.000000857 -0.000000580 40 1 -0.000000294 -0.000000385 -0.000000420 41 1 -0.000000032 0.000000335 -0.000000016 42 1 0.000000220 0.000001018 0.000000408 43 1 0.000000302 0.000001048 0.000000497 44 1 0.000000255 0.000000296 0.000000348 45 1 0.000000222 -0.000000012 0.000000311 46 1 -0.000000254 0.000000379 -0.000000340 47 1 -0.000000263 0.000000571 -0.000000316 48 1 -0.000000129 0.000000651 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000067 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.00D-11 DEPred=-3.55D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.15574445D-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= 2.84207048D-03 Quartic linear search produced a step of -0.41767. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A5 2.26184 0.00000 -0.00000 0.00000 -0.00000 2.26184 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14053 A41 2.15916 0.00000 0.00000 -0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 0.00000 2.08620 A47 2.20667 -0.00000 -0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 0.00000 -0.00000 0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 -0.00000 0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 -0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 -0.00000 0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07446 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 -0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 -0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 -0.00000 0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 0.00000 0.00694 D4 -3.11388 0.00000 -0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 -0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 -0.00000 -0.00000 -0.00000 -0.00000 -0.85314 D7 -2.95111 0.00000 -0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.627741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927014 6.670890 2 9 0 -1.997759 10.815092 2.821745 3 9 0 2.359741 9.388041 -0.061914 4 8 0 1.085622 8.421240 4.461233 5 7 0 1.126773 11.192980 5.092112 6 7 0 2.133662 10.914649 5.950904 7 7 0 2.715845 12.606072 4.574916 8 7 0 -0.490485 7.381936 6.489617 9 7 0 3.766038 4.254088 11.994204 10 6 0 3.058702 11.785209 5.601535 11 6 0 1.495609 12.200607 4.282499 12 6 0 -0.102815 10.427998 5.112368 13 6 0 -0.055578 9.191729 4.175584 14 6 0 -1.349486 8.336415 4.371340 15 6 0 -1.363220 7.113830 3.443055 16 6 0 -1.475577 7.878473 5.801366 17 6 0 -2.192675 7.231310 8.033135 18 6 0 -0.873236 7.015047 7.765428 19 6 0 2.984009 4.723214 11.281807 20 6 0 0.122014 6.432876 8.683168 21 6 0 -0.114145 6.374122 10.060769 22 6 0 0.817845 5.812390 10.915235 23 6 0 2.013702 5.303873 10.399537 24 6 0 2.264840 5.364903 9.026416 25 6 0 1.323778 5.925804 8.179831 26 6 0 0.065310 9.651161 2.725979 27 6 0 1.174695 9.300937 1.960738 28 6 0 1.276526 9.742010 0.653130 29 6 0 0.310459 10.530605 0.055138 30 6 0 -0.801525 10.887484 0.807235 31 6 0 -0.900509 10.445492 2.113003 32 1 0 4.012327 11.835274 6.108033 33 1 0 0.851252 12.602824 3.514200 34 1 0 0.925568 7.985652 5.320493 35 1 0 -2.207852 8.969392 4.137413 36 1 0 -2.742832 7.006204 8.933921 37 1 0 -1.027326 6.785507 10.475281 38 1 0 0.628414 5.772810 11.981486 39 1 0 3.192721 4.971088 8.628293 40 1 0 1.513364 5.968224 7.114577 41 1 0 1.952439 8.686510 2.392890 42 1 0 0.429440 10.854613 -0.971500 43 1 0 -1.592428 11.502723 0.395396 44 1 0 -0.928567 11.082713 4.834561 45 1 0 -0.245222 10.104492 6.142784 46 1 0 -0.478094 6.499647 3.616347 47 1 0 -2.251516 6.506134 3.627329 48 1 0 -1.372651 7.422601 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476896 3.880730 5.598392 2.842928 0.000000 6 N 5.963110 5.183646 6.207706 3.087814 1.352337 7 N 7.660949 5.338472 5.655327 4.492590 2.188486 8 N 2.551573 5.245162 7.420971 2.771030 4.369508 9 N 9.342946 12.664996 13.178965 9.016398 10.136706 10 C 7.242482 5.851167 6.189476 4.063203 2.083890 11 C 6.630858 4.032007 5.247016 3.805739 1.344183 12 C 4.116103 2.997934 5.823992 2.421454 1.448272 13 C 4.044524 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875204 2.438242 3.848549 15 C 3.699060 3.806311 5.596184 2.956829 5.055582 16 C 1.735330 4.215987 7.167043 2.941138 4.273315 17 C 1.718774 6.327722 9.534453 4.992158 5.946695 18 C 2.540405 6.336000 8.794915 4.090502 5.348063 19 C 8.188604 11.554291 12.281300 7.987459 9.144371 20 C 3.985330 7.619287 9.498257 4.765172 6.046802 21 C 4.700654 8.699062 10.847697 6.081524 7.031986 22 C 6.073185 9.922662 11.647339 6.966487 7.934415 23 C 6.759169 10.192561 11.235752 6.770728 7.977279 24 C 6.291674 9.293668 9.939436 5.618954 7.123232 25 C 4.977411 7.977896 8.999259 4.484628 6.108679 26 C 5.271429 2.370688 3.620220 2.358994 3.017034 27 C 6.426982 3.619180 2.345856 2.652222 3.658910 28 C 7.589227 4.071283 1.345338 4.035162 4.672505 29 C 7.832709 3.614266 2.349193 4.946107 5.145504 30 C 6.919364 2.344028 3.605184 4.795351 4.708697 31 C 5.605983 1.357526 4.059273 3.681915 3.680176 32 H 8.027191 6.925431 6.840193 4.788860 3.125869 33 H 6.817625 3.433998 5.039737 4.293884 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221738 35 H 2.845341 2.276341 6.218723 3.354444 4.120135 36 H 2.454349 7.240266 10.612938 6.055107 6.874768 37 H 4.424470 8.703787 11.370044 6.580953 7.283164 38 H 6.770438 10.780642 12.692945 7.986076 8.780095 39 H 7.115400 9.737015 9.783815 5.805842 7.448802 40 H 4.918649 7.365360 7.994594 3.638748 5.615861 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864411 4.503506 2.589255 5.988862 6.112949 43 H 7.354137 2.554271 4.505625 5.761816 5.435911 44 H 4.186264 2.294824 6.136802 3.358537 2.074347 45 H 3.532774 3.821732 6.767378 2.726186 2.042324 46 H 4.196419 4.643689 5.470442 2.617549 5.175022 47 H 3.436255 4.390954 6.571118 3.936943 5.960280 48 H 4.593229 3.475720 4.882343 3.362097 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433556 6.421700 0.000000 9 N 9.140525 11.220712 7.629016 0.000000 10 C 1.317434 1.358423 5.724879 9.903753 0.000000 11 C 2.200994 1.318668 5.659994 11.303646 2.087024 12 C 2.437581 3.602458 3.365353 10.022218 3.475125 13 C 3.303481 4.415653 2.969721 10.005791 4.296303 14 C 4.612443 5.899011 2.477097 10.046991 5.730592 15 C 5.741404 6.934306 3.180423 10.373503 6.784852 16 C 4.718827 6.436023 1.300248 8.886053 5.988506 17 C 6.051435 8.058593 2.302734 7.749850 7.363942 18 C 5.247936 7.370240 1.381593 6.857718 6.549582 19 C 8.214346 10.353441 6.488913 1.157220 9.063269 20 C 5.621235 7.855829 2.467293 5.384142 6.838719 21 C 6.523804 8.771581 3.729671 4.825820 7.696207 22 C 7.239406 9.484522 4.874555 3.504900 8.302495 23 C 7.161393 9.367034 5.086922 2.591465 8.131456 24 C 6.346312 8.511979 4.253891 3.506461 7.319861 25 C 5.523821 7.717463 2.875533 4.827909 6.632511 26 C 4.034182 4.378973 4.429816 11.345650 4.667267 27 C 4.409661 4.486980 5.192893 11.526326 4.793380 28 C 5.493284 5.065066 6.538873 12.842699 5.642475 29 C 6.183171 5.524657 7.208200 13.923971 6.315804 30 C 5.922279 5.433310 6.683942 13.784515 6.220336 31 C 4.914853 4.879256 5.358008 12.559788 5.444267 32 H 2.098004 2.150684 6.344536 9.601148 1.080948 33 H 3.229865 2.145189 6.157194 12.251850 3.146155 34 H 3.230470 5.010914 1.933011 8.156669 4.366450 35 H 5.091317 6.136745 3.316961 10.938492 6.148907 36 H 6.924921 8.953022 3.344975 7.700965 8.222012 37 H 6.892870 9.094208 4.065642 5.629524 8.089874 38 H 8.066734 10.291166 5.831109 3.485881 9.097198 39 H 6.604236 8.657381 4.894091 3.488859 7.457310 40 H 5.119182 7.208111 2.530725 5.641237 6.206020 41 H 4.202012 4.550493 4.944994 10.729433 4.595775 42 H 7.129351 6.249639 8.280943 14.926798 7.140295 43 H 6.715150 6.103031 7.438730 14.689732 6.986894 44 H 3.263696 3.958507 4.077607 10.951252 4.120687 45 H 2.520369 4.181391 2.755496 9.195464 3.746155 46 H 5.635927 6.957624 3.005706 9.656276 6.662362 47 H 6.638056 7.923499 3.472888 10.549278 7.743677 48 H 6.092843 6.951969 4.187344 11.338535 6.995840 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895157 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976453 2.526698 1.506845 2.481720 17 C 7.236341 4.808036 4.826087 3.916754 4.665901 18 C 6.680738 4.390958 4.277089 3.673236 4.351179 19 C 10.349737 8.951817 8.927772 8.921264 9.276825 20 C 7.383724 5.363037 5.287827 4.937675 5.488935 21 C 8.362275 6.396930 6.525162 6.143798 6.775064 22 C 9.233735 7.471594 7.589841 7.341020 7.892038 23 C 9.233175 7.660970 7.624627 7.539662 7.941801 24 C 8.356035 6.823526 6.599963 6.600225 6.884439 25 C 7.388632 5.631540 5.348166 5.240418 5.573905 26 C 3.311826 2.515273 1.525467 2.537207 2.998824 27 C 3.728492 3.582607 2.535950 3.621159 3.663566 28 C 4.389194 4.717835 3.805916 4.764108 4.653952 29 C 4.697241 5.075125 4.347948 5.118543 5.094461 30 C 4.367904 4.385601 3.844191 4.417133 4.637188 31 C 3.678114 3.103677 2.557356 3.122479 3.617058 32 H 3.130481 4.461633 5.222120 6.633789 7.634831 33 H 1.080397 2.862560 3.591008 4.876493 5.919291 34 H 4.378154 2.658184 1.930825 2.489938 3.086000 35 H 4.917055 2.740301 2.164064 1.091867 2.153751 36 H 8.159776 5.769110 5.885543 4.952577 5.662555 37 H 8.604596 6.548534 6.813250 6.306124 7.047896 38 H 10.066926 8.330081 8.549207 8.270337 8.869596 39 H 8.604188 7.280120 6.942036 7.076631 7.227354 40 H 6.845698 5.148831 4.635757 4.618397 4.802836 41 H 4.015992 3.827847 2.732284 3.865170 3.817036 42 H 5.527470 6.121989 5.430737 6.168617 6.057671 43 H 5.013241 5.061996 4.689609 5.088483 5.348191 44 H 2.726003 1.089814 2.184532 2.816718 4.228149 45 H 3.299220 1.089354 2.176918 2.735600 4.181209 46 H 6.069614 4.220291 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763055 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764201 10.295905 6.771165 27 C 4.878296 7.245450 6.566106 10.540944 7.384103 28 C 6.127901 8.532493 7.914707 11.877398 8.761551 29 C 6.575930 8.988852 8.556217 12.919433 9.553523 30 C 5.869398 8.216844 7.963502 12.729696 9.095426 31 C 4.530376 6.859199 6.612005 11.484812 7.766190 32 H 6.772548 7.962697 7.060472 8.854760 7.138050 33 H 5.741494 7.651106 7.229803 11.268212 8.081972 34 H 2.451167 4.201297 3.186766 7.100560 3.790039 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597069 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631880 2.673226 3.401334 40 H 3.782505 4.021674 2.686132 4.591149 2.147611 41 H 4.901217 7.149261 6.296221 9.786966 6.927981 42 H 7.639255 10.054216 9.631882 13.937841 10.623506 43 H 6.509482 8.771563 8.658744 13.616882 9.865588 44 H 3.391325 5.163541 5.013876 9.865012 6.126703 45 H 2.566223 3.952363 3.545708 8.111451 4.479864 46 H 2.769556 4.794072 4.199601 8.596577 5.102672 47 H 2.685485 4.465475 4.391186 9.443546 5.585743 48 H 3.436835 5.699228 5.407531 10.257517 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075593 9.032090 7.931296 6.723580 27 C 8.708494 9.616669 9.375169 8.161164 7.077490 28 C 10.088623 10.998322 10.734661 9.499882 8.439010 29 C 10.842937 11.851611 11.714365 10.535080 9.393702 30 C 10.318470 11.425874 11.450523 10.366120 9.137305 31 C 8.964452 10.094437 10.178188 9.144785 7.885520 32 H 7.904181 8.342004 8.066642 7.310019 6.814872 33 H 9.087700 10.044223 10.101180 9.207076 8.159288 34 H 5.113536 6.002983 5.845739 4.732425 3.546457 35 H 6.797439 8.066000 8.394745 7.543187 6.170654 36 H 2.929045 4.246082 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271292 9.065221 8.692088 7.425250 6.442468 42 H 11.919784 12.917791 12.752297 11.552660 10.432634 43 H 11.041164 12.200668 12.309052 11.271463 10.010180 44 H 7.081481 8.234127 8.545227 7.775787 6.546572 45 H 5.411418 6.506038 6.802105 6.089290 4.906399 46 H 6.455911 7.444833 7.324656 6.170913 4.939779 47 H 6.780481 7.938251 8.093227 7.130920 5.817627 48 H 7.837401 8.942073 8.944592 7.837209 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638048 5.628062 6.451537 7.214120 7.222876 33 H 3.154570 3.663375 4.068272 4.068373 3.605791 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092300 36 H 7.308899 8.320944 9.602676 10.028797 9.212819 37 H 8.334118 9.147335 10.513007 11.153242 10.504681 38 H 10.051025 10.637739 12.021075 12.844277 12.372085 39 H 8.156047 8.202214 9.488768 10.616715 10.588989 40 H 5.909373 6.146848 7.486511 8.491053 8.327088 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982122 4.913683 4.968187 4.034056 45 H 3.460707 4.489028 5.708188 6.127787 5.421313 46 H 3.319652 3.649655 4.729933 5.436235 5.220042 47 H 4.008904 4.725185 5.635941 5.959919 5.408477 48 H 2.672602 3.194834 3.928992 4.239612 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482878 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996788 4.958477 0.000000 35 H 2.825996 7.126517 4.790442 3.490808 0.000000 36 H 7.857975 8.771415 8.579800 5.241501 5.210259 37 H 9.129034 8.364873 9.264280 5.641453 6.806730 38 H 11.025357 9.094051 10.880885 7.025225 8.932637 39 H 9.443126 7.358023 9.480496 5.016884 8.082117 40 H 7.133615 6.456022 7.577534 2.763016 5.631870 41 H 3.363282 5.287735 4.219888 3.180649 4.520111 42 H 3.383830 7.994909 4.832770 6.932983 6.050649 43 H 2.132291 8.009875 4.112023 6.554897 4.560615 44 H 2.795302 5.157569 2.687349 3.642216 2.566848 45 H 4.096927 4.596035 3.788584 2.556637 3.026859 46 H 4.243604 7.405491 6.247109 2.661313 3.059937 47 H 4.431359 8.590073 6.841754 3.892253 2.515895 48 H 3.072643 7.889581 5.747157 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282189 4.950988 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821443 10.108603 7.363621 5.465912 42 H 11.090128 12.235546 13.915608 11.593430 9.509802 43 H 9.718463 11.143409 13.114935 11.547316 9.242512 44 H 6.059228 7.091789 9.038683 8.290318 6.108969 45 H 4.860853 5.513428 7.322373 6.659508 4.598447 46 H 5.801916 6.886824 8.469249 6.397732 4.060287 47 H 5.352698 6.962122 8.867000 7.550214 5.159900 48 H 6.692477 8.111263 9.929697 8.104834 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967122 4.508137 0.000000 45 H 4.571880 7.185463 6.066505 1.770685 0.000000 46 H 3.490947 6.390438 6.053680 4.763556 4.408176 47 H 4.893988 6.873574 5.987127 4.914537 4.827101 48 H 3.557204 5.135110 4.549719 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782883550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000208 -0.000000063 2 9 0.000000252 0.000000701 0.000000387 3 9 0.000000106 0.000000634 0.000000110 4 8 0.000000011 0.000000025 -0.000000017 5 7 0.000000154 -0.000000108 0.000000404 6 7 0.000000360 -0.000000212 0.000000538 7 7 0.000000601 -0.000000266 0.000000749 8 7 -0.000000154 -0.000000060 -0.000000197 9 7 -0.000000446 -0.000001485 -0.000000689 10 6 0.000000351 -0.000000260 0.000000346 11 6 0.000000549 0.000000088 0.000000573 12 6 0.000000208 -0.000000012 0.000000296 13 6 0.000000053 0.000000329 0.000000117 14 6 -0.000000003 0.000000352 -0.000000002 15 6 -0.000000182 0.000000564 -0.000000191 16 6 -0.000000058 0.000000165 -0.000000098 17 6 -0.000000159 -0.000000093 -0.000000212 18 6 -0.000000178 -0.000000216 -0.000000230 19 6 -0.000000563 -0.000001176 -0.000000731 20 6 -0.000000231 -0.000000489 -0.000000344 21 6 -0.000000221 -0.000000674 -0.000000330 22 6 -0.000000162 -0.000000981 -0.000000469 23 6 -0.000000360 -0.000001005 -0.000000473 24 6 -0.000000404 -0.000000813 -0.000000438 25 6 -0.000000253 -0.000000596 -0.000000418 26 6 0.000000085 0.000000475 0.000000211 27 6 0.000000124 0.000000449 0.000000091 28 6 0.000000053 0.000000684 0.000000226 29 6 0.000000226 0.000000872 0.000000299 30 6 0.000000290 0.000000869 0.000000374 31 6 0.000000222 0.000000695 0.000000311 32 1 0.000000356 -0.000000540 0.000000508 33 1 0.000000444 0.000000262 0.000000578 34 1 -0.000000068 -0.000000052 -0.000000087 35 1 0.000000033 0.000000530 0.000000078 36 1 -0.000000159 -0.000000189 -0.000000221 37 1 -0.000000193 -0.000000613 -0.000000262 38 1 -0.000000297 -0.000001056 -0.000000460 39 1 -0.000000436 -0.000000869 -0.000000592 40 1 -0.000000312 -0.000000420 -0.000000425 41 1 0.000000007 0.000000302 0.000000018 42 1 0.000000240 0.000001017 0.000000388 43 1 0.000000323 0.000001039 0.000000492 44 1 0.000000300 0.000000273 0.000000399 45 1 0.000000203 -0.000000025 0.000000268 46 1 -0.000000254 0.000000390 -0.000000325 47 1 -0.000000256 0.000000600 -0.000000311 48 1 -0.000000144 0.000000688 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000047 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.05D-11 DEPred=-1.63D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.18710520D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.010097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927021 6.670894 2 9 0 -1.997766 10.815084 2.821736 3 9 0 2.359748 9.388044 -0.061908 4 8 0 1.085622 8.421250 4.461239 5 7 0 1.126765 11.192986 5.092115 6 7 0 2.133640 10.914667 5.950926 7 7 0 2.715848 12.606068 4.574922 8 7 0 -0.490484 7.381938 6.489617 9 7 0 3.766040 4.254072 11.994192 10 6 0 3.058687 11.785220 5.601558 11 6 0 1.495616 12.200601 4.282493 12 6 0 -0.102824 10.428006 5.112364 13 6 0 -0.055581 9.191733 4.175585 14 6 0 -1.349486 8.336416 4.371341 15 6 0 -1.363216 7.113830 3.443057 16 6 0 -1.475576 7.878475 5.801367 17 6 0 -2.192671 7.231316 8.033138 18 6 0 -0.873233 7.015050 7.765429 19 6 0 2.984011 4.723202 11.281798 20 6 0 0.122017 6.432876 8.683167 21 6 0 -0.114132 6.374138 10.060770 22 6 0 0.817858 5.812402 10.915234 23 6 0 2.013704 5.303865 10.399531 24 6 0 2.264832 5.364879 9.026407 25 6 0 1.323770 5.925785 8.179825 26 6 0 0.065309 9.651162 2.725978 27 6 0 1.174697 9.300940 1.960741 28 6 0 1.276530 9.742010 0.653132 29 6 0 0.310461 10.530599 0.055136 30 6 0 -0.801527 10.887475 0.807228 31 6 0 -0.900512 10.445487 2.112998 32 1 0 4.012304 11.835291 6.108071 33 1 0 0.851271 12.602806 3.514177 34 1 0 0.925566 7.985661 5.320497 35 1 0 -2.207853 8.969390 4.137412 36 1 0 -2.742827 7.006211 8.933926 37 1 0 -1.027304 6.785539 10.475286 38 1 0 0.628435 5.772835 11.981486 39 1 0 3.192705 4.971049 8.628280 40 1 0 1.513349 5.968193 7.114569 41 1 0 1.952443 8.686518 2.392897 42 1 0 0.429444 10.854606 -0.971503 43 1 0 -1.592431 11.502711 0.395386 44 1 0 -0.928574 11.082720 4.834549 45 1 0 -0.245238 10.104503 6.142780 46 1 0 -0.478087 6.499650 3.616351 47 1 0 -2.251510 6.506131 3.627332 48 1 0 -1.372647 7.422599 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476888 3.880738 5.598393 2.842923 0.000000 6 N 5.963093 5.183654 6.207727 3.087821 1.352337 7 N 7.660941 5.338486 5.655323 4.492578 2.188486 8 N 2.551573 5.245165 7.420968 2.771029 4.369508 9 N 9.342945 12.665003 13.178956 9.016397 10.136714 10 C 7.242467 5.851179 6.189493 4.063202 2.083890 11 C 6.630857 4.032020 5.247001 3.805724 1.344183 12 C 4.116099 2.997935 5.823991 2.421453 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875205 2.438242 3.848548 15 C 3.699064 3.806308 5.596185 2.956830 5.055582 16 C 1.735330 4.215988 7.167043 2.941136 4.273312 17 C 1.718774 6.327724 9.534452 4.992155 5.946688 18 C 2.540405 6.336003 8.794912 4.090500 5.348060 19 C 8.188603 11.554297 12.281291 7.987457 9.144378 20 C 3.985330 7.619291 9.498252 4.765170 6.046802 21 C 4.700655 8.699063 10.847687 6.081516 7.031974 22 C 6.073186 9.922664 11.647329 6.966479 7.934407 23 C 6.759169 10.192566 11.235745 6.770727 7.977285 24 C 6.291673 9.293677 9.939434 5.618960 7.123249 25 C 4.977410 7.977905 8.999258 4.484634 6.108696 26 C 5.271429 2.370688 3.620220 2.358993 3.017037 27 C 6.426982 3.619180 2.345856 2.652221 3.658912 28 C 7.589228 4.071283 1.345338 4.035161 4.672508 29 C 7.832711 3.614266 2.349193 4.946106 5.145509 30 C 6.919365 2.344028 3.605184 4.795350 4.708704 31 C 5.605983 1.357526 4.059273 3.681915 3.680183 32 H 8.027172 6.925443 6.840220 4.788862 3.125869 33 H 6.817630 3.434012 5.039701 4.293862 2.133864 34 H 4.129595 4.774444 5.744027 0.976566 3.221734 35 H 2.845341 2.276341 6.218725 3.354444 4.120135 36 H 2.454349 7.240269 10.612936 6.055104 6.874761 37 H 4.424472 8.703784 11.370031 6.580940 7.283140 38 H 6.770440 10.780642 12.692932 7.986066 8.780080 39 H 7.115398 9.737027 9.783815 5.805853 7.448830 40 H 4.918646 7.365372 7.994598 3.638764 5.615891 41 H 6.570625 4.507643 2.585363 2.258270 3.774904 42 H 8.864413 4.503506 2.589255 5.988862 6.112955 43 H 7.354139 2.554271 4.505625 5.761816 5.435919 44 H 4.186267 2.294824 6.136797 3.358536 2.074347 45 H 3.532764 3.821729 6.767379 2.726190 2.042324 46 H 4.196423 4.643685 5.470440 2.617550 5.175020 47 H 3.436261 4.390951 6.571120 3.936944 5.960280 48 H 4.593232 3.475715 4.882346 3.362100 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433553 6.421694 0.000000 9 N 9.140532 11.220709 7.629016 0.000000 10 C 1.317434 1.358422 5.724872 9.903752 0.000000 11 C 2.200994 1.318668 5.659992 11.303648 2.087024 12 C 2.437580 3.602458 3.365359 10.022232 3.475125 13 C 3.303487 4.415650 2.969722 10.005794 4.296305 14 C 4.612443 5.899009 2.477097 10.046989 5.730591 15 C 5.741408 6.934303 3.180420 10.373494 6.784854 16 C 4.718821 6.436018 1.300248 8.886052 5.988499 17 C 6.051417 8.058584 2.302734 7.749850 7.363925 18 C 5.247925 7.370232 1.381593 6.857718 6.549569 19 C 8.214351 10.353438 6.488912 1.157220 9.063267 20 C 5.621229 7.855821 2.467293 5.384141 6.838708 21 C 6.523780 8.771560 3.729669 4.825820 7.696179 22 C 7.239387 9.484503 4.874554 3.504900 8.302470 23 C 7.161394 9.367029 5.086921 2.591465 8.131451 24 C 6.346333 8.511989 4.253892 3.506460 7.319876 25 C 5.523841 7.717472 2.875535 4.827909 6.632524 26 C 4.034195 4.378975 4.429816 11.345651 4.667278 27 C 4.409679 4.486976 5.192892 11.526322 4.793393 28 C 5.493304 5.065067 6.538872 12.842693 5.642492 29 C 6.183190 5.524665 7.208199 13.923968 6.315823 30 C 5.922295 5.433323 6.683943 13.784516 6.220354 31 C 4.914866 4.879266 5.358009 12.559790 5.444281 32 H 2.098004 2.150684 6.344528 9.601143 1.080948 33 H 3.229865 2.145189 6.157193 12.251853 3.146155 34 H 3.230474 5.010903 1.933008 8.156669 4.366446 35 H 5.091316 6.136748 3.316961 10.938492 6.148908 36 H 6.924900 8.953012 3.344976 7.700964 8.221993 37 H 6.892829 9.094176 4.065639 5.629525 8.089830 38 H 8.066705 10.291140 5.831107 3.485881 9.097163 39 H 6.604274 8.657402 4.894093 3.488858 7.457341 40 H 5.119222 7.208134 2.530728 5.641237 6.206052 41 H 4.202029 4.550482 4.944991 10.729426 4.595785 42 H 7.129370 6.249647 8.280942 14.926794 7.140315 43 H 6.715165 6.103047 7.438731 14.689734 6.986913 44 H 3.263694 3.958510 4.077618 10.951271 4.120687 45 H 2.520364 4.181391 2.755505 9.195484 3.746152 46 H 5.635933 6.957616 3.005702 9.656265 6.662363 47 H 6.638058 7.923496 3.472884 10.549266 7.743677 48 H 6.092852 6.951967 4.187342 11.338527 6.995846 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386875 1.551824 0.000000 14 C 4.799419 2.545198 1.563355 0.000000 15 C 5.895151 3.919048 2.562067 1.535127 0.000000 16 C 5.460378 2.976454 2.526698 1.506845 2.481720 17 C 7.236338 4.808036 4.826086 3.916755 4.665902 18 C 6.680736 4.390963 4.277089 3.673236 4.351177 19 C 10.349739 8.951830 8.927774 8.921262 9.276817 20 C 7.383722 5.363045 5.287828 4.937674 5.488931 21 C 8.362263 6.396929 6.525157 6.143796 6.775063 22 C 9.233726 7.471596 7.589838 7.341018 7.892035 23 C 9.233176 7.660982 7.624629 7.539661 7.941794 24 C 8.356047 6.823547 6.599970 6.600225 6.884429 25 C 7.388643 5.631561 5.348174 5.240418 5.573895 26 C 3.311821 2.515273 1.525467 2.537207 2.998823 27 C 3.728479 3.582607 2.535950 3.621160 3.663566 28 C 4.389183 4.717835 3.805916 4.764109 4.653952 29 C 4.697238 5.075125 4.347948 5.118544 5.094460 30 C 4.367909 4.385601 3.844191 4.417133 4.637186 31 C 3.678119 3.103677 2.557357 3.122479 3.617056 32 H 3.130481 4.461632 5.222125 6.633789 7.634835 33 H 1.080397 2.862561 3.590997 4.876489 5.919280 34 H 4.378143 2.658187 1.930825 2.489937 3.085999 35 H 4.917058 2.740300 2.164063 1.091867 2.153751 36 H 8.159774 5.769110 5.885542 4.952577 5.662557 37 H 8.604575 6.548523 6.813241 6.306121 7.047897 38 H 10.066910 8.330078 8.549201 8.270334 8.869595 39 H 8.604209 7.280148 6.942048 7.076632 7.227341 40 H 6.845720 5.148862 4.635772 4.618398 4.802823 41 H 4.015973 3.827846 2.732284 3.865171 3.817038 42 H 5.527467 6.121988 5.430737 6.168618 6.057670 43 H 5.013251 5.061996 4.689609 5.088484 5.348188 44 H 2.726008 1.089814 2.184533 2.816721 4.228151 45 H 3.299222 1.089354 2.176919 2.735597 4.181208 46 H 6.069604 4.220292 2.781828 2.168653 1.091192 47 H 6.848151 4.712035 3.512142 2.171897 1.091935 48 H 5.883313 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716852 1.398931 22 C 5.973284 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452703 2.418695 25 C 4.160096 3.753837 2.486975 3.718177 1.398108 26 C 3.869724 6.254604 5.764201 10.295905 6.771165 27 C 4.878295 7.245449 6.566104 10.540940 7.384101 28 C 6.127901 8.532493 7.914706 11.877393 8.761548 29 C 6.575931 8.988852 8.556217 12.919430 9.553521 30 C 5.869399 8.216846 7.963503 12.729696 9.095427 31 C 4.530377 6.859201 6.612006 11.484814 7.766192 32 H 6.772539 7.962674 7.060455 8.854753 7.138034 33 H 5.741494 7.651111 7.229805 11.268215 8.081974 34 H 2.451164 4.201292 3.186762 7.100559 3.790036 35 H 2.120158 4.265889 4.331647 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820889 2.742423 2.723919 4.581958 2.158009 38 H 6.859625 5.067076 4.644701 2.672083 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782506 4.021671 2.686131 4.591149 2.147611 41 H 4.901215 7.149259 6.296217 9.786959 6.927976 42 H 7.639255 10.054217 9.631881 13.937837 10.623505 43 H 6.509483 8.771565 8.658746 13.616884 9.865590 44 H 3.391332 5.163548 5.013887 9.865030 6.126716 45 H 2.566222 3.952360 3.545714 8.111471 4.479876 46 H 2.769556 4.794074 4.199599 8.596567 5.102667 47 H 2.685485 4.465477 4.391184 9.443535 5.585737 48 H 3.436835 5.699229 5.407530 10.257509 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035562 9.075589 9.032090 7.931301 6.723585 27 C 8.708486 9.616661 9.375165 8.161165 7.077493 28 C 10.088615 10.998315 10.734656 9.499882 8.439011 29 C 10.842932 11.851606 11.714363 10.535082 9.393704 30 C 10.318467 11.425872 11.450524 10.366124 9.137310 31 C 8.964450 10.094435 10.178191 9.144792 7.885526 32 H 7.904144 8.341971 8.066632 7.310033 6.814884 33 H 9.087694 10.044219 10.101183 9.207086 8.159297 34 H 5.113527 6.002976 5.845738 4.732431 3.546464 35 H 6.797438 8.066000 8.394746 7.543188 6.170656 36 H 2.929049 4.246084 5.260282 5.270595 4.274716 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271282 9.065211 8.692082 7.425250 6.442469 42 H 11.919778 12.917785 12.752294 11.552660 10.432636 43 H 11.041163 12.200668 12.309054 11.271468 10.010186 44 H 7.081487 8.234136 8.545244 7.775811 6.546595 45 H 5.411419 6.506045 6.802123 6.089319 4.906427 46 H 6.455908 7.444828 7.324647 6.170901 4.939767 47 H 6.780481 7.938248 8.093217 7.130905 5.817612 48 H 7.837399 8.942069 8.944585 7.837201 6.554271 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638062 5.628082 6.451562 7.214145 7.222898 33 H 3.154552 3.663344 4.068241 4.068352 3.605783 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761200 4.036022 4.987793 5.044231 4.092301 36 H 7.308899 8.320942 9.602675 10.028798 9.212821 37 H 8.334109 9.147324 10.512996 11.153234 10.504675 38 H 10.051018 10.637729 12.021064 12.844270 12.372081 39 H 8.156055 8.202219 9.488772 10.616720 10.588996 40 H 5.909383 6.146856 7.486518 8.491059 8.327097 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735550 3.982118 4.913679 4.968182 4.034052 45 H 3.460707 4.489029 5.708189 6.127787 5.421311 46 H 3.319650 3.649653 4.729931 5.436232 5.220038 47 H 4.008903 4.725185 5.635942 5.959918 5.408476 48 H 2.672601 3.194836 3.928993 4.239611 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482895 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996787 4.958462 0.000000 35 H 2.825997 7.126517 4.790447 3.490806 0.000000 36 H 7.857977 8.771388 8.579807 5.241497 5.210260 37 H 9.129028 8.364820 9.264269 5.641439 6.806728 38 H 11.025354 9.094006 10.880877 7.025216 8.932636 39 H 9.443135 7.358058 9.480511 5.016895 8.082120 40 H 7.133625 6.456056 7.577550 2.763034 5.631873 41 H 3.363282 5.287752 4.219853 3.180648 4.520112 42 H 3.383830 7.994936 4.832750 6.932983 6.050652 43 H 2.132291 8.009897 4.112025 6.554897 4.560616 44 H 2.795299 5.157567 2.687357 3.642219 2.566850 45 H 4.096925 4.596031 3.788588 2.556643 3.026853 46 H 4.243601 7.405495 6.247092 2.661313 3.059937 47 H 4.431358 8.590074 6.841747 3.892252 2.515896 48 H 3.072640 7.889590 5.747144 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316788 0.000000 38 H 4.708954 2.456763 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743687 4.291549 4.950568 2.471003 0.000000 41 H 8.225208 8.821430 10.108590 7.363625 5.465920 42 H 11.090129 12.235538 13.915600 11.593433 9.509808 43 H 9.718466 11.143404 13.114932 11.547324 9.242520 44 H 6.059235 7.091786 9.038688 8.290348 6.108999 45 H 4.860849 5.513416 7.322373 6.659544 4.598485 46 H 5.801918 6.886825 8.469247 6.397716 4.060270 47 H 5.352701 6.962127 8.867000 7.550194 5.159879 48 H 6.692479 8.111263 9.929695 8.104823 5.718816 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472550 5.967117 4.508133 0.000000 45 H 4.571882 7.185462 6.066502 1.770685 0.000000 46 H 3.490947 6.390435 6.053677 4.763558 4.408178 47 H 4.893989 6.873574 5.987125 4.914540 4.827099 48 H 3.557208 5.135110 4.549715 4.420179 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782314285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000003 0.000005 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2808 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000229 -0.000000051 2 9 0.000000368 0.000000666 0.000000338 3 9 0.000000172 0.000000609 0.000000043 4 8 0.000000062 0.000000018 0.000000056 5 7 0.000000241 0.000000302 0.000000184 6 7 0.000000473 -0.000000353 0.000000452 7 7 0.000000349 -0.000000022 0.000000637 8 7 -0.000000208 -0.000000030 -0.000000227 9 7 -0.000000579 -0.000001405 -0.000000792 10 6 0.000000448 -0.000000568 0.000000547 11 6 0.000000355 -0.000000102 0.000000674 12 6 0.000000195 -0.000000138 0.000000232 13 6 0.000000004 0.000000476 0.000000063 14 6 0.000000004 0.000000340 0.000000040 15 6 -0.000000184 0.000000594 -0.000000158 16 6 -0.000000029 0.000000104 -0.000000081 17 6 -0.000000215 -0.000000074 -0.000000263 18 6 -0.000000113 -0.000000248 -0.000000220 19 6 -0.000000228 -0.000001375 -0.000000444 20 6 -0.000000246 -0.000000480 -0.000000251 21 6 -0.000000265 -0.000000689 -0.000000434 22 6 -0.000000307 -0.000000945 -0.000000480 23 6 -0.000000445 -0.000000952 -0.000000519 24 6 -0.000000392 -0.000000753 -0.000000595 25 6 -0.000000247 -0.000000557 -0.000000433 26 6 0.000000083 0.000000480 0.000000175 27 6 0.000000181 0.000000429 0.000000047 28 6 -0.000000044 0.000000670 0.000000417 29 6 0.000000252 0.000000887 0.000000214 30 6 0.000000323 0.000000869 0.000000367 31 6 0.000000085 0.000000736 0.000000454 32 1 0.000000459 -0.000000537 0.000000492 33 1 0.000000510 0.000000275 0.000000706 34 1 -0.000000031 -0.000000097 -0.000000080 35 1 0.000000007 0.000000542 0.000000070 36 1 -0.000000139 -0.000000184 -0.000000217 37 1 -0.000000190 -0.000000659 -0.000000262 38 1 -0.000000311 -0.000001101 -0.000000414 39 1 -0.000000385 -0.000000847 -0.000000583 40 1 -0.000000292 -0.000000382 -0.000000416 41 1 -0.000000022 0.000000317 -0.000000007 42 1 0.000000231 0.000001022 0.000000387 43 1 0.000000317 0.000001051 0.000000491 44 1 0.000000276 0.000000268 0.000000379 45 1 0.000000219 -0.000000027 0.000000289 46 1 -0.000000257 0.000000384 -0.000000331 47 1 -0.000000262 0.000000583 -0.000000313 48 1 -0.000000142 0.000000675 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000056 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 4.55D-13 DEPred=-1.01D-11 R=-4.50D-02 Trust test=-4.50D-02 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.24410008D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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-0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.785126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927018 6.670892 2 9 0 -1.997757 10.815092 2.821748 3 9 0 2.359741 9.388042 -0.061914 4 8 0 1.085624 8.421239 4.461234 5 7 0 1.126772 11.192983 5.092108 6 7 0 2.133670 10.914651 5.950890 7 7 0 2.715837 12.606081 4.574905 8 7 0 -0.490485 7.381935 6.489619 9 7 0 3.766033 4.254080 11.994206 10 6 0 3.058705 11.785214 5.601516 11 6 0 1.495599 12.200615 4.282497 12 6 0 -0.102813 10.427996 5.112370 13 6 0 -0.055576 9.191728 4.175585 14 6 0 -1.349483 8.336414 4.371341 15 6 0 -1.363217 7.113828 3.443057 16 6 0 -1.475575 7.878473 5.801367 17 6 0 -2.192675 7.231314 8.033136 18 6 0 -0.873236 7.015047 7.765430 19 6 0 2.984004 4.723208 11.281809 20 6 0 0.122013 6.432875 8.683170 21 6 0 -0.114149 6.374117 10.060770 22 6 0 0.817840 5.812384 10.915236 23 6 0 2.013699 5.303869 10.399539 24 6 0 2.264839 5.364903 9.026419 25 6 0 1.323778 5.925806 8.179833 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174696 9.300937 1.960738 28 6 0 1.276527 9.742011 0.653131 29 6 0 0.310459 10.530606 0.055140 30 6 0 -0.801524 10.887485 0.807237 31 6 0 -0.900507 10.445493 2.113006 32 1 0 4.012334 11.835279 6.108006 33 1 0 0.851235 12.602834 3.514206 34 1 0 0.925570 7.985649 5.320493 35 1 0 -2.207849 8.969391 4.137413 36 1 0 -2.742832 7.006210 8.933923 37 1 0 -1.027331 6.785500 10.475282 38 1 0 0.628407 5.772801 11.981486 39 1 0 3.192721 4.971090 8.628297 40 1 0 1.513367 5.968229 7.114580 41 1 0 1.952441 8.686510 2.392890 42 1 0 0.429440 10.854615 -0.971498 43 1 0 -1.592428 11.502725 0.395400 44 1 0 -0.928568 11.082708 4.834566 45 1 0 -0.245214 10.104489 6.142786 46 1 0 -0.478091 6.499645 3.616351 47 1 0 -2.251513 6.506133 3.627331 48 1 0 -1.372646 7.422598 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476895 3.880724 5.598389 2.842932 0.000000 6 N 5.963116 5.183640 6.207693 3.087811 1.352338 7 N 7.660948 5.338461 5.655322 4.492596 2.188486 8 N 2.551573 5.245161 7.420973 2.771032 4.369513 9 N 9.342946 12.664996 13.178970 9.016400 10.136716 10 C 7.242486 5.851158 6.189461 4.063203 2.083890 11 C 6.630854 4.031997 5.247020 3.805748 1.344182 12 C 4.116100 2.997933 5.823993 2.421454 1.448273 13 C 4.044523 2.870584 4.881465 1.406267 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848549 15 C 3.699061 3.806313 5.596185 2.956828 5.055583 16 C 1.735330 4.215985 7.167044 2.941138 4.273317 17 C 1.718774 6.327719 9.534454 4.992159 5.946696 18 C 2.540405 6.335998 8.794917 4.090503 5.348067 19 C 8.188604 11.554290 12.281305 7.987460 9.144380 20 C 3.985330 7.619286 9.498260 4.765174 6.046808 21 C 4.700654 8.699062 10.847701 6.081527 7.031995 22 C 6.073185 9.922662 11.647344 6.966490 7.934425 23 C 6.759169 10.192560 11.235757 6.770730 7.977288 24 C 6.291674 9.293666 9.939440 5.618955 7.123238 25 C 4.977412 7.977894 8.999261 4.484628 6.108683 26 C 5.271428 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832708 3.614266 2.349193 4.946107 5.145499 30 C 6.919361 2.344028 3.605184 4.795351 4.708691 31 C 5.605980 1.357526 4.059273 3.681915 3.680170 32 H 8.027199 6.925422 6.840172 4.788858 3.125870 33 H 6.817616 3.433988 5.039753 4.293896 2.133864 34 H 4.129600 4.774444 5.744028 0.976566 3.221743 35 H 2.845341 2.276340 6.218721 3.354445 4.120134 36 H 2.454349 7.240263 10.612938 6.055108 6.874769 37 H 4.424470 8.703788 11.370048 6.580957 7.283174 38 H 6.770438 10.780642 12.692950 7.986080 8.780107 39 H 7.115400 9.737013 9.783818 5.805841 7.448807 40 H 4.918650 7.365357 7.994595 3.638746 5.615862 41 H 6.570627 4.507643 2.585363 2.258271 3.774905 42 H 8.864409 4.503506 2.589255 5.988863 6.112944 43 H 7.354134 2.554271 4.505625 5.761816 5.435905 44 H 4.186254 2.294824 6.136806 3.358537 2.074346 45 H 3.532775 3.821734 6.767377 2.726184 2.042324 46 H 4.196420 4.643691 5.470445 2.617547 5.175023 47 H 3.436257 4.390955 6.571118 3.936942 5.960281 48 H 4.593230 3.475724 4.882342 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421708 0.000000 9 N 9.140540 11.220733 7.629017 0.000000 10 C 1.317434 1.358423 5.724888 9.903775 0.000000 11 C 2.200994 1.318668 5.659999 11.303660 2.087024 12 C 2.437581 3.602458 3.365352 10.022219 3.475125 13 C 3.303478 4.415653 2.969721 10.005792 4.296300 14 C 4.612444 5.899011 2.477097 10.046990 5.730591 15 C 5.741402 6.934306 3.180422 10.373500 6.784850 16 C 4.718833 6.436026 1.300248 8.886053 5.988511 17 C 6.051444 8.058596 2.302734 7.749851 7.363951 18 C 5.247947 7.370248 1.381593 6.857718 6.549593 19 C 8.214361 10.353462 6.488913 1.157220 9.063291 20 C 5.621248 7.855841 2.467293 5.384142 6.838734 21 C 6.523822 8.771597 3.729671 4.825820 7.696228 22 C 7.239424 9.484541 4.874556 3.504900 8.302517 23 C 7.161407 9.367053 5.086922 2.591465 8.131476 24 C 6.346321 8.511994 4.253891 3.506460 7.319876 25 C 5.523829 7.717475 2.875533 4.827909 6.632523 26 C 4.034173 4.378968 4.429816 11.345652 4.667257 27 C 4.409650 4.486977 5.192895 11.526329 4.793369 28 C 5.493271 5.065060 6.538874 12.842702 5.642460 29 C 6.183159 5.524646 7.208201 13.923974 6.315788 30 C 5.922269 5.433298 6.683942 13.784516 6.220321 31 C 4.914844 4.879245 5.358007 12.559789 5.444256 32 H 2.098004 2.150684 6.344547 9.601176 1.080948 33 H 3.229866 2.145189 6.157197 12.251862 3.146155 34 H 3.230473 5.010923 1.933013 8.156671 4.366455 35 H 5.091318 6.136742 3.316961 10.938492 6.148907 36 H 6.924931 8.953025 3.344975 7.700965 8.222022 37 H 6.892890 9.094225 4.065643 5.629524 8.089897 38 H 8.066755 10.291187 5.831110 3.485881 9.097224 39 H 6.604241 8.657395 4.894091 3.488858 7.457321 40 H 5.119184 7.208119 2.530724 5.641237 6.206026 41 H 4.202002 4.550495 4.944997 10.729437 4.595766 42 H 7.129338 6.249627 8.280944 14.926801 7.140278 43 H 6.715140 6.103016 7.438729 14.689733 6.986879 44 H 3.263698 3.958507 4.077602 10.951250 4.120688 45 H 2.520372 4.181392 2.755495 9.195461 3.746157 46 H 5.635924 6.957627 3.005704 9.656272 6.662361 47 H 6.638056 7.923499 3.472887 10.549275 7.743676 48 H 6.092838 6.951966 4.187343 11.338532 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799421 2.545197 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481719 17 C 7.236340 4.808033 4.826087 3.916754 4.665901 18 C 6.680742 4.390957 4.277089 3.673235 4.351178 19 C 10.349750 8.951817 8.927773 8.921263 9.276822 20 C 7.383731 5.363036 5.287828 4.937674 5.488933 21 C 8.362285 6.396931 6.525164 6.143798 6.775062 22 C 9.233747 7.471595 7.589843 7.341020 7.892036 23 C 9.233187 7.660970 7.624628 7.539662 7.941798 24 C 8.356045 6.823523 6.599962 6.600224 6.884436 25 C 7.388639 5.631537 5.348165 5.240417 5.573903 26 C 3.311825 2.515272 1.525467 2.537207 2.998825 27 C 3.728495 3.582607 2.535950 3.621159 3.663566 28 C 4.389195 4.717835 3.805916 4.764108 4.653953 29 C 4.697237 5.075125 4.347948 5.118543 5.094462 30 C 4.367897 4.385601 3.844190 4.417132 4.637189 31 C 3.678108 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633789 7.634828 33 H 1.080397 2.862561 3.591013 4.876493 5.919294 34 H 4.378162 2.658184 1.930825 2.489938 3.085998 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159774 5.769107 5.885543 4.952577 5.662555 37 H 8.604606 6.548538 6.813253 6.306125 7.047894 38 H 10.066939 8.330083 8.549210 8.270337 8.869594 39 H 8.604198 7.280117 6.942035 7.076630 7.227352 40 H 6.845703 5.148826 4.635754 4.618395 4.802834 41 H 4.016000 3.827847 2.732285 3.865170 3.817036 42 H 5.527466 6.121989 5.430737 6.168617 6.057673 43 H 5.013231 5.061996 4.689608 5.088483 5.348193 44 H 2.726001 1.089814 2.184532 2.816714 4.228147 45 H 3.299220 1.089354 2.176918 2.735602 4.181210 46 H 6.069619 4.220291 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512143 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295907 6.771166 27 C 4.878296 7.245450 6.566107 10.540947 7.384105 28 C 6.127901 8.532493 7.914708 11.877401 8.761553 29 C 6.575930 8.988851 8.556218 12.919436 9.553524 30 C 5.869397 8.216843 7.963502 12.729697 9.095426 31 C 4.530375 6.859197 6.612004 11.484813 7.766190 32 H 6.772555 7.962711 7.060487 8.854787 7.138069 33 H 5.741493 7.651101 7.229804 11.268224 8.081977 34 H 2.451168 4.201298 3.186768 7.100561 3.790041 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672084 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786970 6.927984 42 H 7.639254 10.054215 9.631882 13.937844 10.623507 43 H 6.509481 8.771560 8.658743 13.616882 9.865588 44 H 3.391319 5.163532 5.013870 9.865010 6.126698 45 H 2.566224 3.952362 3.545706 8.111448 4.479861 46 H 2.769555 4.794072 4.199599 8.596573 5.102669 47 H 2.685485 4.465475 4.391185 9.443543 5.585741 48 H 3.436835 5.699228 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075595 9.032091 7.931296 6.723580 27 C 8.708497 9.616672 9.375172 8.161166 7.077491 28 C 10.088626 10.998326 10.734664 9.499884 8.439011 29 C 10.842939 11.851614 11.714368 10.535082 9.393703 30 C 10.318471 11.425875 11.450524 10.366120 9.137305 31 C 8.964453 10.094438 10.178189 9.144785 7.885519 32 H 7.904208 8.342033 8.066667 7.310037 6.814886 33 H 9.087705 10.044231 10.101190 9.207085 8.159294 34 H 5.113539 6.002986 5.845741 4.732425 3.546457 35 H 6.797440 8.066001 8.394745 7.543186 6.170654 36 H 2.929043 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271297 9.065225 8.692091 7.425253 6.442470 42 H 11.919786 12.917794 12.752300 11.552661 10.432635 43 H 11.041164 12.200669 12.309053 11.271462 10.010179 44 H 7.081478 8.234125 8.545224 7.775782 6.546566 45 H 5.411419 6.506038 6.802102 6.089284 4.906393 46 H 6.455907 7.444829 7.324652 6.170911 4.939776 47 H 6.780479 7.938248 8.093225 7.130919 5.817626 48 H 7.837399 8.942070 8.944589 7.837207 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628047 6.451518 7.214100 7.222860 33 H 3.154576 3.663388 4.068284 4.068379 3.605789 34 H 3.200855 3.616628 4.999224 5.880400 5.636753 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028796 9.212817 37 H 8.334121 9.147339 10.513010 11.153245 10.504683 38 H 10.051027 10.637743 12.021079 12.844281 12.372087 39 H 8.156046 8.202215 9.488770 10.616716 10.588989 40 H 5.909371 6.146847 7.486512 8.491053 8.327087 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913686 4.968191 4.034058 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649658 4.729936 5.436239 5.220045 47 H 4.008904 4.725185 5.635942 5.959919 5.408478 48 H 2.672602 3.194834 3.928992 4.239614 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996793 4.958487 0.000000 35 H 2.825994 7.126517 4.790437 3.490808 0.000000 36 H 7.857973 8.771430 8.579793 5.241503 5.210259 37 H 9.129036 8.364903 9.264285 5.641457 6.806731 38 H 11.025359 9.094085 10.880894 7.025229 8.932638 39 H 9.443125 7.358037 9.480506 5.016882 8.082116 40 H 7.133612 6.456029 7.577539 2.763013 5.631869 41 H 3.363282 5.287721 4.219905 3.180649 4.520110 42 H 3.383830 7.994887 4.832776 6.932984 6.050647 43 H 2.132291 8.009858 4.112016 6.554897 4.560613 44 H 2.795303 5.157570 2.687346 3.642215 2.566845 45 H 4.096928 4.596038 3.788583 2.556635 3.026864 46 H 4.243607 7.405488 6.247116 2.661310 3.059937 47 H 4.431360 8.590072 6.841755 3.892252 2.515895 48 H 3.072646 7.889574 5.747161 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821448 10.108608 7.363623 5.465913 42 H 11.090126 12.235549 13.915611 11.593431 9.509802 43 H 9.718460 11.143410 13.114936 11.547315 9.242510 44 H 6.059218 7.091787 9.038682 8.290313 6.108962 45 H 4.860851 5.513431 7.322374 6.659500 4.598439 46 H 5.801916 6.886821 8.469246 6.397729 4.060285 47 H 5.352700 6.962120 8.866997 7.550213 5.159900 48 H 6.692478 8.111261 9.929695 8.104832 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967126 4.508139 0.000000 45 H 4.571878 7.185463 6.066506 1.770685 0.000000 46 H 3.490949 6.390442 6.053684 4.763554 4.408175 47 H 4.893988 6.873575 5.987128 4.914534 4.827102 48 H 3.557202 5.135112 4.549722 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782726128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000009 -0.000005 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000196 -0.000000112 2 9 0.000000132 0.000000752 0.000000427 3 9 0.000000007 0.000000667 0.000000193 4 8 -0.000000117 0.000000107 -0.000000075 5 7 0.000000415 -0.000000465 0.000000770 6 7 -0.000000004 -0.000000128 0.000000198 7 7 0.000000846 -0.000000197 0.000000678 8 7 -0.000000099 -0.000000108 -0.000000132 9 7 -0.000000469 -0.000001479 -0.000000701 10 6 0.000000299 -0.000000181 0.000000467 11 6 0.000000399 0.000000062 0.000000537 12 6 0.000000317 0.000000365 0.000000375 13 6 0.000000145 0.000000099 0.000000117 14 6 -0.000000051 0.000000398 -0.000000072 15 6 -0.000000170 0.000000477 -0.000000269 16 6 -0.000000104 0.000000228 -0.000000114 17 6 -0.000000050 -0.000000140 -0.000000124 18 6 -0.000000195 -0.000000204 -0.000000235 19 6 -0.000000354 -0.000001292 -0.000000551 20 6 -0.000000215 -0.000000502 -0.000000450 21 6 -0.000000208 -0.000000660 -0.000000296 22 6 -0.000000384 -0.000000874 -0.000000351 23 6 -0.000000385 -0.000000984 -0.000000590 24 6 -0.000000346 -0.000000843 -0.000000600 25 6 -0.000000392 -0.000000541 -0.000000408 26 6 0.000000117 0.000000469 0.000000200 27 6 -0.000000070 0.000000502 0.000000244 28 6 0.000000275 0.000000644 -0.000000021 29 6 0.000000160 0.000000869 0.000000408 30 6 0.000000180 0.000000891 0.000000432 31 6 0.000000458 0.000000580 0.000000170 32 1 0.000000355 -0.000000541 0.000000531 33 1 0.000000430 0.000000257 0.000000539 34 1 -0.000000090 0.000000002 -0.000000119 35 1 0.000000081 0.000000489 0.000000102 36 1 -0.000000196 -0.000000183 -0.000000228 37 1 -0.000000173 -0.000000608 -0.000000268 38 1 -0.000000272 -0.000001058 -0.000000449 39 1 -0.000000418 -0.000000887 -0.000000584 40 1 -0.000000309 -0.000000442 -0.000000400 41 1 0.000000035 0.000000279 0.000000035 42 1 0.000000260 0.000001016 0.000000356 43 1 0.000000344 0.000001035 0.000000478 44 1 0.000000344 0.000000234 0.000000464 45 1 0.000000183 -0.000000040 0.000000195 46 1 -0.000000261 0.000000406 -0.000000313 47 1 -0.000000250 0.000000622 -0.000000307 48 1 -0.000000157 0.000000713 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000076 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 3.64D-12 DEPred=-1.79D-11 R=-2.04D-01 Trust test=-2.04D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.19988742D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26184 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07763 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 0.00001 0.00001 1.25576 D6 -0.85314 0.00000 0.00000 0.00001 0.00001 -0.85313 D7 -2.95111 -0.00000 0.00000 0.00001 0.00001 -2.95110 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 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0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 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 0.000028 0.000004 NO Predicted change in Energy=-3.311854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927027 6.670897 2 9 0 -1.997770 10.815079 2.821730 3 9 0 2.359752 9.388045 -0.061905 4 8 0 1.085622 8.421257 4.461241 5 7 0 1.126761 11.192989 5.092117 6 7 0 2.133628 10.914675 5.950938 7 7 0 2.715849 12.606066 4.574928 8 7 0 -0.490483 7.381939 6.489617 9 7 0 3.766040 4.254060 11.994186 10 6 0 3.058679 11.785225 5.601573 11 6 0 1.495619 12.200599 4.282491 12 6 0 -0.102829 10.428011 5.112362 13 6 0 -0.055582 9.191736 4.175585 14 6 0 -1.349485 8.336416 4.371341 15 6 0 -1.363212 7.113829 3.443059 16 6 0 -1.475575 7.878478 5.801368 17 6 0 -2.192668 7.231322 8.033141 18 6 0 -0.873231 7.015053 7.765430 19 6 0 2.984011 4.723193 11.281793 20 6 0 0.122019 6.432877 8.683166 21 6 0 -0.114125 6.374146 10.060770 22 6 0 0.817864 5.812408 10.915233 23 6 0 2.013705 5.303859 10.399527 24 6 0 2.264828 5.364866 9.026402 25 6 0 1.323767 5.925776 8.179821 26 6 0 0.065308 9.651162 2.725977 27 6 0 1.174698 9.300942 1.960742 28 6 0 1.276532 9.742009 0.653132 29 6 0 0.310461 10.530595 0.055133 30 6 0 -0.801528 10.887469 0.807224 31 6 0 -0.900514 10.445484 2.112994 32 1 0 4.012292 11.835299 6.108094 33 1 0 0.851281 12.602800 3.514168 34 1 0 0.925565 7.985666 5.320500 35 1 0 -2.207854 8.969388 4.137411 36 1 0 -2.742823 7.006219 8.933929 37 1 0 -1.027292 6.785556 10.475288 38 1 0 0.628446 5.772846 11.981486 39 1 0 3.192696 4.971028 8.628273 40 1 0 1.513341 5.968178 7.114565 41 1 0 1.952445 8.686523 2.392900 42 1 0 0.429444 10.854599 -0.971506 43 1 0 -1.592434 11.502702 0.395379 44 1 0 -0.928577 11.082725 4.834541 45 1 0 -0.245248 10.104510 6.142777 46 1 0 -0.478082 6.499651 3.616354 47 1 0 -2.251505 6.506129 3.627334 48 1 0 -1.372644 7.422597 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650602 4.233874 4.797597 0.000000 5 N 5.476882 3.880743 5.598396 2.842921 0.000000 6 N 5.963080 5.183659 6.207739 3.087823 1.352337 7 N 7.660935 5.338496 5.655324 4.492571 2.188486 8 N 2.551573 5.245166 7.420967 2.771028 4.369507 9 N 9.342945 12.665008 13.178952 9.016398 10.136720 10 C 7.242456 5.851187 6.189504 4.063200 2.083890 11 C 6.630853 4.032028 5.246996 3.805716 1.344183 12 C 4.116095 2.997935 5.823991 2.421453 1.448272 13 C 4.044520 2.870585 4.881464 1.406266 2.498595 14 C 2.846560 2.994218 5.875205 2.438242 3.848548 15 C 3.699067 3.806306 5.596185 2.956831 5.055582 16 C 1.735330 4.215989 7.167042 2.941135 4.273310 17 C 1.718775 6.327725 9.534451 4.992153 5.946683 18 C 2.540405 6.336005 8.794910 4.090498 5.348057 19 C 8.188603 11.554302 12.281288 7.987458 9.144383 20 C 3.985330 7.619294 9.498249 4.765169 6.046801 21 C 4.700656 8.699064 10.847683 6.081512 7.031967 22 C 6.073186 9.922666 11.647324 6.966476 7.934403 23 C 6.759168 10.192570 11.235741 6.770727 7.977288 24 C 6.291672 9.293682 9.939432 5.618963 7.123259 25 C 4.977409 7.977909 8.999257 4.484638 6.108704 26 C 5.271428 2.370688 3.620220 2.358993 3.017040 27 C 6.426981 3.619180 2.345856 2.652221 3.658914 28 C 7.589228 4.071283 1.345338 4.035161 4.672511 29 C 7.832711 3.614266 2.349193 4.946106 5.145514 30 C 6.919365 2.344028 3.605184 4.795350 4.708710 31 C 5.605983 1.357526 4.059273 3.681914 3.680187 32 H 8.027158 6.925451 6.840236 4.788862 3.125869 33 H 6.817632 3.434022 5.039686 4.293852 2.133864 34 H 4.129592 4.774444 5.744026 0.976566 3.221732 35 H 2.845341 2.276341 6.218726 3.354444 4.120136 36 H 2.454349 7.240270 10.612936 6.055102 6.874754 37 H 4.424473 8.703783 11.370025 6.580933 7.283128 38 H 6.770440 10.780643 12.692926 7.986061 8.780073 39 H 7.115397 9.737033 9.783815 5.805859 7.448845 40 H 4.918645 7.365377 7.994600 3.638773 5.615905 41 H 6.570624 4.507643 2.585363 2.258270 3.774904 42 H 8.864413 4.503506 2.589255 5.988862 6.112960 43 H 7.354139 2.554271 4.505625 5.761816 5.435926 44 H 4.186268 2.294824 6.136794 3.358536 2.074348 45 H 3.532756 3.821727 6.767380 2.726192 2.042323 46 H 4.196425 4.643684 5.470440 2.617551 5.175019 47 H 3.436265 4.390949 6.571120 3.936944 5.960279 48 H 4.593234 3.475712 4.882347 3.362101 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433549 6.421691 0.000000 9 N 9.140536 11.220708 7.629016 0.000000 10 C 1.317434 1.358422 5.724867 9.903753 0.000000 11 C 2.200994 1.318668 5.659991 11.303651 2.087024 12 C 2.437580 3.602458 3.365363 10.022241 3.475125 13 C 3.303489 4.415649 2.969723 10.005797 4.296306 14 C 4.612443 5.899009 2.477096 10.046989 5.730590 15 C 5.741410 6.934302 3.180418 10.373489 6.784854 16 C 4.718815 6.436015 1.300248 8.886052 5.988494 17 C 6.051404 8.058576 2.302734 7.749850 7.363912 18 C 5.247917 7.370225 1.381593 6.857718 6.549560 19 C 8.214354 10.353436 6.488912 1.157220 9.063265 20 C 5.621223 7.855816 2.467293 5.384142 6.838700 21 C 6.523766 8.771548 3.729668 4.825820 7.696162 22 C 7.239377 9.484493 4.874553 3.504900 8.302456 23 C 7.161395 9.367027 5.086921 2.591465 8.131448 24 C 6.346343 8.511993 4.253892 3.506460 7.319882 25 C 5.523849 7.717476 2.875535 4.827909 6.632529 26 C 4.034202 4.378978 4.429816 11.345652 4.667284 27 C 4.409688 4.486977 5.192891 11.526321 4.793401 28 C 5.493315 5.065071 6.538871 12.842692 5.642503 29 C 6.183201 5.524674 7.208199 13.923968 6.315836 30 C 5.922304 5.433334 6.683943 13.784517 6.220366 31 C 4.914873 4.879274 5.358009 12.559793 5.444290 32 H 2.098004 2.150684 6.344522 9.601141 1.080948 33 H 3.229865 2.145189 6.157193 12.251856 3.146155 34 H 3.230474 5.010897 1.933007 8.156670 4.366443 35 H 5.091315 6.136750 3.316962 10.938493 6.148908 36 H 6.924885 8.953004 3.344976 7.700964 8.221978 37 H 6.892807 9.094158 4.065638 5.629525 8.089806 38 H 8.066690 10.291125 5.831107 3.485881 9.097144 39 H 6.604293 8.657413 4.894093 3.488858 7.457356 40 H 5.119240 7.208144 2.530729 5.641237 6.206066 41 H 4.202038 4.550478 4.944990 10.729424 4.595790 42 H 7.129382 6.249657 8.280942 14.926793 7.140329 43 H 6.715174 6.103061 7.438731 14.689737 6.986925 44 H 3.263692 3.958511 4.077625 10.951283 4.120686 45 H 2.520362 4.181391 2.755510 9.195498 3.746150 46 H 5.635934 6.957612 3.005699 9.656258 6.662362 47 H 6.638058 7.923495 3.472881 10.549259 7.743677 48 H 6.092855 6.951968 4.187340 11.338522 6.995850 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386873 1.551825 0.000000 14 C 4.799419 2.545198 1.563355 0.000000 15 C 5.895150 3.919049 2.562067 1.535127 0.000000 16 C 5.460377 2.976455 2.526697 1.506845 2.481720 17 C 7.236335 4.808035 4.826085 3.916755 4.665903 18 C 6.680733 4.390965 4.277089 3.673235 4.351176 19 C 10.349741 8.951839 8.927777 8.921262 9.276812 20 C 7.383721 5.363049 5.287829 4.937674 5.488928 21 C 8.362257 6.396929 6.525155 6.143796 6.775061 22 C 9.233721 7.471598 7.589837 7.341018 7.892032 23 C 9.233177 7.660990 7.624631 7.539660 7.941789 24 C 8.356053 6.823558 6.599975 6.600225 6.884423 25 C 7.388648 5.631572 5.348178 5.240418 5.573890 26 C 3.311820 2.515273 1.525467 2.537207 2.998823 27 C 3.728474 3.582606 2.535950 3.621160 3.663566 28 C 4.389181 4.717835 3.805916 4.764109 4.653952 29 C 4.697240 5.075125 4.347948 5.118544 5.094459 30 C 4.367915 4.385601 3.844191 4.417133 4.637184 31 C 3.678124 3.103677 2.557356 3.122479 3.617055 32 H 3.130481 4.461632 5.222127 6.633788 7.634837 33 H 1.080397 2.862561 3.590992 4.876489 5.919277 34 H 4.378136 2.658188 1.930825 2.489936 3.085999 35 H 4.917060 2.740299 2.164063 1.091867 2.153751 36 H 8.159770 5.769108 5.885541 4.952578 5.662558 37 H 8.604563 6.548518 6.813236 6.306120 7.047897 38 H 10.066902 8.330078 8.549199 8.270333 8.869593 39 H 8.604219 7.280164 6.942055 7.076632 7.227334 40 H 6.845731 5.148877 4.635780 4.618398 4.802815 41 H 4.015965 3.827846 2.732284 3.865171 3.817038 42 H 5.527471 6.121988 5.430737 6.168618 6.057669 43 H 5.013260 5.061997 4.689609 5.088483 5.348186 44 H 2.726010 1.089814 2.184533 2.816724 4.228152 45 H 3.299223 1.089354 2.176919 2.735595 4.181207 46 H 6.069600 4.220292 2.781828 2.168653 1.091192 47 H 6.848150 4.712035 3.512142 2.171897 1.091935 48 H 5.883312 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431840 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027602 2.501118 3.716853 1.398931 22 C 5.973284 4.402622 3.771925 2.452131 2.418947 23 C 6.320348 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933508 3.763055 2.452704 2.418695 25 C 4.160096 3.753836 2.486975 3.718178 1.398108 26 C 3.869723 6.254604 5.764201 10.295907 6.771165 27 C 4.878295 7.245448 6.566103 10.540939 7.384099 28 C 6.127901 8.532492 7.914704 11.877391 8.761547 29 C 6.575930 8.988852 8.556216 12.919430 9.553520 30 C 5.869399 8.216846 7.963503 12.729698 9.095428 31 C 4.530377 6.859201 6.612006 11.484817 7.766193 32 H 6.772532 7.962658 7.060443 8.854749 7.138023 33 H 5.741495 7.651112 7.229805 11.268218 8.081974 34 H 2.451163 4.201290 3.186761 7.100560 3.790035 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820889 2.742425 2.723919 4.581959 2.158009 38 H 6.859625 5.067077 4.644701 2.672084 3.401621 39 H 6.183641 5.870713 4.631879 2.673226 3.401334 40 H 3.782506 4.021669 2.686131 4.591149 2.147611 41 H 4.901215 7.149257 6.296215 9.786957 6.927974 42 H 7.639255 10.054217 9.631881 13.937836 10.623504 43 H 6.509483 8.771566 8.658747 13.616887 9.865591 44 H 3.391337 5.163552 5.013893 9.865042 6.126725 45 H 2.566220 3.952357 3.545717 8.111484 4.479883 46 H 2.769556 4.794075 4.199597 8.596561 5.102663 47 H 2.685485 4.465478 4.391182 9.443528 5.585733 48 H 3.436835 5.699230 5.407529 10.257505 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035560 9.075587 9.032091 7.931304 6.723588 27 C 8.708482 9.616658 9.375164 8.161166 7.077494 28 C 10.088612 10.998311 10.734655 9.499882 8.439011 29 C 10.842929 11.851603 11.714362 10.535083 9.393705 30 C 10.318466 11.425871 11.450525 10.366127 9.137312 31 C 8.964449 10.094435 10.178193 9.144795 7.885530 32 H 7.904123 8.341952 8.066626 7.310038 6.814887 33 H 9.087692 10.044217 10.101185 9.207091 8.159302 34 H 5.113524 6.002974 5.845738 4.732434 3.546468 35 H 6.797438 8.066000 8.394746 7.543189 6.170656 36 H 2.929051 4.246085 5.260282 5.270594 4.274715 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271277 9.065206 8.692079 7.425250 6.442469 42 H 11.919775 12.917783 12.752293 11.552661 10.432636 43 H 11.041163 12.200668 12.309056 11.271471 10.010188 44 H 7.081491 8.234143 8.545255 7.775825 6.546608 45 H 5.411421 6.506050 6.802135 6.089335 4.906443 46 H 6.455906 7.444825 7.324641 6.170893 4.939760 47 H 6.780480 7.938245 8.093211 7.130896 5.817604 48 H 7.837398 8.942067 8.944581 7.837195 6.554265 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638071 5.628093 6.451577 7.214162 7.222913 33 H 3.154546 3.663331 4.068229 4.068346 3.605785 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761200 4.036022 4.987794 5.044231 4.092302 36 H 7.308898 8.320942 9.602675 10.028798 9.212821 37 H 8.334105 9.147318 10.512991 11.153229 10.504672 38 H 10.051015 10.637724 12.021060 12.844267 12.372079 39 H 8.156060 8.202222 9.488773 10.616722 10.589000 40 H 5.909389 6.146860 7.486520 8.491062 8.327100 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735548 3.982115 4.913676 4.968179 4.034049 45 H 3.460707 4.489030 5.708189 6.127787 5.421310 46 H 3.319649 3.649653 4.729930 5.436230 5.220036 47 H 4.008903 4.725186 5.635942 5.959918 5.408475 48 H 2.672600 3.194837 3.928994 4.239610 3.854501 31 32 33 34 35 31 C 0.000000 32 H 6.482906 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996784 4.958455 0.000000 35 H 2.825997 7.126517 4.790451 3.490806 0.000000 36 H 7.857977 8.771370 8.579809 5.241494 5.210260 37 H 9.129026 8.364789 9.264263 5.641433 6.806727 38 H 11.025353 9.093981 10.880873 7.025212 8.932636 39 H 9.443140 7.358074 9.480519 5.016901 8.082121 40 H 7.133630 6.456071 7.577558 2.763044 5.631874 41 H 3.363282 5.287761 4.219837 3.180647 4.520113 42 H 3.383830 7.994955 4.832745 6.932982 6.050653 43 H 2.132291 8.009911 4.112032 6.554897 4.560617 44 H 2.795297 5.157566 2.687361 3.642221 2.566853 45 H 4.096924 4.596029 3.788590 2.556647 3.026849 46 H 4.243599 7.405495 6.247085 2.661312 3.059937 47 H 4.431357 8.590074 6.841746 3.892251 2.515896 48 H 3.072638 7.889595 5.747140 3.761493 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.708956 2.456763 0.000000 39 H 6.282182 4.950988 4.296781 0.000000 40 H 4.743685 4.291548 4.950568 2.471003 0.000000 41 H 8.225206 8.821423 10.108584 7.363627 5.465924 42 H 11.090129 12.235534 13.915596 11.593435 9.509810 43 H 9.718467 11.143403 13.114932 11.547328 9.242524 44 H 6.059239 7.091786 9.038692 8.290364 6.109015 45 H 4.860845 5.513411 7.322375 6.659564 4.598506 46 H 5.801920 6.886825 8.469244 6.397706 4.060260 47 H 5.352703 6.962129 8.866999 7.550182 5.159867 48 H 6.692480 8.111263 9.929693 8.104816 5.718809 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472548 5.967114 4.508132 0.000000 45 H 4.571884 7.185462 6.066501 1.770685 0.000000 46 H 3.490947 6.390433 6.053674 4.763559 4.408178 47 H 4.893990 6.873574 5.987124 4.914542 4.827097 48 H 3.557209 5.135109 4.549712 4.420180 4.743268 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302368 0.0724397 0.0654549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781779848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000007 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2586 2501. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000239 -0.000000037 2 9 0.000000417 0.000000650 0.000000319 3 9 0.000000194 0.000000601 0.000000025 4 8 0.000000107 0.000000017 0.000000075 5 7 0.000000243 0.000000497 0.000000015 6 7 0.000000606 -0.000000453 0.000000587 7 7 0.000000120 -0.000000037 0.000000613 8 7 -0.000000205 -0.000000018 -0.000000235 9 7 -0.000000582 -0.000001397 -0.000000789 10 6 0.000000489 -0.000000613 0.000000552 11 6 0.000000431 -0.000000051 0.000000645 12 6 0.000000143 -0.000000248 0.000000219 13 6 -0.000000023 0.000000511 0.000000072 14 6 -0.000000001 0.000000336 0.000000057 15 6 -0.000000191 0.000000614 -0.000000141 16 6 -0.000000034 0.000000080 -0.000000080 17 6 -0.000000251 -0.000000065 -0.000000287 18 6 -0.000000110 -0.000000255 -0.000000220 19 6 -0.000000255 -0.000001361 -0.000000475 20 6 -0.000000256 -0.000000477 -0.000000181 21 6 -0.000000270 -0.000000696 -0.000000471 22 6 -0.000000281 -0.000000964 -0.000000503 23 6 -0.000000458 -0.000000942 -0.000000523 24 6 -0.000000380 -0.000000752 -0.000000559 25 6 -0.000000225 -0.000000564 -0.000000429 26 6 0.000000100 0.000000474 0.000000171 27 6 0.000000258 0.000000408 -0.000000031 28 6 -0.000000100 0.000000674 0.000000500 29 6 0.000000277 0.000000881 0.000000186 30 6 0.000000351 0.000000870 0.000000345 31 6 -0.000000044 0.000000799 0.000000499 32 1 0.000000470 -0.000000547 0.000000483 33 1 0.000000546 0.000000256 0.000000767 34 1 -0.000000028 -0.000000120 -0.000000071 35 1 -0.000000005 0.000000555 0.000000062 36 1 -0.000000122 -0.000000181 -0.000000222 37 1 -0.000000183 -0.000000671 -0.000000266 38 1 -0.000000309 -0.000001111 -0.000000408 39 1 -0.000000383 -0.000000836 -0.000000573 40 1 -0.000000287 -0.000000373 -0.000000424 41 1 -0.000000032 0.000000323 -0.000000013 42 1 0.000000229 0.000001023 0.000000396 43 1 0.000000316 0.000001055 0.000000499 44 1 0.000000257 0.000000275 0.000000360 45 1 0.000000212 -0.000000032 0.000000332 46 1 -0.000000248 0.000000376 -0.000000332 47 1 -0.000000260 0.000000583 -0.000000312 48 1 -0.000000141 0.000000672 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000082 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 5.50D-11 DEPred=-3.31D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.30399884D-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= 2.84207048D-03 Quartic linear search produced a step of -0.83618. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 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-3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 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 0.000025 0.000004 NO Predicted change in Energy=-3.204006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927030 6.670898 2 9 0 -1.997757 10.815087 2.821743 3 9 0 2.359751 9.388039 -0.061905 4 8 0 1.085624 8.421242 4.461241 5 7 0 1.126766 11.192992 5.092104 6 7 0 2.133664 10.914668 5.950888 7 7 0 2.715826 12.606095 4.574897 8 7 0 -0.490486 7.381936 6.489621 9 7 0 3.766032 4.254059 11.994194 10 6 0 3.058696 11.785234 5.601512 11 6 0 1.495590 12.200623 4.282490 12 6 0 -0.102816 10.428001 5.112369 13 6 0 -0.055576 9.191730 4.175588 14 6 0 -1.349483 8.336415 4.371344 15 6 0 -1.363215 7.113828 3.443062 16 6 0 -1.475575 7.878477 5.801370 17 6 0 -2.192673 7.231324 8.033143 18 6 0 -0.873236 7.015051 7.765433 19 6 0 2.984004 4.723191 11.281801 20 6 0 0.122013 6.432873 8.683171 21 6 0 -0.114145 6.374118 10.060772 22 6 0 0.817845 5.812380 10.915235 23 6 0 2.013698 5.303857 10.399534 24 6 0 2.264833 5.364888 9.026413 25 6 0 1.323773 5.925796 8.179830 26 6 0 0.065315 9.651159 2.725982 27 6 0 1.174702 9.300936 1.960744 28 6 0 1.276535 9.742006 0.653136 29 6 0 0.310467 10.530599 0.055141 30 6 0 -0.801519 10.887476 0.807234 31 6 0 -0.900504 10.445487 2.113003 32 1 0 4.012324 11.835305 6.108004 33 1 0 0.851225 12.602835 3.514195 34 1 0 0.925568 7.985654 5.320500 35 1 0 -2.207849 8.969391 4.137413 36 1 0 -2.742829 7.006223 8.933931 37 1 0 -1.027322 6.785507 10.475287 38 1 0 0.628416 5.772800 11.981486 39 1 0 3.192711 4.971068 8.628287 40 1 0 1.513357 5.968217 7.114576 41 1 0 1.952446 8.686512 2.392899 42 1 0 0.429450 10.854605 -0.971498 43 1 0 -1.592423 11.502714 0.395393 44 1 0 -0.928574 11.082709 4.834563 45 1 0 -0.245216 10.104498 6.142786 46 1 0 -0.478089 6.499645 3.616360 47 1 0 -2.251512 6.506133 3.627335 48 1 0 -1.372641 7.422596 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476891 3.880721 5.598386 2.842935 0.000000 6 N 5.963113 5.183638 6.207689 3.087817 1.352338 7 N 7.660943 5.338456 5.655317 4.492602 2.188487 8 N 2.551573 5.245162 7.420970 2.771030 4.369520 9 N 9.342947 12.665000 13.178957 9.016395 10.136733 10 C 7.242483 5.851155 6.189456 4.063210 2.083890 11 C 6.630849 4.031992 5.247016 3.805752 1.344183 12 C 4.116095 2.997934 5.823991 2.421454 1.448272 13 C 4.044521 2.870584 4.881465 1.406266 2.498596 14 C 2.846560 2.994217 5.875205 2.438242 3.848550 15 C 3.699065 3.806310 5.596187 2.956828 5.055583 16 C 1.735330 4.215986 7.167044 2.941136 4.273318 17 C 1.718774 6.327720 9.534453 4.992156 5.946696 18 C 2.540405 6.336000 8.794914 4.090500 5.348073 19 C 8.188605 11.554294 12.281293 7.987457 9.144397 20 C 3.985330 7.619289 9.498254 4.765170 6.046818 21 C 4.700655 8.699066 10.847694 6.081522 7.032003 22 C 6.073186 9.922666 11.647335 6.966484 7.934435 23 C 6.759169 10.192563 11.235747 6.770726 7.977303 24 C 6.291674 9.293669 9.939430 5.618953 7.123256 25 C 4.977411 7.977896 8.999254 4.484626 6.108700 26 C 5.271427 2.370688 3.620220 2.358993 3.017028 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589227 4.071283 1.345338 4.035162 4.672497 29 C 7.832709 3.614266 2.349193 4.946107 5.145494 30 C 6.919362 2.344028 3.605184 4.795351 4.708687 31 C 5.605980 1.357526 4.059273 3.681914 3.680167 32 H 8.027196 6.925419 6.840167 4.788865 3.125870 33 H 6.817611 3.433981 5.039749 4.293898 2.133865 34 H 4.129596 4.774443 5.744028 0.976566 3.221749 35 H 2.845342 2.276340 6.218723 3.354444 4.120133 36 H 2.454349 7.240264 10.612937 6.055104 6.874768 37 H 4.424472 8.703792 11.370042 6.580951 7.283177 38 H 6.770440 10.780647 12.692941 7.986074 8.780115 39 H 7.115399 9.737015 9.783808 5.805841 7.448829 40 H 4.918648 7.365358 7.994589 3.638747 5.615881 41 H 6.570626 4.507643 2.585363 2.258271 3.774904 42 H 8.864411 4.503506 2.589255 5.988862 6.112939 43 H 7.354135 2.554271 4.505625 5.761816 5.435900 44 H 4.186246 2.294824 6.136806 3.358537 2.074346 45 H 3.532771 3.821736 6.767375 2.726184 2.042324 46 H 4.196422 4.643689 5.470448 2.617548 5.175026 47 H 3.436264 4.390951 6.571120 3.936942 5.960282 48 H 4.593235 3.475720 4.882344 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421716 0.000000 9 N 9.140563 11.220758 7.629016 0.000000 10 C 1.317434 1.358423 5.724898 9.903803 0.000000 11 C 2.200994 1.318668 5.660006 11.303680 2.087024 12 C 2.437581 3.602459 3.365357 10.022228 3.475125 13 C 3.303479 4.415654 2.969722 10.005792 4.296302 14 C 4.612446 5.899011 2.477096 10.046988 5.730594 15 C 5.741405 6.934307 3.180418 10.373491 6.784853 16 C 4.718837 6.436028 1.300248 8.886052 5.988514 17 C 6.051446 8.058597 2.302734 7.749851 7.363952 18 C 5.247955 7.370255 1.381593 6.857718 6.549602 19 C 8.214383 10.353485 6.488912 1.157220 9.063317 20 C 5.621262 7.855854 2.467293 5.384142 6.838749 21 C 6.523832 8.771607 3.729671 4.825820 7.696238 22 C 7.239437 9.484555 4.874555 3.504901 8.302532 23 C 7.161427 9.367073 5.086921 2.591465 8.131499 24 C 6.346347 8.512019 4.253890 3.506460 7.319905 25 C 5.523852 7.717496 2.875532 4.827909 6.632548 26 C 4.034172 4.378965 4.429816 11.345649 4.667256 27 C 4.409648 4.486974 5.192893 11.526321 4.793367 28 C 5.493268 5.065054 6.538873 12.842693 5.642456 29 C 6.183154 5.524639 7.208200 13.923968 6.315782 30 C 5.922265 5.433291 6.683942 13.784514 6.220316 31 C 4.914842 4.879240 5.358008 12.559788 5.444252 32 H 2.098004 2.150684 6.344559 9.601208 1.080948 33 H 3.229866 2.145189 6.157202 12.251879 3.146155 34 H 3.230481 5.010931 1.933010 8.156668 4.366464 35 H 5.091319 6.136740 3.316961 10.938492 6.148906 36 H 6.924931 8.953025 3.344975 7.700966 8.222022 37 H 6.892893 9.094229 4.065643 5.629525 8.089900 38 H 8.066764 10.291199 5.831110 3.485881 9.097235 39 H 6.604273 8.657426 4.894090 3.488858 7.457357 40 H 5.119212 7.208143 2.530722 5.641237 6.206055 41 H 4.202000 4.550494 4.944994 10.729427 4.595766 42 H 7.129333 6.249618 8.280943 14.926794 7.140271 43 H 6.715136 6.103008 7.438729 14.689732 6.986873 44 H 3.263697 3.958507 4.077605 10.951261 4.120688 45 H 2.520371 4.181391 2.755503 9.195472 3.746156 46 H 5.635930 6.957631 3.005698 9.656259 6.662367 47 H 6.638060 7.923500 3.472884 10.549266 7.743680 48 H 6.092840 6.951964 4.187339 11.338521 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799420 2.545197 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526697 1.506845 2.481719 17 C 7.236340 4.808032 4.826085 3.916754 4.665902 18 C 6.680747 4.390960 4.277088 3.673235 4.351176 19 C 10.349769 8.951827 8.927773 8.921262 9.276814 20 C 7.383742 5.363042 5.287828 4.937674 5.488929 21 C 8.362293 6.396936 6.525163 6.143798 6.775059 22 C 9.233758 7.471601 7.589842 7.341020 7.892031 23 C 9.233204 7.660979 7.624628 7.539660 7.941791 24 C 8.356065 6.823534 6.599963 6.600222 6.884427 25 C 7.388656 5.631547 5.348166 5.240415 5.573894 26 C 3.311822 2.515272 1.525467 2.537207 2.998825 27 C 3.728493 3.582606 2.535950 3.621160 3.663568 28 C 4.389190 4.717834 3.805916 4.764108 4.653954 29 C 4.697231 5.075125 4.347948 5.118543 5.094462 30 C 4.367890 4.385600 3.844190 4.417132 4.637188 31 C 3.678103 3.103676 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222119 6.633792 7.634833 33 H 1.080397 2.862561 3.591012 4.876490 5.919291 34 H 4.378168 2.658186 1.930825 2.489938 3.085997 35 H 4.917048 2.740301 2.164064 1.091867 2.153751 36 H 8.159773 5.769105 5.885541 4.952577 5.662557 37 H 8.604609 6.548539 6.813252 6.306126 7.047894 38 H 10.066948 8.330088 8.549208 8.270337 8.869590 39 H 8.604222 7.280130 6.942037 7.076627 7.227340 40 H 6.845723 5.148838 4.635756 4.618392 4.802823 41 H 4.015999 3.827846 2.732285 3.865172 3.817039 42 H 5.527459 6.121988 5.430737 6.168617 6.057673 43 H 5.013225 5.061996 4.689608 5.088482 5.348190 44 H 2.726002 1.089814 2.184531 2.816712 4.228144 45 H 3.299220 1.089354 2.176919 2.735604 4.181212 46 H 6.069621 4.220292 2.781830 2.168653 1.091192 47 H 6.848154 4.712035 3.512143 2.171897 1.091935 48 H 5.883315 4.245124 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598170 2.533344 1.473666 4.226924 0.000000 21 C 4.717954 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434246 2.792679 24 C 5.541632 4.933511 3.763055 2.452704 2.418696 25 C 4.160094 3.753839 2.486975 3.718178 1.398108 26 C 3.869723 6.254603 5.764201 10.295904 6.771165 27 C 4.878296 7.245449 6.566105 10.540940 7.384102 28 C 6.127901 8.532493 7.914706 11.877394 8.761549 29 C 6.575930 8.988851 8.556217 12.919430 9.553521 30 C 5.869397 8.216843 7.963502 12.729695 9.095426 31 C 4.530375 6.859198 6.612004 11.484813 7.766190 32 H 6.772559 7.962712 7.060497 8.854817 7.138086 33 H 5.741492 7.651100 7.229808 11.268240 8.081985 34 H 2.451166 4.201294 3.186764 7.100558 3.790037 35 H 2.120158 4.265890 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597070 2.932393 37 H 4.820893 2.742419 2.723920 4.581959 2.158009 38 H 6.859627 5.067075 4.644701 2.672084 3.401621 39 H 6.183638 5.870717 4.631879 2.673226 3.401334 40 H 3.782502 4.021674 2.686131 4.591149 2.147611 41 H 4.901217 7.149261 6.296220 9.786960 6.927979 42 H 7.639254 10.054215 9.631881 13.937837 10.623505 43 H 6.509481 8.771561 8.658744 13.616882 9.865588 44 H 3.391317 5.163529 5.013871 9.865019 6.126703 45 H 2.566226 3.952362 3.545712 8.111460 4.479870 46 H 2.769554 4.794071 4.199595 8.596561 5.102661 47 H 2.685486 4.465479 4.391185 9.443535 5.585738 48 H 3.436835 5.699230 5.407528 10.257505 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075593 9.032089 7.931294 6.723578 27 C 8.708492 9.616666 9.375166 8.161160 7.077487 28 C 10.088621 10.998320 10.734657 9.499877 8.439006 29 C 10.842937 11.851610 11.714363 10.535077 9.393699 30 C 10.318471 11.425875 11.450523 10.366118 9.137303 31 C 8.964454 10.094438 10.178189 9.144784 7.885519 32 H 7.904219 8.342050 8.066694 7.310071 6.814915 33 H 9.087713 10.044241 10.101204 9.207101 8.159308 34 H 5.113534 6.002981 5.845737 4.732424 3.546456 35 H 6.797442 8.066003 8.394746 7.543185 6.170653 36 H 2.929045 4.246083 5.260284 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271290 9.065217 8.692083 7.425246 6.442465 42 H 11.919783 12.917790 12.752295 11.552655 10.432630 43 H 11.041166 12.200670 12.309052 11.271461 10.010178 44 H 7.081482 8.234131 8.545233 7.775792 6.546574 45 H 5.411425 6.506046 6.802113 6.089298 4.906406 46 H 6.455901 7.444821 7.324641 6.170897 4.939764 47 H 6.780478 7.938245 8.093217 7.130909 5.817617 48 H 7.837396 8.942065 8.944581 7.837196 6.554267 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628045 6.451514 7.214094 7.222854 33 H 3.154572 3.663385 4.068279 4.068371 3.605781 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092299 36 H 7.308898 8.320943 9.602675 10.028796 9.212818 37 H 8.334119 9.147335 10.513006 11.153243 10.504684 38 H 10.051025 10.637737 12.021072 12.844277 12.372087 39 H 8.156044 8.202210 9.488763 10.616711 10.588986 40 H 5.909370 6.146844 7.486507 8.491049 8.327084 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968191 4.034059 45 H 3.460707 4.489026 5.708186 6.127787 5.421314 46 H 3.319654 3.649660 4.729938 5.436239 5.220044 47 H 4.008904 4.725186 5.635943 5.959918 5.408476 48 H 2.672601 3.194834 3.928992 4.239613 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112241 4.160468 0.000000 34 H 4.435466 4.996803 4.958491 0.000000 35 H 2.825995 7.126517 4.790433 3.490807 0.000000 36 H 7.857974 8.771430 8.579791 5.241498 5.210260 37 H 9.129037 8.364906 9.264288 5.641450 6.806734 38 H 11.025360 9.094097 10.880902 7.025223 8.932641 39 H 9.443124 7.358080 9.480525 5.016883 8.082115 40 H 7.133611 6.456063 7.577554 2.763016 5.631867 41 H 3.363282 5.287722 4.219903 3.180649 4.520112 42 H 3.383830 7.994880 4.832768 6.932983 6.050649 43 H 2.132291 8.009852 4.112008 6.554897 4.560613 44 H 2.795304 5.157569 2.687347 3.642215 2.566841 45 H 4.096929 4.596036 3.788583 2.556636 3.026866 46 H 4.243606 7.405497 6.247115 2.661310 3.059937 47 H 4.431358 8.590078 6.841750 3.892252 2.515895 48 H 3.072643 7.889576 5.747155 3.761490 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282190 4.950988 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821442 10.108599 7.363616 5.465909 42 H 11.090127 12.235548 13.915607 11.593424 9.509797 43 H 9.718461 11.143412 13.114938 11.547313 9.242508 44 H 6.059214 7.091788 9.038687 8.290325 6.108971 45 H 4.860850 5.513433 7.322380 6.659516 4.598454 46 H 5.801916 6.886817 8.469238 6.397713 4.060270 47 H 5.352704 6.962122 8.866995 7.550200 5.159888 48 H 6.692480 8.111261 9.929691 8.104818 5.718812 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967126 4.508140 0.000000 45 H 4.571877 7.185463 6.066507 1.770685 0.000000 46 H 3.490953 6.390442 6.053682 4.763553 4.408177 47 H 4.893991 6.873574 5.987125 4.914530 4.827105 48 H 3.557204 5.135111 4.549719 4.420177 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781802349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000010 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3152 1674. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000243 -0.000000043 2 9 0.000000242 0.000000712 0.000000381 3 9 0.000000068 0.000000641 0.000000136 4 8 0.000000067 0.000000258 -0.000000082 5 7 0.000000398 -0.000000012 0.000000442 6 7 0.000000347 -0.000000430 0.000000372 7 7 0.000000273 -0.000000150 0.000000787 8 7 0.000000009 -0.000000101 -0.000000091 9 7 -0.000000503 -0.000001506 -0.000000684 10 6 0.000000479 -0.000000267 0.000000504 11 6 0.000000497 0.000000086 0.000000376 12 6 0.000000172 0.000000199 0.000000264 13 6 0.000000088 0.000000149 0.000000076 14 6 0.000000011 0.000000426 -0.000000014 15 6 -0.000000183 0.000000481 -0.000000257 16 6 -0.000000237 0.000000167 -0.000000102 17 6 -0.000000078 -0.000000199 -0.000000251 18 6 -0.000000220 -0.000000183 -0.000000156 19 6 -0.000000373 -0.000001242 -0.000000613 20 6 -0.000000235 -0.000000479 -0.000000367 21 6 -0.000000192 -0.000000605 -0.000000358 22 6 -0.000000414 -0.000000934 -0.000000411 23 6 -0.000000357 -0.000001011 -0.000000540 24 6 -0.000000308 -0.000000793 -0.000000561 25 6 -0.000000384 -0.000000577 -0.000000422 26 6 0.000000110 0.000000469 0.000000106 27 6 0.000000051 0.000000494 0.000000134 28 6 0.000000120 0.000000665 0.000000177 29 6 0.000000237 0.000000821 0.000000346 30 6 0.000000220 0.000000886 0.000000392 31 6 0.000000208 0.000000699 0.000000292 32 1 0.000000410 -0.000000594 0.000000505 33 1 0.000000505 0.000000234 0.000000729 34 1 -0.000000102 -0.000000107 -0.000000050 35 1 0.000000056 0.000000501 0.000000123 36 1 -0.000000175 -0.000000168 -0.000000250 37 1 -0.000000181 -0.000000661 -0.000000277 38 1 -0.000000307 -0.000001112 -0.000000438 39 1 -0.000000397 -0.000000840 -0.000000579 40 1 -0.000000271 -0.000000386 -0.000000402 41 1 0.000000003 0.000000296 0.000000017 42 1 0.000000248 0.000001012 0.000000358 43 1 0.000000333 0.000001039 0.000000480 44 1 0.000000343 0.000000318 0.000000465 45 1 0.000000149 -0.000000161 0.000000256 46 1 -0.000000238 0.000000398 -0.000000319 47 1 -0.000000249 0.000000616 -0.000000291 48 1 -0.000000166 0.000000709 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000069 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.28D-10 DEPred=-3.20D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.80991046D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26184 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 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-0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12575 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.603886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927030 6.670896 2 9 0 -1.997757 10.815089 2.821745 3 9 0 2.359740 9.388036 -0.061917 4 8 0 1.085629 8.421245 4.461236 5 7 0 1.126771 11.192991 5.092104 6 7 0 2.133672 10.914660 5.950883 7 7 0 2.715828 12.606099 4.574904 8 7 0 -0.490481 7.381939 6.489622 9 7 0 3.766020 4.254049 11.994204 10 6 0 3.058702 11.785229 5.601511 11 6 0 1.495592 12.200629 4.282497 12 6 0 -0.102812 10.428002 5.112367 13 6 0 -0.055572 9.191732 4.175586 14 6 0 -1.349479 8.336416 4.371343 15 6 0 -1.363211 7.113828 3.443062 16 6 0 -1.475571 7.878479 5.801370 17 6 0 -2.192670 7.231324 8.033141 18 6 0 -0.873232 7.015053 7.765433 19 6 0 2.983996 4.723186 11.281808 20 6 0 0.122015 6.432876 8.683172 21 6 0 -0.114150 6.374112 10.060772 22 6 0 0.817836 5.812371 10.915237 23 6 0 2.013694 5.303855 10.399540 24 6 0 2.264838 5.364897 9.026420 25 6 0 1.323780 5.925807 8.179836 26 6 0 0.065314 9.651162 2.725979 27 6 0 1.174698 9.300937 1.960737 28 6 0 1.276526 9.742005 0.653128 29 6 0 0.310456 10.530595 0.055134 30 6 0 -0.801528 10.887474 0.807232 31 6 0 -0.900508 10.445488 2.113002 32 1 0 4.012333 11.835295 6.107999 33 1 0 0.851224 12.602849 3.514209 34 1 0 0.925575 7.985657 5.320496 35 1 0 -2.207845 8.969391 4.137413 36 1 0 -2.742827 7.006222 8.933928 37 1 0 -1.027331 6.785494 10.475284 38 1 0 0.628400 5.772782 11.981486 39 1 0 3.192720 4.971084 8.628298 40 1 0 1.513370 5.968235 7.114583 41 1 0 1.952445 8.686514 2.392890 42 1 0 0.429434 10.854599 -0.971505 43 1 0 -1.592433 11.502710 0.395392 44 1 0 -0.928569 11.082712 4.834562 45 1 0 -0.245213 10.104496 6.142784 46 1 0 -0.478084 6.499646 3.616358 47 1 0 -2.251506 6.506132 3.627338 48 1 0 -1.372640 7.422595 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797599 0.000000 5 N 5.476891 3.880724 5.598394 2.842933 0.000000 6 N 5.963113 5.183640 6.207692 3.087808 1.352338 7 N 7.660943 5.338462 5.655337 4.492602 2.188486 8 N 2.551573 5.245162 7.420973 2.771034 4.369517 9 N 9.342946 12.665006 13.178979 9.016408 10.136741 10 C 7.242483 5.851159 6.189466 4.063205 2.083890 11 C 6.630849 4.031998 5.247033 3.805754 1.344183 12 C 4.116096 2.997934 5.823994 2.421453 1.448272 13 C 4.044522 2.870584 4.881465 1.406267 2.498596 14 C 2.846559 2.994217 5.875203 2.438242 3.848549 15 C 3.699063 3.806312 5.596183 2.956828 5.055583 16 C 1.735330 4.215984 7.167043 2.941139 4.273316 17 C 1.718774 6.327717 9.534454 4.992160 5.946696 18 C 2.540405 6.335999 8.794917 4.090505 5.348071 19 C 8.188604 11.554299 12.281312 7.987468 9.144403 20 C 3.985330 7.619288 9.498262 4.765177 6.046817 21 C 4.700654 8.699067 10.847705 6.081532 7.032008 22 C 6.073185 9.922669 11.647350 6.966496 7.934443 23 C 6.759169 10.192566 11.235762 6.770737 7.977307 24 C 6.291674 9.293670 9.939443 5.618960 7.123252 25 C 4.977412 7.977896 8.999263 4.484631 6.108693 26 C 5.271426 2.370688 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652223 3.658910 28 C 7.589224 4.071283 1.345338 4.035163 4.672505 29 C 7.832705 3.614266 2.349193 4.946108 5.145503 30 C 6.919358 2.344028 3.605184 4.795351 4.708695 31 C 5.605977 1.357526 4.059273 3.681915 3.680172 32 H 8.027196 6.925422 6.840175 4.788858 3.125870 33 H 6.817610 3.433990 5.039773 4.293904 2.133865 34 H 4.129600 4.774444 5.744029 0.976566 3.221744 35 H 2.845340 2.276339 6.218720 3.354444 4.120133 36 H 2.454349 7.240261 10.612938 6.055108 6.874768 37 H 4.424469 8.703794 11.370052 6.580962 7.283187 38 H 6.770437 10.780650 12.692957 7.986087 8.780127 39 H 7.115400 9.737017 9.783821 5.805846 7.448821 40 H 4.918650 7.365356 7.994595 3.638746 5.615867 41 H 6.570627 4.507643 2.585363 2.258272 3.774907 42 H 8.864406 4.503506 2.589255 5.988863 6.112950 43 H 7.354129 2.554271 4.505625 5.761817 5.435909 44 H 4.186249 2.294824 6.136807 3.358537 2.074346 45 H 3.532770 3.821734 6.767378 2.726184 2.042325 46 H 4.196422 4.643690 5.470443 2.617548 5.175024 47 H 3.436260 4.390954 6.571116 3.936942 5.960281 48 H 4.593232 3.475723 4.882340 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421714 0.000000 9 N 9.140570 11.220768 7.629018 0.000000 10 C 1.317434 1.358423 5.724893 9.903812 0.000000 11 C 2.200994 1.318668 5.660005 11.303689 2.087024 12 C 2.437581 3.602458 3.365355 10.022236 3.475125 13 C 3.303476 4.415656 2.969724 10.005802 4.296300 14 C 4.612442 5.899013 2.477097 10.046992 5.730592 15 C 5.741399 6.934311 3.180419 10.373493 6.784850 16 C 4.718832 6.436027 1.300248 8.886053 5.988511 17 C 6.051446 8.058596 2.302734 7.749850 7.363952 18 C 5.247951 7.370252 1.381593 6.857718 6.549599 19 C 8.214388 10.353492 6.488914 1.157220 9.063322 20 C 5.621259 7.855852 2.467293 5.384142 6.838746 21 C 6.523838 8.771613 3.729672 4.825820 7.696245 22 C 7.239446 9.484563 4.874557 3.504900 8.302541 23 C 7.161429 9.367077 5.086923 2.591465 8.131502 24 C 6.346338 8.512015 4.253891 3.506461 7.319897 25 C 5.523840 7.717489 2.875532 4.827910 6.632536 26 C 4.034171 4.378973 4.429818 11.345661 4.667258 27 C 4.409647 4.486986 5.192896 11.526338 4.793371 28 C 5.493271 5.065072 6.538875 12.842712 5.642465 29 C 6.183160 5.524659 7.208201 13.923984 6.315794 30 C 5.922270 5.433307 6.683942 13.784526 6.220326 31 C 4.914844 4.879250 5.358008 12.559798 5.444257 32 H 2.098004 2.150684 6.344552 9.601217 1.080948 33 H 3.229866 2.145189 6.157203 12.251890 3.146155 34 H 3.230471 5.010928 1.933014 8.156678 4.366457 35 H 5.091317 6.136742 3.316961 10.938495 6.148906 36 H 6.924932 8.953024 3.344975 7.700963 8.222023 37 H 6.892907 9.094238 4.065644 5.629524 8.089913 38 H 8.066779 10.291211 5.831111 3.485881 9.097251 39 H 6.604258 8.657418 4.894091 3.488859 7.457343 40 H 5.119189 7.208129 2.530723 5.641237 6.206034 41 H 4.201998 4.550504 4.944998 10.729446 4.595768 42 H 7.129340 6.249641 8.280944 14.926811 7.140285 43 H 6.715142 6.103024 7.438729 14.689743 6.986884 44 H 3.263699 3.958505 4.077605 10.951268 4.120688 45 H 2.520374 4.181391 2.755498 9.195479 3.746158 46 H 5.635922 6.957632 3.005701 9.656263 6.662362 47 H 6.638054 7.923502 3.472883 10.549262 7.743677 48 H 6.092836 6.951971 4.187341 11.338526 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895163 3.919047 2.562067 1.535127 0.000000 16 C 5.460381 2.976451 2.526698 1.506845 2.481719 17 C 7.236339 4.808032 4.826087 3.916754 4.665900 18 C 6.680746 4.390959 4.277091 3.673235 4.351175 19 C 10.349776 8.951833 8.927781 8.921265 9.276816 20 C 7.383741 5.363042 5.287831 4.937674 5.488929 21 C 8.362298 6.396942 6.525169 6.143799 6.775058 22 C 9.233766 7.471608 7.589850 7.341021 7.892030 23 C 9.233208 7.660983 7.624635 7.539662 7.941792 24 C 8.356063 6.823533 6.599967 6.600224 6.884430 25 C 7.388651 5.631544 5.348168 5.240416 5.573898 26 C 3.311831 2.515273 1.525467 2.537207 2.998825 27 C 3.728505 3.582608 2.535950 3.621159 3.663566 28 C 4.389207 4.717837 3.805916 4.764106 4.653951 29 C 4.697250 5.075128 4.347948 5.118541 5.094459 30 C 4.367906 4.385603 3.844190 4.417130 4.637186 31 C 3.678113 3.103678 2.557356 3.122477 3.617058 32 H 3.130481 4.461633 5.222117 6.633788 7.634828 33 H 1.080397 2.862560 3.591019 4.876496 5.919301 34 H 4.378167 2.658185 1.930825 2.489938 3.085998 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159772 5.769106 5.885543 4.952576 5.662554 37 H 8.604618 6.548548 6.813259 6.306127 7.047891 38 H 10.066959 8.330098 8.549218 8.270339 8.869589 39 H 8.604217 7.280127 6.942040 7.076630 7.227345 40 H 6.845712 5.148829 4.635755 4.618393 4.802829 41 H 4.016009 3.827847 2.732285 3.865171 3.817037 42 H 5.527480 6.121991 5.430737 6.168615 6.057669 43 H 5.013240 5.061998 4.689608 5.088480 5.348189 44 H 2.725999 1.089814 2.184531 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735600 4.181209 46 H 6.069624 4.220290 2.781829 2.168653 1.091192 47 H 6.848158 4.712034 3.512143 2.171897 1.091935 48 H 5.883324 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716853 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434246 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764203 10.295915 6.771169 27 C 4.878296 7.245451 6.566109 10.540955 7.384108 28 C 6.127901 8.532493 7.914709 11.877409 8.761555 29 C 6.575929 8.988849 8.556218 12.919444 9.553526 30 C 5.869396 8.216841 7.963502 12.729705 9.095428 31 C 4.530374 6.859196 6.612005 11.484821 7.766192 32 H 6.772555 7.962712 7.060493 8.854823 7.138082 33 H 5.741494 7.651099 7.229807 11.268248 8.081985 34 H 2.451169 4.201299 3.186769 7.100568 3.790044 35 H 2.120158 4.265888 4.331646 9.799380 5.703164 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672084 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782503 4.021676 2.686132 4.591149 2.147611 41 H 4.901219 7.149264 6.296225 9.786978 6.927987 42 H 7.639253 10.054213 9.631882 13.937852 10.623509 43 H 6.509478 8.771558 8.658743 13.616891 9.865589 44 H 3.391318 5.163531 5.013872 9.865025 6.126704 45 H 2.566222 3.952361 3.545709 8.111465 4.479868 46 H 2.769555 4.794072 4.199597 8.596565 5.102664 47 H 2.685484 4.465474 4.391181 9.443532 5.585735 48 H 3.436835 5.699227 5.407528 10.257509 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075601 9.032098 7.931301 6.723582 27 C 8.708501 9.616679 9.375178 8.161170 7.077494 28 C 10.088630 10.998332 10.734670 9.499888 8.439013 29 C 10.842944 11.851620 11.714374 10.535085 9.393704 30 C 10.318475 11.425882 11.450530 10.366124 9.137306 31 C 8.964458 10.094444 10.178195 9.144789 7.885521 32 H 7.904227 8.342060 8.066696 7.310060 6.814901 33 H 9.087717 10.044248 10.101209 9.207102 8.159306 34 H 5.113543 6.002991 5.845746 4.732429 3.546460 35 H 6.797442 8.066003 8.394747 7.543187 6.170653 36 H 2.929041 4.246079 5.260282 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271301 9.065232 8.692098 7.425258 6.442473 42 H 11.919790 12.917800 12.752306 11.552665 10.432636 43 H 11.041169 12.200676 12.309059 11.271466 10.010181 44 H 7.081487 8.234138 8.545237 7.775791 6.546572 45 H 5.411430 6.506052 6.802116 6.089295 4.906400 46 H 6.455902 7.444822 7.324645 6.170903 4.939770 47 H 6.780471 7.938239 8.093214 7.130909 5.817618 48 H 7.837396 8.942066 8.944584 7.837201 6.554272 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628047 6.451521 7.214105 7.222863 33 H 3.154587 3.663404 4.068303 4.068398 3.605804 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761197 4.036018 4.987788 5.044224 4.092295 36 H 7.308898 8.320944 9.602675 10.028794 9.212815 37 H 8.334126 9.147344 10.513015 11.153250 10.504688 38 H 10.051035 10.637750 12.021086 12.844288 12.372095 39 H 8.156051 8.202220 9.488774 10.616720 10.588993 40 H 5.909371 6.146848 7.486511 8.491052 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913688 4.968193 4.034060 45 H 3.460707 4.489027 5.708188 6.127789 5.421315 46 H 3.319654 3.649658 4.729935 5.436236 5.220042 47 H 4.008904 4.725185 5.635940 5.959915 5.408475 48 H 2.672602 3.194833 3.928989 4.239610 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482867 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996794 4.958494 0.000000 35 H 2.825993 7.126516 4.790438 3.490808 0.000000 36 H 7.857972 8.771431 8.579789 5.241504 5.210258 37 H 9.129042 8.364920 9.264295 5.641461 6.806734 38 H 11.025367 9.094114 10.880912 7.025235 8.932641 39 H 9.443129 7.358062 9.480524 5.016887 8.082117 40 H 7.133612 6.456038 7.577548 2.763014 5.631867 41 H 3.363282 5.287721 4.219919 3.180650 4.520110 42 H 3.383830 7.994893 4.832796 6.932984 6.050645 43 H 2.132291 8.009862 4.112029 6.554897 4.560610 44 H 2.795304 5.157570 2.687342 3.642215 2.566844 45 H 4.096929 4.596039 3.788581 2.556635 3.026863 46 H 4.243606 7.405489 6.247125 2.661310 3.059937 47 H 4.431358 8.590072 6.841760 3.892252 2.515895 48 H 3.072644 7.889574 5.747170 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821453 10.108615 7.363627 5.465914 42 H 11.090124 12.235554 13.915619 11.593435 9.509801 43 H 9.718457 11.143415 13.114944 11.547319 9.242509 44 H 6.059217 7.091797 9.038697 8.290322 6.108964 45 H 4.860850 5.513442 7.322390 6.659510 4.598442 46 H 5.801916 6.886817 8.469239 6.397721 4.060279 47 H 5.352698 6.962113 8.866987 7.550203 5.159894 48 H 6.692477 8.111259 9.929691 8.104826 5.718820 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967128 4.508142 0.000000 45 H 4.571878 7.185466 6.066508 1.770685 0.000000 46 H 3.490950 6.390438 6.053680 4.763554 4.408173 47 H 4.893989 6.873570 5.987123 4.914533 4.827101 48 H 3.557203 5.135107 4.549717 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776270855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000011 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2735 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2957 2780. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000189 -0.000000110 2 9 0.000000221 0.000000739 0.000000396 3 9 -0.000000019 0.000000676 0.000000217 4 8 -0.000000102 0.000000098 -0.000000111 5 7 0.000000455 -0.000000151 0.000000390 6 7 0.000000196 -0.000000364 0.000000484 7 7 0.000000451 -0.000000211 0.000000458 8 7 -0.000000156 -0.000000060 -0.000000227 9 7 -0.000000360 -0.000001495 -0.000000619 10 6 0.000000340 -0.000000267 0.000000459 11 6 0.000000524 0.000000291 0.000000641 12 6 0.000000174 0.000000260 0.000000395 13 6 0.000000102 0.000000094 0.000000212 14 6 -0.000000108 0.000000391 -0.000000057 15 6 -0.000000167 0.000000484 -0.000000260 16 6 0.000000016 0.000000184 -0.000000109 17 6 -0.000000164 -0.000000134 -0.000000100 18 6 -0.000000177 -0.000000194 -0.000000303 19 6 -0.000000659 -0.000001148 -0.000000809 20 6 -0.000000259 -0.000000537 -0.000000336 21 6 -0.000000236 -0.000000725 -0.000000223 22 6 -0.000000275 -0.000000937 -0.000000415 23 6 -0.000000267 -0.000001030 -0.000000513 24 6 -0.000000329 -0.000000866 -0.000000411 25 6 -0.000000297 -0.000000548 -0.000000439 26 6 0.000000167 0.000000406 0.000000261 27 6 0.000000038 0.000000451 0.000000128 28 6 0.000000278 0.000000635 -0.000000021 29 6 0.000000171 0.000000875 0.000000433 30 6 0.000000256 0.000000898 0.000000355 31 6 0.000000194 0.000000698 0.000000229 32 1 0.000000378 -0.000000563 0.000000522 33 1 0.000000507 0.000000188 0.000000707 34 1 -0.000000100 -0.000000009 -0.000000161 35 1 0.000000077 0.000000508 0.000000078 36 1 -0.000000177 -0.000000178 -0.000000219 37 1 -0.000000164 -0.000000629 -0.000000292 38 1 -0.000000288 -0.000001069 -0.000000475 39 1 -0.000000432 -0.000000828 -0.000000587 40 1 -0.000000310 -0.000000397 -0.000000430 41 1 0.000000030 0.000000259 0.000000049 42 1 0.000000262 0.000001023 0.000000376 43 1 0.000000359 0.000001047 0.000000504 44 1 0.000000353 0.000000228 0.000000473 45 1 0.000000186 -0.000000024 0.000000239 46 1 -0.000000256 0.000000399 -0.000000308 47 1 -0.000000241 0.000000627 -0.000000316 48 1 -0.000000159 0.000000716 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000046 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 6.78D-11 DEPred=-6.60D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.53743385D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00000 -0.00000 -0.85314 D7 -2.95111 -0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 -0.00000 0.00000 0.00000 0.00000 -3.13560 D12 -3.11436 0.00000 0.00000 0.00000 0.00000 -3.11436 D13 0.03544 -0.00000 0.00000 -0.00000 -0.00000 0.03544 D14 -1.56807 -0.00000 0.00000 -0.00000 -0.00000 -1.56808 D15 2.57259 -0.00000 0.00000 -0.00000 -0.00000 2.57258 D16 0.53219 -0.00000 0.00000 -0.00000 -0.00000 0.53219 D17 1.54113 -0.00000 0.00000 -0.00000 -0.00000 1.54112 D18 -0.60140 -0.00000 0.00000 -0.00000 -0.00000 -0.60140 D19 -2.64180 0.00000 0.00000 -0.00000 -0.00000 -2.64180 D20 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D25 3.13497 0.00000 0.00000 0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D27 -3.12027 -0.00000 0.00000 -0.00000 -0.00000 -3.12027 D28 0.01270 0.00000 0.00000 0.00000 0.00000 0.01270 D29 -3.14148 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0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12575 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.659050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927024 6.670894 2 9 0 -1.997756 10.815092 2.821747 3 9 0 2.359744 9.388039 -0.061912 4 8 0 1.085625 8.421239 4.461235 5 7 0 1.126772 11.192987 5.092105 6 7 0 2.133673 10.914657 5.950884 7 7 0 2.715830 12.606092 4.574900 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766029 4.254067 11.994204 10 6 0 3.058703 11.785224 5.601509 11 6 0 1.495592 12.200623 4.282496 12 6 0 -0.102811 10.427998 5.112370 13 6 0 -0.055575 9.191729 4.175586 14 6 0 -1.349482 8.336415 4.371343 15 6 0 -1.363216 7.113829 3.443059 16 6 0 -1.475574 7.878475 5.801369 17 6 0 -2.192673 7.231318 8.033139 18 6 0 -0.873235 7.015049 7.765432 19 6 0 2.984001 4.723198 11.281808 20 6 0 0.122013 6.432874 8.683171 21 6 0 -0.114150 6.374113 10.060771 22 6 0 0.817838 5.812377 10.915236 23 6 0 2.013697 5.303862 10.399539 24 6 0 2.264838 5.364899 9.026419 25 6 0 1.323778 5.925805 8.179834 26 6 0 0.065313 9.651161 2.725981 27 6 0 1.174698 9.300936 1.960740 28 6 0 1.276529 9.742007 0.653131 29 6 0 0.310461 10.530601 0.055139 30 6 0 -0.801523 10.887481 0.807236 31 6 0 -0.900506 10.445491 2.113005 32 1 0 4.012334 11.835291 6.107996 33 1 0 0.851224 12.602841 3.514207 34 1 0 0.925570 7.985650 5.320494 35 1 0 -2.207848 8.969392 4.137414 36 1 0 -2.742830 7.006216 8.933926 37 1 0 -1.027331 6.785496 10.475284 38 1 0 0.628405 5.772792 11.981486 39 1 0 3.192720 4.971087 8.628296 40 1 0 1.513367 5.968231 7.114581 41 1 0 1.952443 8.686510 2.392892 42 1 0 0.429442 10.854609 -0.971499 43 1 0 -1.592426 11.502720 0.395397 44 1 0 -0.928568 11.082708 4.834567 45 1 0 -0.245211 10.104491 6.142787 46 1 0 -0.478090 6.499645 3.616354 47 1 0 -2.251512 6.506134 3.627333 48 1 0 -1.372644 7.422598 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797597 0.000000 5 N 5.476894 3.880722 5.598388 2.842934 0.000000 6 N 5.963118 5.183639 6.207687 3.087813 1.352338 7 N 7.660947 5.338457 5.655324 4.492603 2.188486 8 N 2.551573 5.245162 7.420972 2.771032 4.369517 9 N 9.342946 12.665000 13.178969 9.016402 10.136727 10 C 7.242488 5.851155 6.189457 4.063208 2.083890 11 C 6.630851 4.031993 5.247024 3.805754 1.344183 12 C 4.116098 2.997935 5.823993 2.421454 1.448273 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699063 3.806313 5.596185 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273318 17 C 1.718774 6.327720 9.534453 4.992159 5.946698 18 C 2.540405 6.336000 8.794916 4.090504 5.348071 19 C 8.188604 11.554294 12.281304 7.987463 9.144391 20 C 3.985330 7.619288 9.498259 4.765175 6.046815 21 C 4.700654 8.699065 10.847701 6.081529 7.032003 22 C 6.073185 9.922666 11.647344 6.966492 7.934435 23 C 6.759169 10.192563 11.235756 6.770732 7.977298 24 C 6.291674 9.293668 9.939438 5.618956 7.123245 25 C 4.977412 7.977895 8.999259 4.484628 6.108689 26 C 5.271427 2.370688 3.620220 2.358993 3.017029 27 C 6.426981 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672500 29 C 7.832707 3.614266 2.349193 4.946106 5.145497 30 C 6.919361 2.344028 3.605184 4.795350 4.708690 31 C 5.605980 1.357526 4.059273 3.681914 3.680169 32 H 8.027201 6.925419 6.840166 4.788862 3.125869 33 H 6.817611 3.433982 5.039763 4.293902 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221747 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055108 6.874770 37 H 4.424470 8.703792 11.370048 6.580959 7.283182 38 H 6.770438 10.780647 12.692951 7.986082 8.780117 39 H 7.115400 9.737014 9.783815 5.805842 7.448814 40 H 4.918650 7.365357 7.994592 3.638745 5.615865 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112942 43 H 7.354134 2.554271 4.505625 5.761816 5.435903 44 H 4.186250 2.294826 6.136808 3.358537 2.074346 45 H 3.532775 3.821737 6.767376 2.726183 2.042325 46 H 4.196421 4.643691 5.470444 2.617546 5.175024 47 H 3.436259 4.390955 6.571118 3.936941 5.960281 48 H 4.593231 3.475723 4.882342 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433571 6.421714 0.000000 9 N 9.140555 11.220753 7.629017 0.000000 10 C 1.317434 1.358423 5.724895 9.903796 0.000000 11 C 2.200994 1.318668 5.660004 11.303675 2.087024 12 C 2.437581 3.602458 3.365353 10.022224 3.475125 13 C 3.303478 4.415655 2.969722 10.005795 4.296301 14 C 4.612445 5.899012 2.477097 10.046991 5.730593 15 C 5.741403 6.934308 3.180421 10.373498 6.784851 16 C 4.718836 6.436028 1.300248 8.886053 5.988515 17 C 6.051449 8.058599 2.302734 7.749850 7.363956 18 C 5.247954 7.370254 1.381593 6.857718 6.549601 19 C 8.214376 10.353480 6.488913 1.157220 9.063310 20 C 5.621258 7.855851 2.467293 5.384142 6.838746 21 C 6.523834 8.771609 3.729672 4.825820 7.696242 22 C 7.239439 9.484556 4.874556 3.504900 8.302535 23 C 7.161421 9.367069 5.086922 2.591465 8.131494 24 C 6.346332 8.512009 4.253891 3.506461 7.319891 25 C 5.523838 7.717486 2.875532 4.827909 6.632535 26 C 4.034170 4.378968 4.429816 11.345654 4.667255 27 C 4.409646 4.486979 5.192894 11.526330 4.793367 28 C 5.493267 5.065060 6.538874 12.842703 5.642457 29 C 6.183154 5.524644 7.208200 13.923975 6.315784 30 C 5.922265 5.433295 6.683942 13.784519 6.220317 31 C 4.914842 4.879243 5.358008 12.559791 5.444252 32 H 2.098004 2.150684 6.344555 9.601201 1.080948 33 H 3.229866 2.145189 6.157200 12.251875 3.146155 34 H 3.230477 5.010930 1.933012 8.156673 4.366462 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924936 8.953027 3.344976 7.700965 8.222027 37 H 6.892903 9.094235 4.065644 5.629524 8.089910 38 H 8.066770 10.291203 5.831111 3.485881 9.097242 39 H 6.604252 8.657410 4.894090 3.488858 7.457336 40 H 5.119189 7.208127 2.530723 5.641237 6.206035 41 H 4.201997 4.550499 4.944996 10.729437 4.595765 42 H 7.129333 6.249625 8.280944 14.926802 7.140273 43 H 6.715137 6.103011 7.438730 14.689735 6.986875 44 H 3.263698 3.958505 4.077602 10.951254 4.120687 45 H 2.520373 4.181392 2.755496 9.195465 3.746157 46 H 5.635925 6.957631 3.005703 9.656269 6.662363 47 H 6.638058 7.923501 3.472886 10.549271 7.743678 48 H 6.092838 6.951967 4.187342 11.338530 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481720 17 C 7.236340 4.808032 4.826087 3.916754 4.665901 18 C 6.680746 4.390958 4.277089 3.673236 4.351177 19 C 10.349764 8.951822 8.927775 8.921264 9.276820 20 C 7.383738 5.363038 5.287829 4.937675 5.488932 21 C 8.362294 6.396935 6.525166 6.143799 6.775061 22 C 9.233758 7.471600 7.589845 7.341021 7.892034 23 C 9.233199 7.660975 7.624630 7.539662 7.941796 24 C 8.356056 6.823526 6.599963 6.600224 6.884435 25 C 7.388647 5.631539 5.348165 5.240417 5.573901 26 C 3.311827 2.515273 1.525467 2.537207 2.998824 27 C 3.728499 3.582607 2.535950 3.621159 3.663566 28 C 4.389198 4.717836 3.805916 4.764107 4.653952 29 C 4.697238 5.075126 4.347948 5.118543 5.094461 30 C 4.367896 4.385602 3.844190 4.417132 4.637188 31 C 3.678106 3.103678 2.557356 3.122478 3.617059 32 H 3.130480 4.461633 5.222118 6.633791 7.634830 33 H 1.080397 2.862560 3.591016 4.876493 5.919295 34 H 4.378169 2.658185 1.930825 2.489937 3.085996 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159773 5.769106 5.885542 4.952577 5.662556 37 H 8.604613 6.548542 6.813256 6.306126 7.047894 38 H 10.066950 8.330089 8.549212 8.270338 8.869593 39 H 8.604209 7.280120 6.942036 7.076630 7.227350 40 H 6.845710 5.148826 4.635753 4.618394 4.802833 41 H 4.016006 3.827847 2.732284 3.865170 3.817036 42 H 5.527467 6.121990 5.430737 6.168617 6.057671 43 H 5.013229 5.061998 4.689608 5.088482 5.348191 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069622 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566107 10.540948 7.384105 28 C 6.127901 8.532493 7.914708 11.877402 8.761553 29 C 6.575930 8.988851 8.556217 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530375 6.859198 6.612004 11.484815 7.766191 32 H 6.772559 7.962717 7.060497 8.854810 7.138083 33 H 5.741492 7.651099 7.229805 11.268236 8.081982 34 H 2.451167 4.201298 3.186768 7.100563 3.790042 35 H 2.120158 4.265889 4.331647 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597069 2.932392 37 H 4.820893 2.742417 2.723920 4.581958 2.158009 38 H 6.859627 5.067073 4.644701 2.672084 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782503 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786970 6.927983 42 H 7.639254 10.054215 9.631882 13.937845 10.623507 43 H 6.509481 8.771561 8.658744 13.616885 9.865589 44 H 3.391317 5.163529 5.013869 9.865013 6.126698 45 H 2.566224 3.952362 3.545708 8.111453 4.479863 46 H 2.769555 4.794072 4.199598 8.596571 5.102668 47 H 2.685485 4.465476 4.391185 9.443540 5.585740 48 H 3.436835 5.699228 5.407530 10.257512 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032093 7.931297 6.723580 27 C 8.708498 9.616673 9.375172 8.161165 7.077490 28 C 10.088626 10.998327 10.734664 9.499883 8.439010 29 C 10.842940 11.851615 11.714368 10.535081 9.393702 30 C 10.318473 11.425878 11.450526 10.366120 9.137305 31 C 8.964455 10.094440 10.178191 9.144786 7.885519 32 H 7.904224 8.342053 8.066688 7.310055 6.814901 33 H 9.087711 10.044239 10.101200 9.207094 8.159301 34 H 5.113541 6.002988 5.845743 4.732426 3.546457 35 H 6.797441 8.066003 8.394746 7.543186 6.170654 36 H 2.929043 4.246080 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271296 9.065225 8.692091 7.425252 6.442469 42 H 11.919787 12.917795 12.752300 11.552660 10.432634 43 H 11.041167 12.200672 12.309055 11.271463 10.010179 44 H 7.081480 8.234128 8.545227 7.775783 6.546566 45 H 5.411423 6.506043 6.802106 6.089287 4.906394 46 H 6.455906 7.444827 7.324650 6.170908 4.939775 47 H 6.780477 7.938246 8.093222 7.130916 5.817624 48 H 7.837399 8.942069 8.944588 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628043 6.451513 7.214094 7.222855 33 H 3.154580 3.663396 4.068293 4.068384 3.605791 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308898 8.320944 9.602675 10.028796 9.212817 37 H 8.334123 9.147340 10.513011 11.153247 10.504686 38 H 10.051030 10.637744 12.021080 12.844283 12.372090 39 H 8.156046 8.202214 9.488768 10.616715 10.588989 40 H 5.909370 6.146845 7.486509 8.491050 8.327085 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127789 5.421315 46 H 3.319653 3.649657 4.729935 5.436237 5.220043 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996800 4.958493 0.000000 35 H 2.825994 7.126517 4.790434 3.490807 0.000000 36 H 7.857973 8.771436 8.579790 5.241502 5.210259 37 H 9.129039 8.364918 9.264289 5.641458 6.806733 38 H 11.025362 9.094106 10.880903 7.025231 8.932640 39 H 9.443125 7.358055 9.480516 5.016883 8.082116 40 H 7.133611 6.456040 7.577545 2.763012 5.631868 41 H 3.363282 5.287719 4.219914 3.180648 4.520110 42 H 3.383830 7.994880 4.832782 6.932982 6.050647 43 H 2.132291 8.009852 4.112016 6.554896 4.560612 44 H 2.795306 5.157569 2.687343 3.642214 2.566844 45 H 4.096930 4.596038 3.788582 2.556635 3.026866 46 H 4.243606 7.405491 6.247120 2.661308 3.059937 47 H 4.431359 8.590075 6.841755 3.892250 2.515895 48 H 3.072644 7.889574 5.747162 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821448 10.108608 7.363621 5.465910 42 H 11.090126 12.235551 13.915613 11.593430 9.509799 43 H 9.718460 11.143413 13.114940 11.547315 9.242509 44 H 6.059215 7.091789 9.038685 8.290315 6.108960 45 H 4.860851 5.513435 7.322379 6.659502 4.598438 46 H 5.801917 6.886820 8.469244 6.397726 4.060283 47 H 5.352701 6.962118 8.866994 7.550210 5.159899 48 H 6.692479 8.111261 9.929694 8.104830 5.718823 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490949 6.390439 6.053682 4.763553 4.408175 47 H 4.893988 6.873573 5.987126 4.914533 4.827104 48 H 3.557203 5.135110 4.549720 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780031020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000010 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2864 1488. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000234 -0.000000093 2 9 0.000000256 0.000000693 0.000000401 3 9 0.000000014 0.000000646 0.000000163 4 8 0.000000014 0.000000111 0.000000055 5 7 0.000000222 0.000000039 0.000000489 6 7 0.000000405 -0.000000361 0.000000232 7 7 0.000000364 -0.000000106 0.000000757 8 7 -0.000000211 -0.000000019 -0.000000218 9 7 -0.000000523 -0.000001506 -0.000000704 10 6 0.000000497 -0.000000323 0.000000606 11 6 0.000000498 -0.000000039 0.000000462 12 6 0.000000216 0.000000119 0.000000263 13 6 0.000000057 0.000000182 0.000000078 14 6 -0.000000041 0.000000374 0.000000008 15 6 -0.000000182 0.000000525 -0.000000215 16 6 0.000000026 0.000000100 0.000000018 17 6 -0.000000162 -0.000000098 -0.000000173 18 6 -0.000000120 -0.000000200 -0.000000367 19 6 -0.000000407 -0.000001214 -0.000000651 20 6 -0.000000213 -0.000000461 -0.000000326 21 6 -0.000000218 -0.000000698 -0.000000283 22 6 -0.000000277 -0.000000952 -0.000000476 23 6 -0.000000378 -0.000001002 -0.000000521 24 6 -0.000000363 -0.000000791 -0.000000473 25 6 -0.000000257 -0.000000554 -0.000000440 26 6 0.000000042 0.000000545 0.000000204 27 6 0.000000116 0.000000473 0.000000125 28 6 0.000000185 0.000000683 0.000000080 29 6 0.000000160 0.000000861 0.000000361 30 6 0.000000276 0.000000860 0.000000387 31 6 0.000000243 0.000000717 0.000000228 32 1 0.000000419 -0.000000553 0.000000515 33 1 0.000000477 0.000000249 0.000000662 34 1 -0.000000039 -0.000000066 -0.000000031 35 1 0.000000049 0.000000507 0.000000098 36 1 -0.000000181 -0.000000194 -0.000000212 37 1 -0.000000208 -0.000000649 -0.000000276 38 1 -0.000000314 -0.000001104 -0.000000455 39 1 -0.000000417 -0.000000855 -0.000000594 40 1 -0.000000302 -0.000000403 -0.000000415 41 1 0.000000012 0.000000299 0.000000028 42 1 0.000000239 0.000001003 0.000000375 43 1 0.000000333 0.000001025 0.000000484 44 1 0.000000273 0.000000260 0.000000403 45 1 0.000000210 -0.000000060 0.000000243 46 1 -0.000000266 0.000000401 -0.000000325 47 1 -0.000000258 0.000000603 -0.000000310 48 1 -0.000000151 0.000000697 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000447 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 0.000000047 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -3.37D-11 DEPred=-2.66D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.20658852D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 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0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.651272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976548 7.927033 6.670899 2 9 0 -1.997756 10.815089 2.821744 3 9 0 2.359741 9.388030 -0.061916 4 8 0 1.085630 8.421247 4.461238 5 7 0 1.126772 11.192996 5.092101 6 7 0 2.133676 10.914665 5.950875 7 7 0 2.715824 12.606109 4.574898 8 7 0 -0.490479 7.381942 6.489624 9 7 0 3.766015 4.254037 11.994203 10 6 0 3.058703 11.785238 5.601502 11 6 0 1.495588 12.200636 4.282494 12 6 0 -0.102810 10.428005 5.112367 13 6 0 -0.055571 9.191733 4.175587 14 6 0 -1.349478 8.336419 4.371346 15 6 0 -1.363211 7.113830 3.443066 16 6 0 -1.475569 7.878482 5.801373 17 6 0 -2.192669 7.231326 8.033143 18 6 0 -0.873231 7.015055 7.765436 19 6 0 2.983992 4.723176 11.281808 20 6 0 0.122015 6.432876 8.683174 21 6 0 -0.114154 6.374102 10.060773 22 6 0 0.817831 5.812359 10.915237 23 6 0 2.013692 5.303849 10.399540 24 6 0 2.264840 5.364900 9.026422 25 6 0 1.323783 5.925813 8.179838 26 6 0 0.065315 9.651161 2.725980 27 6 0 1.174700 9.300936 1.960738 28 6 0 1.276527 9.742001 0.653128 29 6 0 0.310456 10.530589 0.055133 30 6 0 -0.801527 10.887470 0.807230 31 6 0 -0.900506 10.445487 2.113002 32 1 0 4.012335 11.835306 6.107987 33 1 0 0.851216 12.602855 3.514209 34 1 0 0.925576 7.985660 5.320498 35 1 0 -2.207844 8.969394 4.137416 36 1 0 -2.742827 7.006224 8.933930 37 1 0 -1.027338 6.785479 10.475285 38 1 0 0.628393 5.772762 11.981485 39 1 0 3.192724 4.971092 8.628299 40 1 0 1.513376 5.968247 7.114586 41 1 0 1.952446 8.686513 2.392893 42 1 0 0.429434 10.854591 -0.971508 43 1 0 -1.592433 11.502705 0.395389 44 1 0 -0.928568 11.082713 4.834562 45 1 0 -0.245209 10.104500 6.142784 46 1 0 -0.478084 6.499648 3.616362 47 1 0 -2.251507 6.506135 3.627342 48 1 0 -1.372641 7.422596 2.396464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650606 4.233874 4.797599 0.000000 5 N 5.476893 3.880723 5.598393 2.842934 0.000000 6 N 5.963118 5.183639 6.207687 3.087808 1.352338 7 N 7.660944 5.338458 5.655340 4.492608 2.188486 8 N 2.551573 5.245163 7.420972 2.771033 4.369520 9 N 9.342946 12.665009 13.178979 9.016411 10.136754 10 C 7.242487 5.851156 6.189463 4.063208 2.083890 11 C 6.630849 4.031995 5.247038 3.805759 1.344183 12 C 4.116097 2.997934 5.823995 2.421454 1.448273 13 C 4.044522 2.870585 4.881465 1.406267 2.498597 14 C 2.846559 2.994217 5.875203 2.438242 3.848550 15 C 3.699063 3.806311 5.596182 2.956828 5.055583 16 C 1.735330 4.215985 7.167043 2.941138 4.273318 17 C 1.718774 6.327719 9.534453 4.992160 5.946700 18 C 2.540405 6.336000 8.794917 4.090505 5.348076 19 C 8.188604 11.554302 12.281312 7.987470 9.144414 20 C 3.985330 7.619291 9.498261 4.765177 6.046825 21 C 4.700654 8.699073 10.847707 6.081535 7.032022 22 C 6.073185 9.922675 11.647352 6.966499 7.934457 23 C 6.759169 10.192570 11.235762 6.770738 7.977317 24 C 6.291674 9.293671 9.939440 5.618959 7.123257 25 C 4.977412 7.977895 8.999260 4.484629 6.108695 26 C 5.271427 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652223 3.658910 28 C 7.589224 4.071283 1.345338 4.035162 4.672504 29 C 7.832704 3.614266 2.349193 4.946107 5.145503 30 C 6.919358 2.344028 3.605184 4.795351 4.708694 31 C 5.605978 1.357526 4.059273 3.681915 3.680171 32 H 8.027201 6.925419 6.840171 4.788861 3.125870 33 H 6.817608 3.433985 5.039783 4.293910 2.133864 34 H 4.129600 4.774444 5.744028 0.976566 3.221747 35 H 2.845340 2.276339 6.218720 3.354444 4.120133 36 H 2.454348 7.240263 10.612938 6.055109 6.874773 37 H 4.424469 8.703802 11.370057 6.580967 7.283205 38 H 6.770437 10.780658 12.692961 7.986091 8.780145 39 H 7.115401 9.737015 9.783816 5.805843 7.448822 40 H 4.918651 7.365353 7.994588 3.638740 5.615862 41 H 6.570627 4.507643 2.585363 2.258271 3.774906 42 H 8.864405 4.503506 2.589255 5.988863 6.112949 43 H 7.354130 2.554271 4.505624 5.761816 5.435908 44 H 4.186248 2.294826 6.136809 3.358537 2.074346 45 H 3.532772 3.821736 6.767378 2.726183 2.042325 46 H 4.196421 4.643689 5.470441 2.617548 5.175025 47 H 3.436259 4.390953 6.571115 3.936942 5.960281 48 H 4.593231 3.475721 4.882339 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421719 0.000000 9 N 9.140586 11.220789 7.629018 0.000000 10 C 1.317434 1.358423 5.724900 9.903833 0.000000 11 C 2.200994 1.318668 5.660009 11.303705 2.087024 12 C 2.437582 3.602458 3.365357 10.022243 3.475126 13 C 3.303475 4.415658 2.969724 10.005804 4.296301 14 C 4.612443 5.899014 2.477097 10.046992 5.730593 15 C 5.741400 6.934313 3.180419 10.373491 6.784852 16 C 4.718836 6.436029 1.300248 8.886054 5.988515 17 C 6.051454 8.058601 2.302734 7.749849 7.363960 18 C 5.247960 7.370260 1.381593 6.857718 6.549608 19 C 8.214403 10.353511 6.488914 1.157220 9.063342 20 C 5.621270 7.855863 2.467293 5.384142 6.838759 21 C 6.523857 8.771631 3.729673 4.825820 7.696266 22 C 7.239466 9.484583 4.874558 3.504900 8.302564 23 C 7.161444 9.367094 5.086923 2.591465 8.131520 24 C 6.346345 8.512025 4.253890 3.506461 7.319907 25 C 5.523844 7.717495 2.875532 4.827910 6.632543 26 C 4.034168 4.378974 4.429818 11.345664 4.667256 27 C 4.409643 4.486988 5.192896 11.526340 4.793369 28 C 5.493266 5.065074 6.538875 12.842713 5.642462 29 C 6.183156 5.524658 7.208201 13.923986 6.315790 30 C 5.922267 5.433304 6.683942 13.784529 6.220322 31 C 4.914841 4.879248 5.358009 12.559801 5.444254 32 H 2.098004 2.150684 6.344560 9.601242 1.080948 33 H 3.229866 2.145189 6.157206 12.251903 3.146155 34 H 3.230473 5.010934 1.933014 8.156680 4.366462 35 H 5.091318 6.136741 3.316961 10.938496 6.148906 36 H 6.924941 8.953029 3.344976 7.700962 8.222031 37 H 6.892929 9.094260 4.065646 5.629524 8.089937 38 H 8.066803 10.291236 5.831112 3.485881 9.097278 39 H 6.604260 8.657424 4.894090 3.488859 7.457349 40 H 5.119184 7.208128 2.530721 5.641237 6.206032 41 H 4.201993 4.550508 4.944998 10.729447 4.595767 42 H 7.129336 6.249640 8.280943 14.926812 7.140281 43 H 6.715140 6.103021 7.438729 14.689746 6.986880 44 H 3.263700 3.958504 4.077605 10.951273 4.120688 45 H 2.520375 4.181391 2.755500 9.195485 3.746158 46 H 5.635923 6.957636 3.005700 9.656261 6.662365 47 H 6.638055 7.923504 3.472883 10.549259 7.743679 48 H 6.092835 6.951972 4.187341 11.338524 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895164 3.919047 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481719 17 C 7.236342 4.808035 4.826088 3.916754 4.665899 18 C 6.680751 4.390962 4.277091 3.673235 4.351174 19 C 10.349790 8.951839 8.927784 8.921265 9.276814 20 C 7.383749 5.363046 5.287833 4.937674 5.488928 21 C 8.362313 6.396951 6.525174 6.143801 6.775056 22 C 9.233781 7.471617 7.589854 7.341023 7.892028 23 C 9.233220 7.660989 7.624637 7.539663 7.941791 24 C 8.356069 6.823535 6.599967 6.600223 6.884430 25 C 7.388655 5.631543 5.348166 5.240416 5.573897 26 C 3.311833 2.515273 1.525467 2.537207 2.998824 27 C 3.728509 3.582608 2.535951 3.621159 3.663566 28 C 4.389211 4.717837 3.805916 4.764106 4.653950 29 C 4.697251 5.075128 4.347948 5.118541 5.094457 30 C 4.367905 4.385604 3.844191 4.417130 4.637184 31 C 3.678112 3.103678 2.557356 3.122477 3.617057 32 H 3.130481 4.461633 5.222117 6.633790 7.634830 33 H 1.080397 2.862560 3.591022 4.876496 5.919302 34 H 4.378172 2.658185 1.930825 2.489938 3.085998 35 H 4.917050 2.740300 2.164064 1.091867 2.153751 36 H 8.159775 5.769109 5.885544 4.952576 5.662553 37 H 8.604635 6.548560 6.813266 6.306129 7.047889 38 H 10.066979 8.330110 8.549224 8.270340 8.869586 39 H 8.604220 7.280125 6.942037 7.076629 7.227345 40 H 6.845709 5.148823 4.635750 4.618391 4.802830 41 H 4.016014 3.827847 2.732285 3.865171 3.817038 42 H 5.527481 6.121992 5.430737 6.168614 6.057666 43 H 5.013238 5.061999 4.689608 5.088480 5.348186 44 H 2.725997 1.089814 2.184531 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735601 4.181210 46 H 6.069627 4.220291 2.781829 2.168653 1.091192 47 H 6.848159 4.712034 3.512143 2.171897 1.091935 48 H 5.883324 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160094 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764203 10.295917 6.771170 27 C 4.878296 7.245451 6.566108 10.540956 7.384108 28 C 6.127900 8.532493 7.914709 11.877410 8.761555 29 C 6.575928 8.988849 8.556218 12.919445 9.553526 30 C 5.869396 8.216842 7.963502 12.729708 9.095429 31 C 4.530375 6.859197 6.612005 11.484824 7.766194 32 H 6.772559 7.962721 7.060504 8.854846 7.138097 33 H 5.741494 7.651100 7.229810 11.268260 8.081991 34 H 2.451168 4.201299 3.186769 7.100569 3.790044 35 H 2.120158 4.265888 4.331646 9.799381 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820894 2.742414 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782502 4.021677 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786978 6.927987 42 H 7.639252 10.054213 9.631882 13.937853 10.623509 43 H 6.509478 8.771559 8.658743 13.616893 9.865591 44 H 3.391317 5.163531 5.013873 9.865030 6.126706 45 H 2.566224 3.952364 3.545713 8.111470 4.479873 46 H 2.769555 4.794071 4.199595 8.596563 5.102663 47 H 2.685485 4.465473 4.391180 9.443529 5.585733 48 H 3.436834 5.699226 5.407528 10.257507 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035578 9.075605 9.032100 7.931300 6.723580 27 C 8.708505 9.616681 9.375179 8.161168 7.077491 28 C 10.088633 10.998335 10.734670 9.499885 8.439010 29 C 10.842947 11.851623 11.714375 10.535083 9.393701 30 C 10.318480 11.425886 11.450532 10.366123 9.137305 31 C 8.964463 10.094449 10.178198 9.144789 7.885520 32 H 7.904250 8.342086 8.066717 7.310072 6.814909 33 H 9.087728 10.044261 10.101219 9.207107 8.159308 34 H 5.113546 6.002994 5.845748 4.732428 3.546458 35 H 6.797443 8.066005 8.394748 7.543186 6.170653 36 H 2.929040 4.246077 5.260282 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271303 9.065234 8.692098 7.425255 6.442470 42 H 11.919793 12.917803 12.752307 11.552662 10.432633 43 H 11.041174 12.200680 12.309061 11.271465 10.010179 44 H 7.081495 8.234145 8.545241 7.775791 6.546570 45 H 5.411440 6.506061 6.802121 6.089296 4.906399 46 H 6.455900 7.444820 7.324643 6.170902 4.939770 47 H 6.780467 7.938235 8.093212 7.130909 5.817619 48 H 7.837395 8.942065 8.944583 7.837201 6.554271 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628044 6.451516 7.214099 7.222859 33 H 3.154591 3.663412 4.068312 4.068404 3.605806 34 H 3.200855 3.616628 4.999225 5.880400 5.636753 35 H 2.761198 4.036019 4.987788 5.044225 4.092296 36 H 7.308899 8.320944 9.602675 10.028795 9.212816 37 H 8.334132 9.147349 10.513020 11.153256 10.504695 38 H 10.051041 10.637755 12.021091 12.844294 12.372101 39 H 8.156048 8.202215 9.488769 10.616716 10.588989 40 H 5.909366 6.146842 7.486505 8.491046 8.327081 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913690 4.968195 4.034063 45 H 3.460707 4.489027 5.708188 6.127790 5.421316 46 H 3.319653 3.649657 4.729933 5.436233 5.220040 47 H 4.008904 4.725185 5.635938 5.959913 5.408472 48 H 2.672602 3.194833 3.928988 4.239607 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482863 0.000000 33 H 3.112258 4.160468 0.000000 34 H 4.435466 4.996798 4.958498 0.000000 35 H 2.825993 7.126516 4.790436 3.490808 0.000000 36 H 7.857973 8.771442 8.579790 5.241504 5.210258 37 H 9.129049 8.364947 9.264309 5.641465 6.806737 38 H 11.025374 9.094146 10.880928 7.025239 8.932644 39 H 9.443127 7.358069 9.480527 5.016884 8.082115 40 H 7.133607 6.456037 7.577546 2.763008 5.631865 41 H 3.363282 5.287718 4.219928 3.180650 4.520111 42 H 3.383830 7.994887 4.832802 6.932983 6.050645 43 H 2.132291 8.009858 4.112029 6.554897 4.560610 44 H 2.795306 5.157570 2.687340 3.642214 2.566842 45 H 4.096930 4.596040 3.788580 2.556634 3.026864 46 H 4.243604 7.405492 6.247128 2.661311 3.059937 47 H 4.431357 8.590074 6.841761 3.892252 2.515895 48 H 3.072642 7.889574 5.747171 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708943 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821457 10.108619 7.363623 5.465907 42 H 11.090124 12.235559 13.915624 11.593430 9.509795 43 H 9.718458 11.143422 13.114951 11.547316 9.242504 44 H 6.059217 7.091808 9.038707 8.290320 6.108958 45 H 4.860854 5.513455 7.322402 6.659508 4.598435 46 H 5.801915 6.886814 8.469236 6.397721 4.060281 47 H 5.352697 6.962108 8.866982 7.550204 5.159897 48 H 6.692476 8.111258 9.929689 8.104825 5.718820 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967131 4.508144 0.000000 45 H 4.571877 7.185466 6.066510 1.770685 0.000000 46 H 3.490950 6.390435 6.053678 4.763553 4.408174 47 H 4.893990 6.873567 5.987121 4.914532 4.827102 48 H 3.557204 5.135104 4.549714 4.420179 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724394 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4772987164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000019 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2444 95. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000161 -0.000000059 2 9 0.000000236 0.000000735 0.000000371 3 9 0.000000079 0.000000663 0.000000138 4 8 -0.000000089 0.000000101 -0.000000113 5 7 0.000000497 -0.000000236 0.000000403 6 7 0.000000091 -0.000000214 0.000000482 7 7 0.000000611 -0.000000243 0.000000468 8 7 0.000000062 -0.000000186 -0.000000057 9 7 -0.000000360 -0.000001438 -0.000000641 10 6 0.000000294 -0.000000326 0.000000442 11 6 0.000000393 0.000000234 0.000000709 12 6 0.000000258 0.000000236 0.000000374 13 6 0.000000158 0.000000204 0.000000134 14 6 -0.000000037 0.000000435 -0.000000102 15 6 -0.000000182 0.000000482 -0.000000256 16 6 -0.000000314 0.000000292 -0.000000277 17 6 -0.000000049 -0.000000150 -0.000000214 18 6 -0.000000289 -0.000000258 -0.000000016 19 6 -0.000000562 -0.000001248 -0.000000701 20 6 -0.000000281 -0.000000526 -0.000000352 21 6 -0.000000261 -0.000000656 -0.000000393 22 6 -0.000000363 -0.000000879 -0.000000378 23 6 -0.000000251 -0.000001031 -0.000000520 24 6 -0.000000330 -0.000000853 -0.000000552 25 6 -0.000000384 -0.000000557 -0.000000409 26 6 0.000000269 0.000000377 0.000000099 27 6 -0.000000066 0.000000470 0.000000156 28 6 0.000000158 0.000000587 0.000000238 29 6 0.000000267 0.000000876 0.000000336 30 6 0.000000194 0.000000936 0.000000395 31 6 0.000000232 0.000000615 0.000000390 32 1 0.000000392 -0.000000565 0.000000514 33 1 0.000000478 0.000000236 0.000000643 34 1 -0.000000116 -0.000000021 -0.000000165 35 1 0.000000068 0.000000517 0.000000088 36 1 -0.000000130 -0.000000160 -0.000000275 37 1 -0.000000133 -0.000000630 -0.000000282 38 1 -0.000000274 -0.000001044 -0.000000428 39 1 -0.000000411 -0.000000853 -0.000000586 40 1 -0.000000303 -0.000000427 -0.000000421 41 1 -0.000000020 0.000000289 0.000000007 42 1 0.000000267 0.000001054 0.000000349 43 1 0.000000335 0.000001085 0.000000489 44 1 0.000000349 0.000000233 0.000000465 45 1 0.000000173 -0.000000043 0.000000270 46 1 -0.000000238 0.000000387 -0.000000309 47 1 -0.000000249 0.000000623 -0.000000305 48 1 -0.000000155 0.000000716 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000450 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 0.000000075 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 3.18D-12 DEPred=-5.65D-12 R=-5.63D-01 Trust test=-5.63D-01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.07746314D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12575 -0.00000 0.00000 -0.00001 -0.00001 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.626301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927016 6.670890 2 9 0 -1.997757 10.815093 2.821749 3 9 0 2.359744 9.388047 -0.061911 4 8 0 1.085622 8.421236 4.461232 5 7 0 1.126772 11.192979 5.092109 6 7 0 2.133668 10.914649 5.950893 7 7 0 2.715836 12.606079 4.574907 8 7 0 -0.490486 7.381931 6.489617 9 7 0 3.766037 4.254089 11.994205 10 6 0 3.058703 11.785213 5.601519 11 6 0 1.495598 12.200613 4.282499 12 6 0 -0.102813 10.427994 5.112371 13 6 0 -0.055577 9.191726 4.175585 14 6 0 -1.349485 8.336412 4.371339 15 6 0 -1.363218 7.113827 3.443054 16 6 0 -1.475577 7.878470 5.801365 17 6 0 -2.192675 7.231312 8.033135 18 6 0 -0.873237 7.015045 7.765428 19 6 0 2.984007 4.723214 11.281809 20 6 0 0.122013 6.432874 8.683169 21 6 0 -0.114145 6.374125 10.060770 22 6 0 0.817845 5.812395 10.915236 23 6 0 2.013700 5.303872 10.399539 24 6 0 2.264836 5.364896 9.026417 25 6 0 1.323774 5.925797 8.179831 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174696 9.300938 1.960739 28 6 0 1.276529 9.742013 0.653133 29 6 0 0.310462 10.530611 0.055142 30 6 0 -0.801522 10.887488 0.807239 31 6 0 -0.900507 10.445493 2.113006 32 1 0 4.012332 11.835279 6.108010 33 1 0 0.851234 12.602830 3.514207 34 1 0 0.925567 7.985645 5.320490 35 1 0 -2.207850 8.969389 4.137411 36 1 0 -2.742832 7.006209 8.933923 37 1 0 -1.027323 6.785515 10.475283 38 1 0 0.628416 5.772819 11.981488 39 1 0 3.192716 4.971078 8.628294 40 1 0 1.513359 5.968213 7.114577 41 1 0 1.952440 8.686510 2.392891 42 1 0 0.429444 10.854622 -0.971495 43 1 0 -1.592425 11.502729 0.395401 44 1 0 -0.928569 11.082706 4.834569 45 1 0 -0.245214 10.104484 6.142787 46 1 0 -0.478092 6.499643 3.616348 47 1 0 -2.251514 6.506132 3.627327 48 1 0 -1.372646 7.422598 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797597 0.000000 5 N 5.476895 3.880724 5.598386 2.842932 0.000000 6 N 5.963116 5.183641 6.207691 3.087814 1.352338 7 N 7.660947 5.338460 5.655317 4.492597 2.188486 8 N 2.551573 5.245161 7.420972 2.771031 4.369512 9 N 9.342946 12.664993 13.178966 9.016397 10.136708 10 C 7.242486 5.851158 6.189458 4.063206 2.083890 11 C 6.630854 4.031996 5.247016 3.805748 1.344183 12 C 4.116099 2.997935 5.823991 2.421454 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994219 5.875204 2.438242 3.848550 15 C 3.699063 3.806314 5.596186 2.956827 5.055583 16 C 1.735330 4.215986 7.167044 2.941138 4.273317 17 C 1.718774 6.327719 9.534454 4.992159 5.946695 18 C 2.540405 6.335998 8.794916 4.090503 5.348066 19 C 8.188604 11.554288 12.281301 7.987459 9.144374 20 C 3.985330 7.619285 9.498258 4.765173 6.046805 21 C 4.700654 8.699058 10.847697 6.081523 7.031986 22 C 6.073185 9.922658 11.647339 6.966486 7.934415 23 C 6.759169 10.192558 11.235754 6.770729 7.977283 24 C 6.291674 9.293667 9.939440 5.618956 7.123238 25 C 4.977411 7.977896 8.999262 4.484630 6.108686 26 C 5.271428 2.370688 3.620220 2.358993 3.017030 27 C 6.426981 3.619180 2.345856 2.652221 3.658907 28 C 7.589227 4.071283 1.345338 4.035161 4.672498 29 C 7.832708 3.614266 2.349193 4.946106 5.145496 30 C 6.919363 2.344028 3.605184 4.795350 4.708690 31 C 5.605981 1.357526 4.059273 3.681914 3.680170 32 H 8.027198 6.925422 6.840170 4.788861 3.125869 33 H 6.817615 3.433985 5.039747 4.293894 2.133864 34 H 4.129599 4.774443 5.744026 0.976566 3.221744 35 H 2.845341 2.276341 6.218722 3.354444 4.120135 36 H 2.454349 7.240263 10.612938 6.055107 6.874767 37 H 4.424470 8.703782 11.370042 6.580951 7.283160 38 H 6.770438 10.780637 12.692944 7.986075 8.780093 39 H 7.115400 9.737016 9.783819 5.805845 7.448810 40 H 4.918649 7.365362 7.994599 3.638752 5.615871 41 H 6.570626 4.507643 2.585363 2.258269 3.774904 42 H 8.864410 4.503506 2.589255 5.988861 6.112941 43 H 7.354136 2.554271 4.505625 5.761816 5.435903 44 H 4.186253 2.294826 6.136806 3.358537 2.074346 45 H 3.532775 3.821736 6.767375 2.726183 2.042325 46 H 4.196421 4.643692 5.470446 2.617546 5.175023 47 H 3.436259 4.390956 6.571120 3.936941 5.960281 48 H 4.593231 3.475725 4.882344 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421708 0.000000 9 N 9.140532 11.220725 7.629016 0.000000 10 C 1.317434 1.358423 5.724889 9.903767 0.000000 11 C 2.200994 1.318668 5.659999 11.303652 2.087024 12 C 2.437581 3.602458 3.365351 10.022212 3.475125 13 C 3.303480 4.415654 2.969721 10.005789 4.296301 14 C 4.612445 5.899011 2.477097 10.046990 5.730593 15 C 5.741404 6.934306 3.180422 10.373502 6.784851 16 C 4.718834 6.436026 1.300248 8.886052 5.988512 17 C 6.051443 8.058595 2.302734 7.749851 7.363950 18 C 5.247945 7.370246 1.381593 6.857718 6.549592 19 C 8.214354 10.353454 6.488913 1.157220 9.063283 20 C 5.621245 7.855838 2.467293 5.384142 6.838732 21 C 6.523811 8.771587 3.729670 4.825820 7.696217 22 C 7.239413 9.484530 4.874555 3.504900 8.302506 23 C 7.161401 9.367047 5.086922 2.591465 8.131470 24 C 6.346323 8.511996 4.253891 3.506460 7.319879 25 C 5.523834 7.717479 2.875533 4.827909 6.632528 26 C 4.034174 4.378967 4.429816 11.345649 4.667258 27 C 4.409651 4.486975 5.192894 11.526325 4.793369 28 C 5.493271 5.065056 6.538874 12.842698 5.642459 29 C 6.183157 5.524641 7.208201 13.923970 6.315786 30 C 5.922268 5.433294 6.683942 13.784513 6.220319 31 C 4.914845 4.879244 5.358008 12.559786 5.444255 32 H 2.098004 2.150684 6.344548 9.601166 1.080948 33 H 3.229866 2.145189 6.157196 12.251855 3.146155 34 H 3.230477 5.010925 1.933011 8.156669 4.366459 35 H 5.091320 6.136742 3.316961 10.938492 6.148908 36 H 6.924928 8.953023 3.344975 7.700965 8.222020 37 H 6.892875 9.094209 4.065641 5.629525 8.089880 38 H 8.066739 10.291171 5.831109 3.485881 9.097207 39 H 6.604248 8.657401 4.894091 3.488858 7.457329 40 H 5.119196 7.208130 2.530725 5.641237 6.206039 41 H 4.202003 4.550494 4.944995 10.729433 4.595767 42 H 7.129336 6.249621 8.280944 14.926797 7.140274 43 H 6.715139 6.103012 7.438730 14.689730 6.986877 44 H 3.263697 3.958507 4.077601 10.951243 4.120687 45 H 2.520371 4.181392 2.755494 9.195453 3.746156 46 H 5.635926 6.957626 3.005704 9.656275 6.662362 47 H 6.638058 7.923499 3.472888 10.549279 7.743678 48 H 6.092840 6.951965 4.187343 11.338534 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976452 2.526698 1.506845 2.481720 17 C 7.236338 4.808031 4.826086 3.916754 4.665903 18 C 6.680740 4.390954 4.277088 3.673236 4.351179 19 C 10.349744 8.951811 8.927770 8.921263 9.276825 20 C 7.383729 5.363033 5.287827 4.937675 5.488935 21 C 8.362275 6.396923 6.525159 6.143798 6.775065 22 C 9.233737 7.471587 7.589838 7.341020 7.892039 23 C 9.233182 7.660965 7.624625 7.539662 7.941800 24 C 8.356046 6.823523 6.599963 6.600225 6.884438 25 C 7.388642 5.631539 5.348166 5.240418 5.573904 26 C 3.311824 2.515273 1.525467 2.537207 2.998825 27 C 3.728494 3.582607 2.535950 3.621159 3.663566 28 C 4.389192 4.717835 3.805916 4.764108 4.653954 29 C 4.697233 5.075125 4.347947 5.118544 5.094464 30 C 4.367893 4.385601 3.844191 4.417133 4.637191 31 C 3.678106 3.103677 2.557356 3.122479 3.617061 32 H 3.130481 4.461632 5.222119 6.633790 7.634830 33 H 1.080397 2.862560 3.591011 4.876491 5.919292 34 H 4.378163 2.658184 1.930824 2.489937 3.085996 35 H 4.917051 2.740303 2.164064 1.091867 2.153751 36 H 8.159771 5.769104 5.885542 4.952577 5.662557 37 H 8.604591 6.548525 6.813246 6.306123 7.047897 38 H 10.066924 8.330072 8.549204 8.270336 8.869598 39 H 8.604203 7.280120 6.942038 7.076632 7.227352 40 H 6.845713 5.148833 4.635759 4.618397 4.802834 41 H 4.015999 3.827846 2.732284 3.865170 3.817036 42 H 5.527461 6.121988 5.430737 6.168618 6.057675 43 H 5.013228 5.061996 4.689609 5.088484 5.348194 44 H 2.726001 1.089814 2.184532 2.816715 4.228148 45 H 3.299220 1.089354 2.176918 2.735603 4.181211 46 H 6.069618 4.220291 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883317 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753839 2.486975 3.718178 1.398108 26 C 3.869723 6.254604 5.764201 10.295904 6.771165 27 C 4.878296 7.245450 6.566106 10.540944 7.384104 28 C 6.127902 8.532493 7.914708 11.877398 8.761552 29 C 6.575930 8.988851 8.556217 12.919433 9.553523 30 C 5.869398 8.216843 7.963502 12.729694 9.095426 31 C 4.530376 6.859198 6.612004 11.484810 7.766189 32 H 6.772556 7.962709 7.060486 8.854779 7.138067 33 H 5.741492 7.651099 7.229801 11.268217 8.081973 34 H 2.451167 4.201297 3.186767 7.100560 3.790040 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597069 2.932392 37 H 4.820891 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067075 4.644701 2.672084 3.401621 39 H 6.183641 5.870716 4.631879 2.673226 3.401334 40 H 3.782505 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786966 6.927982 42 H 7.639255 10.054216 9.631882 13.937841 10.623507 43 H 6.509482 8.771561 8.658743 13.616880 9.865587 44 H 3.391319 5.163529 5.013867 9.865003 6.126694 45 H 2.566224 3.952360 3.545704 8.111441 4.479857 46 H 2.769555 4.794074 4.199601 8.596576 5.102671 47 H 2.685486 4.465478 4.391187 9.443547 5.585744 48 H 3.436835 5.699229 5.407532 10.257516 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035565 9.075591 9.032089 7.931297 6.723582 27 C 8.708493 9.616668 9.375169 8.161166 7.077493 28 C 10.088622 10.998321 10.734661 9.499884 8.439013 29 C 10.842935 11.851609 11.714365 10.535082 9.393704 30 C 10.318467 11.425871 11.450522 10.366121 9.137307 31 C 8.964449 10.094434 10.178187 9.144786 7.885521 32 H 7.904196 8.342020 8.066661 7.310040 6.814892 33 H 9.087696 10.044221 10.101184 9.207086 8.159296 34 H 5.113536 6.002983 5.845740 4.732426 3.546459 35 H 6.797439 8.066000 8.394745 7.543187 6.170655 36 H 2.929046 4.246082 5.260283 5.270598 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271292 9.065221 8.692089 7.425253 6.442471 42 H 11.919782 12.917790 12.752298 11.552662 10.432637 43 H 11.041161 12.200666 12.309051 11.271463 10.010182 44 H 7.081468 8.234115 8.545218 7.775781 6.546566 45 H 5.411409 6.506028 6.802096 6.089283 4.906394 46 H 6.455911 7.444833 7.324655 6.170912 4.939777 47 H 6.780484 7.938253 8.093228 7.130920 5.817626 48 H 7.837402 8.942073 8.944591 7.837208 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638038 5.628048 6.451517 7.214098 7.222858 33 H 3.154573 3.663385 4.068279 4.068373 3.605784 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761198 4.036019 4.987790 5.044228 4.092299 36 H 7.308898 8.320943 9.602675 10.028796 9.212817 37 H 8.334114 9.147333 10.513004 11.153239 10.504677 38 H 10.051022 10.637737 12.021073 12.844274 12.372081 39 H 8.156049 8.202218 9.488772 10.616719 10.588992 40 H 5.909376 6.146852 7.486516 8.491057 8.327092 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982125 4.913688 4.968192 4.034060 45 H 3.460707 4.489026 5.708186 6.127787 5.421314 46 H 3.319654 3.649657 4.729937 5.436239 5.220046 47 H 4.008904 4.725185 5.635943 5.959921 5.408480 48 H 2.672602 3.194834 3.928993 4.239615 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482865 0.000000 33 H 3.112244 4.160468 0.000000 34 H 4.435465 4.996797 4.958486 0.000000 35 H 2.825995 7.126518 4.790436 3.490807 0.000000 36 H 7.857973 8.771427 8.579790 5.241502 5.210259 37 H 9.129030 8.364885 9.264271 5.641452 6.806729 38 H 11.025353 9.094066 10.880880 7.025225 8.932637 39 H 9.443128 7.358046 9.480510 5.016886 8.082118 40 H 7.133617 6.456043 7.577547 2.763020 5.631871 41 H 3.363282 5.287723 4.219902 3.180648 4.520109 42 H 3.383830 7.994884 4.832769 6.932982 6.050649 43 H 2.132291 8.009856 4.112011 6.554896 4.560614 44 H 2.795306 5.157569 2.687347 3.642214 2.566846 45 H 4.096929 4.596036 3.788583 2.556634 3.026866 46 H 4.243607 7.405490 6.247114 2.661308 3.059937 47 H 4.431361 8.590074 6.841753 3.892250 2.515895 48 H 3.072646 7.889575 5.747158 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282188 4.950988 4.296781 0.000000 40 H 4.743692 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821441 10.108602 7.363625 5.465917 42 H 11.090127 12.235543 13.915605 11.593433 9.509807 43 H 9.718461 11.143404 13.114930 11.547318 9.242515 44 H 6.059214 7.091773 9.038669 8.290315 6.108967 45 H 4.860849 5.513417 7.322362 6.659502 4.598444 46 H 5.801918 6.886825 8.469250 6.397729 4.060284 47 H 5.352703 6.962126 8.867004 7.550212 5.159898 48 H 6.692480 8.111264 9.929698 8.104833 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967127 4.508141 0.000000 45 H 4.571877 7.185463 6.066507 1.770685 0.000000 46 H 3.490948 6.390443 6.053685 4.763555 4.408175 47 H 4.893988 6.873577 5.987130 4.914535 4.827103 48 H 3.557202 5.135114 4.549724 4.420182 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4784191343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000034 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2406 2203. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 0.000000265 -0.000000109 2 9 0.000000310 0.000000667 0.000000379 3 9 0.000000086 0.000000605 0.000000093 4 8 0.000000068 0.000000004 0.000000045 5 7 -0.000000024 0.000000206 0.000000442 6 7 0.000000658 -0.000000467 0.000000332 7 7 0.000000267 -0.000000111 0.000000927 8 7 -0.000000352 0.000000086 -0.000000315 9 7 -0.000000641 -0.000001449 -0.000000815 10 6 0.000000510 -0.000000289 0.000000461 11 6 0.000000675 -0.000000064 0.000000392 12 6 0.000000117 -0.000000075 0.000000224 13 6 -0.000000009 0.000000308 0.000000097 14 6 -0.000000006 0.000000296 0.000000087 15 6 -0.000000180 0.000000573 -0.000000180 16 6 0.000000198 0.000000024 0.000000134 17 6 -0.000000246 -0.000000041 -0.000000191 18 6 0.000000007 -0.000000225 -0.000000455 19 6 -0.000000200 -0.000001328 -0.000000453 20 6 -0.000000165 -0.000000457 -0.000000344 21 6 -0.000000218 -0.000000725 -0.000000330 22 6 -0.000000279 -0.000000980 -0.000000503 23 6 -0.000000471 -0.000000957 -0.000000562 24 6 -0.000000398 -0.000000724 -0.000000516 25 6 -0.000000235 -0.000000531 -0.000000418 26 6 0.000000004 0.000000554 0.000000252 27 6 0.000000253 0.000000437 0.000000053 28 6 0.000000030 0.000000741 0.000000212 29 6 0.000000192 0.000000859 0.000000282 30 6 0.000000342 0.000000850 0.000000355 31 6 0.000000114 0.000000791 0.000000289 32 1 0.000000389 -0.000000544 0.000000504 33 1 0.000000465 0.000000260 0.000000673 34 1 -0.000000010 -0.000000083 0.000000018 35 1 0.000000018 0.000000541 0.000000084 36 1 -0.000000221 -0.000000225 -0.000000156 37 1 -0.000000249 -0.000000678 -0.000000252 38 1 -0.000000326 -0.000001146 -0.000000443 39 1 -0.000000403 -0.000000842 -0.000000583 40 1 -0.000000287 -0.000000382 -0.000000404 41 1 0.000000009 0.000000309 0.000000021 42 1 0.000000221 0.000000991 0.000000404 43 1 0.000000326 0.000001012 0.000000489 44 1 0.000000254 0.000000295 0.000000356 45 1 0.000000225 -0.000000038 0.000000266 46 1 -0.000000278 0.000000407 -0.000000332 47 1 -0.000000263 0.000000594 -0.000000313 48 1 -0.000000142 0.000000686 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000093 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -4.09D-12 DEPred=-1.63D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.67951455D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91247 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 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0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00001 -0.00001 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00000 -0.00000 -0.85314 D7 -2.95111 0.00000 0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.242951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976550 7.927030 6.670897 2 9 0 -1.997751 10.815094 2.821749 3 9 0 2.359737 9.388027 -0.061920 4 8 0 1.085629 8.421239 4.461235 5 7 0 1.126777 11.192992 5.092097 6 7 0 2.133691 10.914656 5.950860 7 7 0 2.715823 12.606112 4.574891 8 7 0 -0.490481 7.381942 6.489625 9 7 0 3.766016 4.254048 11.994209 10 6 0 3.058713 11.785232 5.601484 11 6 0 1.495585 12.200639 4.282495 12 6 0 -0.102804 10.428000 5.112369 13 6 0 -0.055570 9.191730 4.175587 14 6 0 -1.349478 8.336419 4.371347 15 6 0 -1.363216 7.113832 3.443065 16 6 0 -1.475570 7.878481 5.801373 17 6 0 -2.192672 7.231322 8.033142 18 6 0 -0.873233 7.015053 7.765436 19 6 0 2.983992 4.723184 11.281813 20 6 0 0.122013 6.432875 8.683175 21 6 0 -0.114165 6.374085 10.060772 22 6 0 0.817821 5.812345 10.915237 23 6 0 2.013691 5.303854 10.399544 24 6 0 2.264847 5.364920 9.026428 25 6 0 1.323790 5.925830 8.179843 26 6 0 0.065316 9.651160 2.725980 27 6 0 1.174698 9.300932 1.960737 28 6 0 1.276525 9.741999 0.653127 29 6 0 0.310456 10.530592 0.055135 30 6 0 -0.801525 10.887475 0.807234 31 6 0 -0.900504 10.445490 2.113005 32 1 0 4.012350 11.835298 6.107961 33 1 0 0.851205 12.602864 3.514219 34 1 0 0.925577 7.985654 5.320496 35 1 0 -2.207843 8.969397 4.137418 36 1 0 -2.742831 7.006219 8.933928 37 1 0 -1.027356 6.785448 10.475282 38 1 0 0.628375 5.772736 11.981484 39 1 0 3.192738 4.971126 8.628308 40 1 0 1.513390 5.968276 7.114593 41 1 0 1.952444 8.686507 2.392889 42 1 0 0.429433 10.854595 -0.971505 43 1 0 -1.592429 11.502713 0.395396 44 1 0 -0.928563 11.082709 4.834569 45 1 0 -0.245198 10.104494 6.142787 46 1 0 -0.478092 6.499646 3.616360 47 1 0 -2.251514 6.506139 3.627341 48 1 0 -1.372645 7.422598 2.396464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650608 4.233874 4.797599 0.000000 5 N 5.476899 3.880717 5.598391 2.842938 0.000000 6 N 5.963131 5.183634 6.207673 3.087806 1.352338 7 N 7.660950 5.338448 5.655341 4.492617 2.188486 8 N 2.551573 5.245161 7.420974 2.771034 4.369521 9 N 9.342946 12.665005 13.178983 9.016410 10.136749 10 C 7.242498 5.851148 6.189451 4.063211 2.083890 11 C 6.630851 4.031986 5.247045 3.805769 1.344183 12 C 4.116100 2.997934 5.823995 2.421454 1.448273 13 C 4.044523 2.870585 4.881465 1.406267 2.498597 14 C 2.846558 2.994218 5.875203 2.438242 3.848550 15 C 3.699059 3.806312 5.596183 2.956827 5.055584 16 C 1.735330 4.215985 7.167043 2.941139 4.273320 17 C 1.718774 6.327719 9.534454 4.992162 5.946706 18 C 2.540405 6.335999 8.794919 4.090507 5.348080 19 C 8.188604 11.554298 12.281316 7.987470 9.144411 20 C 3.985330 7.619289 9.498264 4.765179 6.046827 21 C 4.700653 8.699075 10.847714 6.081542 7.032036 22 C 6.073184 9.922675 11.647359 6.966505 7.934468 23 C 6.759169 10.192566 11.235766 6.770739 7.977315 24 C 6.291676 9.293663 9.939439 5.618953 7.123243 25 C 4.977413 7.977888 8.999258 4.484622 6.108681 26 C 5.271427 2.370688 3.620220 2.358994 3.017028 27 C 6.426981 3.619180 2.345856 2.652223 3.658908 28 C 7.589224 4.071283 1.345338 4.035162 4.672501 29 C 7.832704 3.614266 2.349193 4.946108 5.145497 30 C 6.919358 2.344028 3.605184 4.795351 4.708688 31 C 5.605978 1.357526 4.059273 3.681915 3.680166 32 H 8.027215 6.925411 6.840153 4.788862 3.125870 33 H 6.817606 3.433975 5.039803 4.293924 2.133864 34 H 4.129603 4.774444 5.744029 0.976566 3.221749 35 H 2.845339 2.276339 6.218720 3.354444 4.120132 36 H 2.454348 7.240262 10.612939 6.055111 6.874780 37 H 4.424467 8.703808 11.370068 6.580979 7.283229 38 H 6.770436 10.780661 12.692971 7.986100 8.780161 39 H 7.115402 9.737005 9.783811 5.805832 7.448799 40 H 4.918653 7.365342 7.994581 3.638724 5.615836 41 H 6.570627 4.507643 2.585363 2.258271 3.774907 42 H 8.864405 4.503506 2.589255 5.988863 6.112943 43 H 7.354130 2.554271 4.505624 5.761817 5.435901 44 H 4.186247 2.294825 6.136812 3.358537 2.074345 45 H 3.532780 3.821738 6.767377 2.726181 2.042325 46 H 4.196418 4.643691 5.470444 2.617548 5.175027 47 H 3.436254 4.390953 6.571115 3.936942 5.960282 48 H 4.593228 3.475723 4.882339 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433578 6.421724 0.000000 9 N 9.140583 11.220792 7.629018 0.000000 10 C 1.317434 1.358422 5.724905 9.903835 0.000000 11 C 2.200994 1.318668 5.660011 11.303703 2.087024 12 C 2.437582 3.602458 3.365353 10.022234 3.475126 13 C 3.303472 4.415661 2.969723 10.005802 4.296300 14 C 4.612443 5.899015 2.477097 10.046993 5.730594 15 C 5.741399 6.934315 3.180421 10.373497 6.784852 16 C 4.718841 6.436033 1.300247 8.886054 5.988521 17 C 6.051468 8.058609 2.302734 7.749850 7.363973 18 C 5.247970 7.370267 1.381593 6.857719 6.549618 19 C 8.214402 10.353515 6.488915 1.157220 9.063346 20 C 5.621277 7.855871 2.467293 5.384142 6.838769 21 C 6.523880 8.771652 3.729675 4.825820 7.696292 22 C 7.239485 9.484602 4.874559 3.504900 8.302587 23 C 7.161445 9.367099 5.086923 2.591465 8.131526 24 C 6.346329 8.512016 4.253889 3.506461 7.319896 25 C 5.523830 7.717487 2.875530 4.827910 6.632533 26 C 4.034159 4.378972 4.429818 11.345663 4.667249 27 C 4.409632 4.486990 5.192897 11.526341 4.793360 28 C 5.493253 5.065071 6.538876 12.842715 5.642449 29 C 6.183143 5.524650 7.208201 13.923986 6.315776 30 C 5.922256 5.433294 6.683942 13.784527 6.220309 31 C 4.914833 4.879240 5.358008 12.559799 5.444244 32 H 2.098004 2.150684 6.344567 9.601248 1.080948 33 H 3.229866 2.145189 6.157206 12.251901 3.146155 34 H 3.230472 5.010942 1.933016 8.156679 4.366466 35 H 5.091318 6.136739 3.316961 10.938495 6.148905 36 H 6.924957 8.953038 3.344976 7.700964 8.222047 37 H 6.892966 9.094292 4.065649 5.629524 8.089976 38 H 8.066830 10.291263 5.831114 3.485881 9.097310 39 H 6.604230 8.657404 4.894088 3.488859 7.457323 40 H 5.119153 7.208106 2.530718 5.641237 6.206005 41 H 4.201983 4.550515 4.944999 10.729450 4.595761 42 H 7.129322 6.249631 8.280944 14.926813 7.140265 43 H 6.715129 6.103007 7.438729 14.689743 6.986866 44 H 3.263701 3.958502 4.077598 10.951262 4.120688 45 H 2.520379 4.181391 2.755495 9.195472 3.746160 46 H 5.635921 6.957643 3.005703 9.656268 6.662367 47 H 6.638056 7.923506 3.472886 10.549268 7.743680 48 H 6.092831 6.951973 4.187343 11.338530 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386893 1.551823 0.000000 14 C 4.799424 2.545196 1.563355 0.000000 15 C 5.895167 3.919047 2.562067 1.535127 0.000000 16 C 5.460384 2.976451 2.526698 1.506845 2.481719 17 C 7.236346 4.808036 4.826089 3.916753 4.665898 18 C 6.680755 4.390960 4.277092 3.673235 4.351175 19 C 10.349790 8.951831 8.927782 8.921266 9.276820 20 C 7.383752 5.363042 5.287832 4.937675 5.488931 21 C 8.362327 6.396956 6.525179 6.143802 6.775056 22 C 9.233793 7.471620 7.589858 7.341024 7.892030 23 C 9.233221 7.660982 7.624635 7.539663 7.941796 24 C 8.356059 6.823519 6.599960 6.600222 6.884437 25 C 7.388645 5.631527 5.348159 5.240415 5.573904 26 C 3.311835 2.515273 1.525467 2.537207 2.998825 27 C 3.728515 3.582608 2.535951 3.621159 3.663566 28 C 4.389215 4.717837 3.805916 4.764106 4.653951 29 C 4.697250 5.075128 4.347948 5.118541 5.094458 30 C 4.367900 4.385603 3.844191 4.417130 4.637186 31 C 3.678107 3.103678 2.557356 3.122477 3.617058 32 H 3.130481 4.461634 5.222115 6.633791 7.634830 33 H 1.080397 2.862560 3.591028 4.876497 5.919307 34 H 4.378180 2.658183 1.930825 2.489939 3.086000 35 H 4.917047 2.740300 2.164064 1.091867 2.153751 36 H 8.159779 5.769111 5.885545 4.952576 5.662551 37 H 8.604658 6.548574 6.813276 6.306132 7.047887 38 H 10.066997 8.330117 8.549230 8.270342 8.869587 39 H 8.604202 7.280103 6.942026 7.076627 7.227354 40 H 6.845688 5.148798 4.635736 4.618389 4.802840 41 H 4.016025 3.827847 2.732285 3.865171 3.817038 42 H 5.527479 6.121992 5.430737 6.168615 6.057668 43 H 5.013229 5.061999 4.689608 5.088480 5.348188 44 H 2.725995 1.089814 2.184531 2.816709 4.228143 45 H 3.299217 1.089354 2.176918 2.735603 4.181210 46 H 6.069634 4.220290 2.781830 2.168653 1.091192 47 H 6.848161 4.712034 3.512143 2.171897 1.091935 48 H 5.883326 4.245124 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363583 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434246 2.792679 24 C 5.541632 4.933513 3.763056 2.452704 2.418696 25 C 4.160094 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764204 10.295916 6.771170 27 C 4.878297 7.245452 6.566110 10.540958 7.384110 28 C 6.127901 8.532493 7.914710 11.877412 8.761557 29 C 6.575929 8.988850 8.556219 12.919446 9.553527 30 C 5.869396 8.216841 7.963502 12.729707 9.095429 31 C 4.530375 6.859197 6.612005 11.484822 7.766193 32 H 6.772566 7.962739 7.060518 8.854854 7.138111 33 H 5.741493 7.651098 7.229811 11.268259 8.081992 34 H 2.451170 4.201302 3.186772 7.100569 3.790046 35 H 2.120158 4.265887 4.331646 9.799381 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820896 2.742411 2.723920 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672084 3.401621 39 H 6.183638 5.870720 4.631880 2.673226 3.401334 40 H 3.782501 4.021681 2.686133 4.591149 2.147611 41 H 4.901219 7.149266 6.296227 9.786981 6.927989 42 H 7.639252 10.054213 9.631883 13.937855 10.623510 43 H 6.509478 8.771558 8.658743 13.616892 9.865590 44 H 3.391313 5.163528 5.013868 9.865019 6.126699 45 H 2.566225 3.952368 3.545711 8.111458 4.479867 46 H 2.769555 4.794069 4.199596 8.596570 5.102666 47 H 2.685485 4.465471 4.391182 9.443537 5.585737 48 H 3.436835 5.699225 5.407529 10.257512 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035583 9.075610 9.032099 7.931294 6.723575 27 C 8.708511 9.616688 9.375181 8.161165 7.077487 28 C 10.088639 10.998341 10.734672 9.499883 8.439007 29 C 10.842952 11.851628 11.714376 10.535080 9.393698 30 C 10.318484 11.425889 11.450532 10.366118 9.137300 31 C 8.964466 10.094452 10.178196 9.144783 7.885514 32 H 7.904282 8.342115 8.066727 7.310062 6.814900 33 H 9.087737 10.044268 10.101219 9.207098 8.159299 34 H 5.113553 6.003000 5.845748 4.732422 3.546451 35 H 6.797444 8.066006 8.394747 7.543184 6.170651 36 H 2.929036 4.246076 5.260283 5.270603 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271311 9.065241 8.692101 7.425253 6.442467 42 H 11.919799 12.917808 12.752308 11.552660 10.432630 43 H 11.041177 12.200683 12.309059 11.271460 10.010174 44 H 7.081495 8.234143 8.545231 7.775774 6.546553 45 H 5.411444 6.506061 6.802111 6.089275 4.906379 46 H 6.455900 7.444822 7.324649 6.170912 4.939779 47 H 6.780466 7.938236 8.093219 7.130921 5.817630 48 H 7.837395 8.942066 8.944587 7.837207 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638025 5.628032 6.451500 7.214082 7.222843 33 H 3.154599 3.663428 4.068328 4.068413 3.605806 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761197 4.036019 4.987787 5.044224 4.092295 36 H 7.308899 8.320945 9.602675 10.028795 9.212815 37 H 8.334142 9.147360 10.513030 11.153265 10.504703 38 H 10.051048 10.637764 12.021099 12.844301 12.372107 39 H 8.156038 8.202208 9.488763 10.616709 10.588981 40 H 5.909355 6.146832 7.486497 8.491038 8.327072 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913692 4.968198 4.034065 45 H 3.460707 4.489026 5.708188 6.127790 5.421317 46 H 3.319655 3.649659 4.729935 5.436236 5.220043 47 H 4.008904 4.725185 5.635939 5.959914 5.408473 48 H 2.672602 3.194833 3.928988 4.239608 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482852 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435467 4.996802 4.958507 0.000000 35 H 2.825993 7.126516 4.790431 3.490809 0.000000 36 H 7.857973 8.771462 8.579788 5.241507 5.210257 37 H 9.129057 8.364994 9.264325 5.641477 6.806740 38 H 11.025379 9.094186 10.880941 7.025247 8.932645 39 H 9.443117 7.358041 9.480512 5.016873 8.082113 40 H 7.133597 6.456009 7.577528 2.762991 5.631863 41 H 3.363282 5.287709 4.219948 3.180650 4.520110 42 H 3.383830 7.994868 4.832810 6.932984 6.050644 43 H 2.132291 8.009842 4.112023 6.554897 4.560609 44 H 2.795307 5.157571 2.687335 3.642212 2.566839 45 H 4.096931 4.596042 3.788577 2.556630 3.026867 46 H 4.243606 7.405493 6.247138 2.661313 3.059937 47 H 4.431358 8.590076 6.841763 3.892254 2.515895 48 H 3.072644 7.889569 5.747176 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316757 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743703 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821469 10.108629 7.363616 5.465898 42 H 11.090124 12.235569 13.915632 11.593424 9.509788 43 H 9.718457 11.143429 13.114955 11.547307 9.242495 44 H 6.059214 7.091817 9.038709 8.290297 6.108934 45 H 4.860858 5.513471 7.322407 6.659481 4.598406 46 H 5.801912 6.886812 8.469236 6.397733 4.060294 47 H 5.352694 6.962102 8.866980 7.550220 5.159915 48 H 6.692474 8.111257 9.929690 8.104833 5.718828 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967134 4.508146 0.000000 45 H 4.571876 7.185466 6.066511 1.770685 0.000000 46 H 3.490952 6.390438 6.053680 4.763551 4.408174 47 H 4.893990 6.873568 5.987121 4.914528 4.827104 48 H 3.557203 5.135105 4.549716 4.420178 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4772954016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000038 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000140 -0.000000070 2 9 0.000000189 0.000000755 0.000000398 3 9 0.000000014 0.000000688 0.000000197 4 8 -0.000000126 0.000000177 -0.000000114 5 7 0.000000678 -0.000000416 0.000000450 6 7 -0.000000060 -0.000000181 0.000000418 7 7 0.000000708 -0.000000308 0.000000400 8 7 0.000000091 -0.000000230 0.000000009 9 7 -0.000000313 -0.000001523 -0.000000575 10 6 0.000000265 -0.000000264 0.000000502 11 6 0.000000230 0.000000364 0.000000737 12 6 0.000000349 0.000000376 0.000000405 13 6 0.000000172 0.000000083 0.000000160 14 6 -0.000000066 0.000000487 -0.000000151 15 6 -0.000000191 0.000000462 -0.000000274 16 6 -0.000000355 0.000000308 -0.000000306 17 6 0.000000012 -0.000000198 -0.000000141 18 6 -0.000000336 -0.000000194 -0.000000086 19 6 -0.000000635 -0.000001160 -0.000000796 20 6 -0.000000315 -0.000000518 -0.000000358 21 6 -0.000000248 -0.000000661 -0.000000334 22 6 -0.000000391 -0.000000891 -0.000000334 23 6 -0.000000256 -0.000001047 -0.000000521 24 6 -0.000000294 -0.000000872 -0.000000559 25 6 -0.000000375 -0.000000538 -0.000000416 26 6 0.000000260 0.000000406 0.000000100 27 6 -0.000000134 0.000000502 0.000000210 28 6 0.000000282 0.000000571 0.000000063 29 6 0.000000204 0.000000863 0.000000412 30 6 0.000000161 0.000000913 0.000000428 31 6 0.000000338 0.000000583 0.000000278 32 1 0.000000400 -0.000000582 0.000000528 33 1 0.000000481 0.000000235 0.000000638 34 1 -0.000000145 0.000000003 -0.000000190 35 1 0.000000092 0.000000491 0.000000086 36 1 -0.000000124 -0.000000156 -0.000000298 37 1 -0.000000119 -0.000000627 -0.000000296 38 1 -0.000000273 -0.000001053 -0.000000451 39 1 -0.000000408 -0.000000852 -0.000000583 40 1 -0.000000300 -0.000000418 -0.000000419 41 1 0.000000008 0.000000279 0.000000033 42 1 0.000000275 0.000001043 0.000000334 43 1 0.000000341 0.000001071 0.000000491 44 1 0.000000374 0.000000205 0.000000503 45 1 0.000000165 -0.000000053 0.000000230 46 1 -0.000000226 0.000000384 -0.000000304 47 1 -0.000000239 0.000000631 -0.000000304 48 1 -0.000000160 0.000000721 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001523 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000069 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 3.96D-11 DEPred=-3.24D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.92956229D-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= 2.84207048D-03 Quartic linear search produced a step of -0.82221. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86514 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.255064D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927009 6.670888 2 9 0 -1.997760 10.815092 2.821747 3 9 0 2.359735 9.388040 -0.061919 4 8 0 1.085628 8.421245 4.461233 5 7 0 1.126775 11.192987 5.092107 6 7 0 2.133669 10.914661 5.950896 7 7 0 2.715841 12.606085 4.574905 8 7 0 -0.490479 7.381942 6.489621 9 7 0 3.766022 4.254066 11.994211 10 6 0 3.058704 11.785224 5.601522 11 6 0 1.495606 12.200615 4.282492 12 6 0 -0.102810 10.428001 5.112369 13 6 0 -0.055574 9.191732 4.175585 14 6 0 -1.349480 8.336417 4.371343 15 6 0 -1.363214 7.113832 3.443058 16 6 0 -1.475571 7.878475 5.801368 17 6 0 -2.192674 7.231303 8.033133 18 6 0 -0.873232 7.015048 7.765430 19 6 0 2.983998 4.723199 11.281814 20 6 0 0.122016 6.432875 8.683171 21 6 0 -0.114147 6.374122 10.060771 22 6 0 0.817840 5.812385 10.915239 23 6 0 2.013696 5.303863 10.399542 24 6 0 2.264837 5.364895 9.026422 25 6 0 1.323779 5.925800 8.179836 26 6 0 0.065311 9.651164 2.725979 27 6 0 1.174694 9.300939 1.960735 28 6 0 1.276522 9.742009 0.653126 29 6 0 0.310452 10.530601 0.055135 30 6 0 -0.801531 10.887480 0.807234 31 6 0 -0.900510 10.445492 2.113004 32 1 0 4.012331 11.835293 6.108018 33 1 0 0.851244 12.602829 3.514196 34 1 0 0.925575 7.985657 5.320492 35 1 0 -2.207847 8.969394 4.137415 36 1 0 -2.742832 7.006192 8.933917 37 1 0 -1.027326 6.785510 10.475282 38 1 0 0.628406 5.772804 11.981489 39 1 0 3.192718 4.971078 8.628301 40 1 0 1.513367 5.968221 7.114582 41 1 0 1.952441 8.686515 2.392888 42 1 0 0.429430 10.854606 -0.971504 43 1 0 -1.592436 11.502718 0.395395 44 1 0 -0.928566 11.082714 4.834568 45 1 0 -0.245209 10.104492 6.142785 46 1 0 -0.478087 6.499650 3.616350 47 1 0 -2.251509 6.506135 3.627334 48 1 0 -1.372647 7.422602 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476904 3.880729 5.598394 2.842930 0.000000 6 N 5.963123 5.183646 6.207707 3.087816 1.352338 7 N 7.660957 5.338468 5.655330 4.492594 2.188486 8 N 2.551573 5.245161 7.420973 2.771033 4.369510 9 N 9.342945 12.665004 13.178984 9.016411 10.136729 10 C 7.242494 5.851165 6.189477 4.063207 2.083890 11 C 6.630864 4.032003 5.247019 3.805742 1.344183 12 C 4.116109 2.997936 5.823994 2.421453 1.448273 13 C 4.044526 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994218 5.875202 2.438242 3.848549 15 C 3.699055 3.806311 5.596181 2.956829 5.055583 16 C 1.735330 4.215986 7.167043 2.941140 4.273318 17 C 1.718774 6.327722 9.534454 4.992163 5.946706 18 C 2.540405 6.336000 8.794917 4.090507 5.348071 19 C 8.188603 11.554298 12.281316 7.987470 9.144392 20 C 3.985330 7.619289 9.498262 4.765178 6.046812 21 C 4.700654 8.699062 10.847703 6.081530 7.031996 22 C 6.073184 9.922665 11.647349 6.966495 7.934429 23 C 6.759168 10.192566 11.235765 6.770739 7.977297 24 C 6.291673 9.293674 9.939449 5.618965 7.123249 25 C 4.977411 7.977901 8.999269 4.484637 6.108693 26 C 5.271429 2.370688 3.620220 2.358994 3.017034 27 C 6.426981 3.619180 2.345856 2.652222 3.658911 28 C 7.589225 4.071283 1.345338 4.035162 4.672506 29 C 7.832706 3.614266 2.349193 4.946107 5.145506 30 C 6.919361 2.344028 3.605184 4.795351 4.708699 31 C 5.605982 1.357526 4.059273 3.681915 3.680176 32 H 8.027205 6.925429 6.840193 4.788864 3.125870 33 H 6.817627 3.433993 5.039743 4.293886 2.133864 34 H 4.129603 4.774444 5.744027 0.976566 3.221740 35 H 2.845341 2.276339 6.218720 3.354444 4.120134 36 H 2.454349 7.240267 10.612938 6.055112 6.874781 37 H 4.424469 8.703785 11.370047 6.580957 7.283171 38 H 6.770437 10.780644 12.692955 7.986084 8.780110 39 H 7.115400 9.737023 9.783831 5.805854 7.448821 40 H 4.918649 7.365366 7.994603 3.638758 5.615874 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864407 4.503506 2.589255 5.988862 6.112952 43 H 7.354134 2.554271 4.505625 5.761816 5.435913 44 H 4.186264 2.294830 6.136810 3.358537 2.074347 45 H 3.532785 3.821737 6.767377 2.726181 2.042324 46 H 4.196415 4.643688 5.470438 2.617548 5.175022 47 H 3.436247 4.390953 6.571114 3.936942 5.960281 48 H 4.593224 3.475720 4.882340 3.362097 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421705 0.000000 9 N 9.140556 11.220749 7.629019 0.000000 10 C 1.317434 1.358422 5.724886 9.903793 0.000000 11 C 2.200994 1.318668 5.659997 11.303674 2.087024 12 C 2.437581 3.602459 3.365351 10.022230 3.475126 13 C 3.303482 4.415654 2.969722 10.005801 4.296304 14 C 4.612446 5.899011 2.477097 10.046994 5.730594 15 C 5.741406 6.934307 3.180424 10.373502 6.784854 16 C 4.718834 6.436027 1.300248 8.886054 5.988513 17 C 6.051452 8.058606 2.302734 7.749848 7.363959 18 C 5.247950 7.370251 1.381593 6.857718 6.549596 19 C 8.214375 10.353474 6.488915 1.157220 9.063305 20 C 5.621252 7.855845 2.467294 5.384142 6.838738 21 C 6.523821 8.771597 3.729670 4.825820 7.696227 22 C 7.239428 9.484545 4.874556 3.504900 8.302521 23 C 7.161417 9.367062 5.086923 2.591465 8.131487 24 C 6.346335 8.512006 4.253893 3.506461 7.319890 25 C 5.523842 7.717484 2.875536 4.827910 6.632535 26 C 4.034182 4.378972 4.429817 11.345663 4.667266 27 C 4.409661 4.486981 5.192895 11.526341 4.793380 28 C 5.493285 5.065068 6.538875 12.842715 5.642475 29 C 6.183172 5.524658 7.208200 13.923986 6.315804 30 C 5.922280 5.433309 6.683942 13.784527 6.220335 31 C 4.914853 4.879253 5.358008 12.559799 5.444266 32 H 2.098004 2.150684 6.344545 9.601195 1.080948 33 H 3.229866 2.145189 6.157194 12.251875 3.146155 34 H 3.230474 5.010919 1.933014 8.156680 4.366455 35 H 5.091319 6.136743 3.316960 10.938495 6.148908 36 H 6.924941 8.953038 3.344976 7.700960 8.222033 37 H 6.892884 9.094220 4.065640 5.629525 8.089890 38 H 8.066756 10.291190 5.831110 3.485881 9.097226 39 H 6.604261 8.657411 4.894094 3.488859 7.457341 40 H 5.119200 7.208131 2.530728 5.641237 6.206041 41 H 4.202012 4.550496 4.944997 10.729450 4.595776 42 H 7.129352 6.249640 8.280943 14.926813 7.140295 43 H 6.715151 6.103029 7.438729 14.689743 6.986893 44 H 3.263696 3.958508 4.077601 10.951259 4.120687 45 H 2.520369 4.181391 2.755490 9.195469 3.746155 46 H 5.635929 6.957625 3.005708 9.656276 6.662364 47 H 6.638059 7.923499 3.472888 10.549272 7.743679 48 H 6.092845 6.951968 4.187346 11.338537 6.995841 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895156 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976453 2.526699 1.506845 2.481719 17 C 7.236350 4.808042 4.826091 3.916754 4.665896 18 C 6.680745 4.390960 4.277091 3.673235 4.351177 19 C 10.349762 8.951826 8.927781 8.921266 9.276825 20 C 7.383735 5.363040 5.287831 4.937675 5.488934 21 C 8.362287 6.396933 6.525165 6.143798 6.775063 22 C 9.233752 7.471599 7.589846 7.341021 7.892037 23 C 9.233196 7.660978 7.624634 7.539664 7.941800 24 C 8.356055 6.823534 6.599971 6.600228 6.884439 25 C 7.388648 5.631547 5.348172 5.240420 5.573905 26 C 3.311824 2.515274 1.525467 2.537206 2.998823 27 C 3.728493 3.582608 2.535950 3.621158 3.663564 28 C 4.389196 4.717838 3.805916 4.764106 4.653949 29 C 4.697242 5.075129 4.347948 5.118541 5.094457 30 C 4.367904 4.385604 3.844191 4.417131 4.637184 31 C 3.678112 3.103680 2.557357 3.122477 3.617057 32 H 3.130481 4.461633 5.222122 6.633791 7.634834 33 H 1.080397 2.862561 3.591007 4.876490 5.919288 34 H 4.378156 2.658183 1.930825 2.489939 3.086000 35 H 4.917052 2.740301 2.164063 1.091867 2.153751 36 H 8.159788 5.769118 5.885547 4.952576 5.662549 37 H 8.604603 6.548535 6.813252 6.306122 7.047893 38 H 10.066943 8.330086 8.549212 8.270337 8.869595 39 H 8.604211 7.280130 6.942046 7.076635 7.227355 40 H 6.845714 5.148838 4.635764 4.618400 4.802837 41 H 4.015994 3.827847 2.732284 3.865169 3.817035 42 H 5.527472 6.121992 5.430737 6.168615 6.057667 43 H 5.013241 5.062000 4.689609 5.088481 5.348187 44 H 2.726004 1.089814 2.184533 2.816716 4.228149 45 H 3.299221 1.089354 2.176917 2.735600 4.181209 46 H 6.069614 4.220290 2.781828 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883316 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606243 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196967 4.266270 1.434245 2.792678 24 C 5.541635 4.933509 3.763056 2.452704 2.418695 25 C 4.160097 3.753838 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295916 6.771169 27 C 4.878296 7.245452 6.566109 10.540958 7.384109 28 C 6.127901 8.532494 7.914709 11.877412 8.761556 29 C 6.575929 8.988851 8.556218 12.919446 9.553526 30 C 5.869397 8.216844 7.963502 12.729706 9.095429 31 C 4.530375 6.859200 6.612005 11.484821 7.766193 32 H 6.772556 7.962717 7.060489 8.854802 7.138073 33 H 5.741493 7.651112 7.229807 11.268234 8.081980 34 H 2.451169 4.201302 3.186771 7.100570 3.790045 35 H 2.120158 4.265888 4.331646 9.799380 5.703164 36 H 3.489941 1.079241 2.204732 6.597065 2.932391 37 H 4.820889 2.742419 2.723919 4.581959 2.158009 38 H 6.859626 5.067073 4.644700 2.672083 3.401621 39 H 6.183642 5.870714 4.631880 2.673226 3.401334 40 H 3.782507 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786981 6.927987 42 H 7.639253 10.054215 9.631882 13.937854 10.623510 43 H 6.509480 8.771562 8.658744 13.616891 9.865590 44 H 3.391321 5.163540 5.013873 9.865017 6.126701 45 H 2.566224 3.952372 3.545709 8.111456 4.479864 46 H 2.769556 4.794069 4.199600 8.596578 5.102672 47 H 2.685483 4.465466 4.391181 9.443540 5.585738 48 H 3.436834 5.699223 5.407530 10.257519 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035571 9.075599 9.032099 7.931306 6.723588 27 C 8.708499 9.616677 9.375180 8.161176 7.077499 28 C 10.088628 10.998331 10.734672 9.499894 8.439019 29 C 10.842940 11.851618 11.714375 10.535091 9.393709 30 C 10.318472 11.425879 11.450531 10.366129 9.137312 31 C 8.964454 10.094441 10.178196 9.144794 7.885526 32 H 7.904206 8.342036 8.066678 7.310053 6.814899 33 H 9.087707 10.044236 10.101197 9.207094 8.159301 34 H 5.113542 6.002991 5.845748 4.732434 3.546466 35 H 6.797438 8.066001 8.394747 7.543189 6.170656 36 H 2.929044 4.246080 5.260279 5.270594 4.274717 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271299 9.065231 8.692100 7.425263 6.442478 42 H 11.919787 12.917798 12.752308 11.552670 10.432642 43 H 11.041165 12.200672 12.309059 11.271471 10.010186 44 H 7.081477 8.234127 8.545230 7.775791 6.546574 45 H 5.411419 6.506040 6.802108 6.089292 4.906400 46 H 6.455910 7.444833 7.324656 6.170915 4.939780 47 H 6.780476 7.938245 8.093222 7.130916 5.817623 48 H 7.837400 8.942072 8.944593 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638047 5.628062 6.451537 7.214119 7.222875 33 H 3.154569 3.663377 4.068276 4.068376 3.605791 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092296 36 H 7.308901 8.320946 9.602676 10.028797 9.212819 37 H 8.334119 9.147338 10.513009 11.153243 10.504680 38 H 10.051031 10.637747 12.021083 12.844284 12.372090 39 H 8.156058 8.202228 9.488783 10.616728 10.589000 40 H 5.909381 6.146857 7.486520 8.491061 8.327095 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982127 4.913691 4.968196 4.034065 45 H 3.460707 4.489027 5.708188 6.127790 5.421316 46 H 3.319651 3.649653 4.729930 5.436231 5.220039 47 H 4.008903 4.725183 5.635938 5.959914 5.408474 48 H 2.672601 3.194832 3.928988 4.239607 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482877 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996795 4.958479 0.000000 35 H 2.825993 7.126518 4.790437 3.490808 0.000000 36 H 7.857976 8.771440 8.579808 5.241507 5.210259 37 H 9.129034 8.364894 9.264284 5.641457 6.806727 38 H 11.025362 9.094085 10.880898 7.025233 8.932637 39 H 9.443136 7.358060 9.480516 5.016893 8.082121 40 H 7.133622 6.456046 7.577547 2.763025 5.631873 41 H 3.363282 5.287735 4.219891 3.180649 4.520109 42 H 3.383830 7.994908 4.832775 6.932983 6.050645 43 H 2.132291 8.009873 4.112023 6.554897 4.560611 44 H 2.795309 5.157568 2.687351 3.642214 2.566847 45 H 4.096930 4.596034 3.788586 2.556631 3.026863 46 H 4.243602 7.405494 6.247107 2.661313 3.059937 47 H 4.431357 8.590076 6.841751 3.892253 2.515896 48 H 3.072641 7.889582 5.747154 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282185 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821447 10.108613 7.363636 5.465923 42 H 11.090126 12.235547 13.915615 11.593443 9.509810 43 H 9.718462 11.143407 13.114938 11.547326 9.242518 44 H 6.059229 7.091782 9.038682 8.290325 6.108972 45 H 4.860864 5.513427 7.322376 6.659510 4.598448 46 H 5.801911 6.886823 8.469249 6.397733 4.060288 47 H 5.352688 6.962117 8.866994 7.550210 5.159898 48 H 6.692472 8.111260 9.929696 8.104838 5.718829 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967132 4.508146 0.000000 45 H 4.571877 7.185466 6.066510 1.770685 0.000000 46 H 3.490945 6.390433 6.053677 4.763556 4.408173 47 H 4.893987 6.873569 5.987123 4.914536 4.827101 48 H 3.557203 5.135105 4.549714 4.420182 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4774376651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000007 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000031 0.000003 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3132 1506. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000214 -0.000000026 2 9 0.000000307 0.000000710 0.000000370 3 9 0.000000147 0.000000639 0.000000080 4 8 -0.000000049 -0.000000062 0.000000043 5 7 0.000000442 -0.000000078 0.000000353 6 7 0.000000256 -0.000000279 0.000000262 7 7 0.000000640 -0.000000046 0.000000499 8 7 -0.000000207 -0.000000314 -0.000000236 9 7 -0.000000378 -0.000001453 -0.000000682 10 6 0.000000270 -0.000000551 0.000000563 11 6 0.000000189 0.000000087 0.000000879 12 6 0.000000346 0.000000002 0.000000324 13 6 0.000000062 0.000000412 0.000000090 14 6 -0.000000073 0.000000341 -0.000000060 15 6 -0.000000174 0.000000577 -0.000000193 16 6 -0.000000028 0.000000233 -0.000000213 17 6 -0.000000096 0.000000051 -0.000000153 18 6 -0.000000208 -0.000000296 -0.000000129 19 6 -0.000000641 -0.000001219 -0.000000745 20 6 -0.000000263 -0.000000455 -0.000000314 21 6 -0.000000319 -0.000000830 -0.000000414 22 6 -0.000000177 -0.000000964 -0.000000462 23 6 -0.000000306 -0.000000998 -0.000000481 24 6 -0.000000386 -0.000000827 -0.000000440 25 6 -0.000000221 -0.000000444 -0.000000382 26 6 0.000000173 0.000000502 0.000000189 27 6 0.000000064 0.000000467 0.000000102 28 6 0.000000053 0.000000612 0.000000367 29 6 0.000000220 0.000000930 0.000000264 30 6 0.000000269 0.000000882 0.000000374 31 6 0.000000231 0.000000617 0.000000447 32 1 0.000000434 -0.000000523 0.000000504 33 1 0.000000469 0.000000290 0.000000618 34 1 -0.000000059 -0.000000001 -0.000000133 35 1 0.000000027 0.000000521 0.000000074 36 1 -0.000000115 -0.000000143 -0.000000237 37 1 -0.000000175 -0.000000642 -0.000000266 38 1 -0.000000299 -0.000001067 -0.000000453 39 1 -0.000000423 -0.000000844 -0.000000589 40 1 -0.000000306 -0.000000408 -0.000000440 41 1 -0.000000011 0.000000313 -0.000000005 42 1 0.000000245 0.000001037 0.000000366 43 1 0.000000316 0.000001059 0.000000489 44 1 0.000000289 0.000000208 0.000000310 45 1 0.000000164 0.000000078 0.000000288 46 1 -0.000000257 0.000000380 -0.000000319 47 1 -0.000000264 0.000000596 -0.000000320 48 1 -0.000000138 0.000000687 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000059 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 Trust test= 0.00D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.61218000D-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= 2.84207050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.686934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927033 6.670897 2 9 0 -1.997753 10.815093 2.821750 3 9 0 2.359743 9.388039 -0.061914 4 8 0 1.085625 8.421233 4.461233 5 7 0 1.126774 11.192983 5.092103 6 7 0 2.133682 10.914645 5.950871 7 7 0 2.715826 12.606095 4.574899 8 7 0 -0.490486 7.381931 6.489619 9 7 0 3.766031 4.254076 11.994205 10 6 0 3.058710 11.785217 5.601497 11 6 0 1.495587 12.200628 4.282501 12 6 0 -0.102808 10.427993 5.112370 13 6 0 -0.055574 9.191725 4.175585 14 6 0 -1.349483 8.336413 4.371342 15 6 0 -1.363218 7.113826 3.443060 16 6 0 -1.475575 7.878475 5.801369 17 6 0 -2.192673 7.231326 8.033142 18 6 0 -0.873237 7.015050 7.765433 19 6 0 2.984002 4.723204 11.281810 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114159 6.374098 10.060770 22 6 0 0.817830 5.812364 10.915235 23 6 0 2.013696 5.303865 10.399540 24 6 0 2.264844 5.364916 9.026422 25 6 0 1.323783 5.925820 8.179837 26 6 0 0.065314 9.651159 2.725980 27 6 0 1.174698 9.300934 1.960738 28 6 0 1.276529 9.742008 0.653131 29 6 0 0.310462 10.530604 0.055140 30 6 0 -0.801521 10.887484 0.807238 31 6 0 -0.900504 10.445491 2.113006 32 1 0 4.012344 11.835280 6.107977 33 1 0 0.851211 12.602853 3.514222 34 1 0 0.925570 7.985645 5.320492 35 1 0 -2.207848 8.969391 4.137413 36 1 0 -2.742830 7.006231 8.933931 37 1 0 -1.027346 6.785469 10.475282 38 1 0 0.628391 5.772767 11.981484 39 1 0 3.192732 4.971116 8.628301 40 1 0 1.513378 5.968256 7.114586 41 1 0 1.952442 8.686506 2.392889 42 1 0 0.429443 10.854613 -0.971498 43 1 0 -1.592424 11.502725 0.395401 44 1 0 -0.928566 11.082704 4.834569 45 1 0 -0.245206 10.104485 6.142787 46 1 0 -0.478094 6.499641 3.616356 47 1 0 -2.251516 6.506133 3.627333 48 1 0 -1.372645 7.422594 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910689 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476888 3.880718 5.598386 2.842936 0.000000 6 N 5.963117 5.183634 6.207673 3.087807 1.352338 7 N 7.660940 5.338450 5.655326 4.492610 2.188486 8 N 2.551573 5.245161 7.420974 2.771033 4.369519 9 N 9.342947 12.664994 13.178969 9.016399 10.136721 10 C 7.242485 5.851149 6.189445 4.063207 2.083890 11 C 6.630843 4.031988 5.247034 3.805764 1.344183 12 C 4.116092 2.997933 5.823992 2.421454 1.448272 13 C 4.044520 2.870584 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875205 2.438242 3.848550 15 C 3.699066 3.806315 5.596188 2.956826 5.055583 16 C 1.735330 4.215984 7.167045 2.941138 4.273317 17 C 1.718774 6.327715 9.534455 4.992159 5.946693 18 C 2.540405 6.335997 8.794918 4.090504 5.348070 19 C 8.188605 11.554290 12.281305 7.987461 9.144386 20 C 3.985330 7.619285 9.498261 4.765175 6.046814 21 C 4.700653 8.699067 10.847707 6.081534 7.032013 22 C 6.073185 9.922667 11.647350 6.966496 7.934442 23 C 6.759170 10.192560 11.235758 6.770731 7.977295 24 C 6.291676 9.293660 9.939436 5.618949 7.123232 25 C 4.977413 7.977888 8.999257 4.484621 6.108676 26 C 5.271425 2.370688 3.620220 2.358994 3.017028 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589225 4.071283 1.345338 4.035162 4.672497 29 C 7.832706 3.614266 2.349193 4.946107 5.145494 30 C 6.919359 2.344028 3.605184 4.795351 4.708686 31 C 5.605977 1.357526 4.059273 3.681915 3.680165 32 H 8.027200 6.925412 6.840148 4.788859 3.125869 33 H 6.817599 3.433978 5.039786 4.293917 2.133864 34 H 4.129599 4.774443 5.744028 0.976566 3.221748 35 H 2.845340 2.276341 6.218721 3.354444 4.120133 36 H 2.454348 7.240257 10.612939 6.055107 6.874763 37 H 4.424468 8.703799 11.370059 6.580969 7.283201 38 H 6.770437 10.780650 12.692959 7.986089 8.780130 39 H 7.115402 9.737003 9.783809 5.805830 7.448792 40 H 4.918652 7.365345 7.994585 3.638729 5.615841 41 H 6.570627 4.507643 2.585363 2.258271 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112939 43 H 7.354130 2.554271 4.505625 5.761816 5.435898 44 H 4.186240 2.294824 6.136807 3.358537 2.074345 45 H 3.532768 3.821736 6.767375 2.726183 2.042325 46 H 4.196423 4.643694 5.470450 2.617546 5.175026 47 H 3.436265 4.390956 6.571121 3.936941 5.960281 48 H 4.593235 3.475727 4.882344 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421719 0.000000 9 N 9.140549 11.220751 7.629016 0.000000 10 C 1.317434 1.358423 5.724900 9.903792 0.000000 11 C 2.200994 1.318668 5.660008 11.303671 2.087024 12 C 2.437582 3.602458 3.365353 10.022216 3.475125 13 C 3.303473 4.415658 2.969723 10.005791 4.296299 14 C 4.612443 5.899013 2.477097 10.046989 5.730592 15 C 5.741398 6.934312 3.180419 10.373498 6.784849 16 C 4.718836 6.436028 1.300248 8.886052 5.988515 17 C 6.051450 8.058594 2.302734 7.749852 7.363955 18 C 5.247956 7.370255 1.381593 6.857718 6.549604 19 C 8.214372 10.353480 6.488913 1.157220 9.063309 20 C 5.621260 7.855854 2.467293 5.384142 6.838749 21 C 6.523850 8.771623 3.729674 4.825820 7.696260 22 C 7.239451 9.484568 4.874557 3.504901 8.302550 23 C 7.161419 9.367070 5.086922 2.591465 8.131494 24 C 6.346315 8.511998 4.253888 3.506460 7.319877 25 C 5.523822 7.717476 2.875529 4.827909 6.632522 26 C 4.034162 4.378968 4.429818 11.345651 4.667249 27 C 4.409634 4.486982 5.192897 11.526328 4.793358 28 C 5.493254 5.065061 6.538876 12.842701 5.642446 29 C 6.183143 5.524641 7.208202 13.923973 6.315772 30 C 5.922256 5.433289 6.683943 13.784515 6.220307 31 C 4.914834 4.879238 5.358008 12.559787 5.444245 32 H 2.098004 2.150684 6.344560 9.601198 1.080948 33 H 3.229866 2.145189 6.157204 12.251872 3.146155 34 H 3.230473 5.010937 1.933014 8.156670 4.366462 35 H 5.091319 6.136740 3.316961 10.938492 6.148906 36 H 6.924935 8.953020 3.344975 7.700968 8.222024 37 H 6.892931 9.094259 4.065648 5.629524 8.089939 38 H 8.066790 10.291222 5.831113 3.485882 9.097265 39 H 6.604222 8.657390 4.894087 3.488858 7.457310 40 H 5.119157 7.208106 2.530717 5.641236 6.206007 41 H 4.201986 4.550506 4.944998 10.729436 4.595759 42 H 7.129321 6.249620 8.280945 14.926800 7.140260 43 H 6.715129 6.103004 7.438730 14.689731 6.986865 44 H 3.263700 3.958503 4.077600 10.951246 4.120688 45 H 2.520377 4.181392 2.755496 9.195456 3.746160 46 H 5.635920 6.957637 3.005700 9.656268 6.662362 47 H 6.638055 7.923503 3.472885 10.549274 7.743677 48 H 6.092831 6.951969 4.187341 11.338529 6.995830 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895165 3.919047 2.562067 1.535127 0.000000 16 C 5.460382 2.976449 2.526697 1.506845 2.481720 17 C 7.236334 4.808026 4.826085 3.916754 4.665903 18 C 6.680745 4.390955 4.277089 3.673236 4.351178 19 C 10.349762 8.951816 8.927773 8.921263 9.276821 20 C 7.383739 5.363035 5.287829 4.937675 5.488932 21 C 8.362303 6.396941 6.525170 6.143801 6.775060 22 C 9.233766 7.471603 7.589848 7.341022 7.892033 23 C 9.233198 7.660969 7.624628 7.539661 7.941797 24 C 8.356046 6.823513 6.599956 6.600222 6.884436 25 C 7.388637 5.631526 5.348158 5.240414 5.573903 26 C 3.311832 2.515272 1.525466 2.537207 2.998827 27 C 3.728509 3.582607 2.535950 3.621160 3.663568 28 C 4.389206 4.717835 3.805916 4.764108 4.653956 29 C 4.697241 5.075125 4.347947 5.118544 5.094465 30 C 4.367895 4.385601 3.844190 4.417133 4.637192 31 C 3.678106 3.103676 2.557356 3.122479 3.617062 32 H 3.130480 4.461633 5.222114 6.633789 7.634826 33 H 1.080397 2.862559 3.591024 4.876497 5.919305 34 H 4.378176 2.658184 1.930825 2.489938 3.085996 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159763 5.769098 5.885540 4.952577 5.662559 37 H 8.604631 6.548555 6.813265 6.306130 7.047892 38 H 10.066964 8.330096 8.549218 8.270340 8.869591 39 H 8.604192 7.280100 6.942024 7.076626 7.227352 40 H 6.845690 5.148804 4.635740 4.618390 4.802837 41 H 4.016018 3.827847 2.732285 3.865171 3.817038 42 H 5.527469 6.121989 5.430737 6.168618 6.057676 43 H 5.013225 5.061996 4.689608 5.088483 5.348195 44 H 2.725995 1.089814 2.184531 2.816711 4.228145 45 H 3.299217 1.089354 2.176918 2.735603 4.181210 46 H 6.069631 4.220290 2.781830 2.168653 1.091192 47 H 6.848160 4.712034 3.512143 2.171897 1.091935 48 H 5.883325 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933514 3.763056 2.452703 2.418696 25 C 4.160093 3.753842 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295906 6.771167 27 C 4.878297 7.245450 6.566108 10.540947 7.384107 28 C 6.127902 8.532493 7.914709 11.877401 8.761554 29 C 6.575930 8.988850 8.556218 12.919436 9.553525 30 C 5.869397 8.216841 7.963502 12.729697 9.095427 31 C 4.530375 6.859195 6.612004 11.484812 7.766190 32 H 6.772560 7.962719 7.060501 8.854810 7.138089 33 H 5.741491 7.651089 7.229803 11.268233 8.081981 34 H 2.451168 4.201298 3.186769 7.100561 3.790042 35 H 2.120158 4.265888 4.331647 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820896 2.742412 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672084 3.401621 39 H 6.183637 5.870720 4.631880 2.673226 3.401334 40 H 3.782501 4.021679 2.686132 4.591149 2.147611 41 H 4.901219 7.149264 6.296225 9.786970 6.927986 42 H 7.639254 10.054214 9.631883 13.937844 10.623509 43 H 6.509480 8.771558 8.658743 13.616882 9.865588 44 H 3.391313 5.163520 5.013864 9.865006 6.126694 45 H 2.566222 3.952355 3.545704 8.111445 4.479859 46 H 2.769555 4.794074 4.199598 8.596570 5.102667 47 H 2.685486 4.465481 4.391186 9.443543 5.585741 48 H 3.436835 5.699230 5.407530 10.257511 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075600 9.032091 7.931291 6.723574 27 C 8.708503 9.616678 9.375173 8.161161 7.077486 28 C 10.088632 10.998331 10.734664 9.499879 8.439006 29 C 10.842945 11.851619 11.714368 10.535077 9.393698 30 C 10.318477 11.425881 11.450524 10.366115 9.137300 31 C 8.964459 10.094443 10.178189 9.144780 7.885513 32 H 7.904246 8.342073 8.066691 7.310041 6.814887 33 H 9.087718 10.044245 10.101198 9.207086 8.159293 34 H 5.113546 6.002992 5.845741 4.732419 3.546450 35 H 6.797443 8.066004 8.394746 7.543184 6.170651 36 H 2.929039 4.246078 5.260285 5.270604 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271303 9.065231 8.692092 7.425248 6.442466 42 H 11.919792 12.917799 12.752301 11.552657 10.432630 43 H 11.041170 12.200674 12.309052 11.271457 10.010174 44 H 7.081483 8.234129 8.545221 7.775770 6.546552 45 H 5.411428 6.506045 6.802099 6.089271 4.906378 46 H 6.455903 7.444824 7.324649 6.170910 4.939777 47 H 6.780475 7.938244 8.093224 7.130922 5.817630 48 H 7.837397 8.942068 8.944587 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638026 5.628031 6.451497 7.214079 7.222842 33 H 3.154593 3.663417 4.068313 4.068399 3.605798 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308896 8.320944 9.602675 10.028795 9.212814 37 H 8.334132 9.147350 10.513021 11.153256 10.504694 38 H 10.051036 10.637752 12.021087 12.844289 12.372095 39 H 8.156036 8.202205 9.488760 10.616707 10.588979 40 H 5.909358 6.146836 7.486501 8.491042 8.327076 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982126 4.913688 4.968193 4.034060 45 H 3.460707 4.489026 5.708186 6.127788 5.421315 46 H 3.319657 3.649662 4.729941 5.436243 5.220049 47 H 4.008905 4.725187 5.635944 5.959921 5.408480 48 H 2.672603 3.194834 3.928994 4.239616 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482853 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996799 4.958503 0.000000 35 H 2.825994 7.126516 4.790434 3.490808 0.000000 36 H 7.857970 8.771437 8.579776 5.241502 5.210258 37 H 9.129047 8.364952 9.264302 5.641468 6.806738 38 H 11.025367 9.094135 10.880912 7.025237 8.932643 39 H 9.443115 7.358026 9.480502 5.016872 8.082112 40 H 7.133600 6.456010 7.577530 2.762996 5.631863 41 H 3.363282 5.287707 4.219937 3.180649 4.520110 42 H 3.383830 7.994864 4.832795 6.932983 6.050647 43 H 2.132291 8.009840 4.112017 6.554897 4.560612 44 H 2.795305 5.157571 2.687336 3.642213 2.566843 45 H 4.096929 4.596042 3.788578 2.556633 3.026867 46 H 4.243610 7.405488 6.247134 2.661308 3.059937 47 H 4.431361 8.590072 6.841762 3.892251 2.515895 48 H 3.072648 7.889567 5.747174 3.761488 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282197 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821459 10.108617 7.363613 5.465901 42 H 11.090125 12.235560 13.915620 11.593422 9.509792 43 H 9.718456 11.143420 13.114944 11.547306 9.242499 44 H 6.059204 7.091800 9.038691 8.290296 6.108939 45 H 4.860843 5.513450 7.322386 6.659481 4.598413 46 H 5.801919 6.886817 8.469240 6.397730 4.060288 47 H 5.352707 6.962114 8.866991 7.550218 5.159910 48 H 6.692482 8.111260 9.929692 8.104830 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508141 0.000000 45 H 4.571876 7.185463 6.066508 1.770685 0.000000 46 H 3.490953 6.390446 6.053687 4.763553 4.408174 47 H 4.893990 6.873577 5.987129 4.914531 4.827103 48 H 3.557202 5.135115 4.549725 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782889977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000018 -0.000002 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3040 2474. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000166 -0.000000117 2 9 0.000000192 0.000000718 0.000000392 3 9 -0.000000023 0.000000656 0.000000189 4 8 -0.000000070 0.000000172 -0.000000088 5 7 0.000000321 -0.000000102 0.000000601 6 7 0.000000192 -0.000000351 0.000000246 7 7 0.000000474 -0.000000195 0.000000759 8 7 0.000000056 -0.000000001 -0.000000112 9 7 -0.000000501 -0.000001513 -0.000000659 10 6 0.000000520 -0.000000161 0.000000497 11 6 0.000000484 0.000000030 0.000000377 12 6 0.000000179 0.000000388 0.000000388 13 6 0.000000133 0.000000002 0.000000139 14 6 0.000000017 0.000000383 -0.000000071 15 6 -0.000000211 0.000000481 -0.000000260 16 6 -0.000000332 0.000000219 -0.000000046 17 6 -0.000000112 -0.000000117 -0.000000194 18 6 -0.000000254 -0.000000217 -0.000000259 19 6 -0.000000358 -0.000001214 -0.000000653 20 6 -0.000000180 -0.000000469 -0.000000362 21 6 -0.000000224 -0.000000690 -0.000000278 22 6 -0.000000389 -0.000000864 -0.000000405 23 6 -0.000000355 -0.000001034 -0.000000511 24 6 -0.000000327 -0.000000815 -0.000000575 25 6 -0.000000304 -0.000000538 -0.000000446 26 6 0.000000173 0.000000440 0.000000146 27 6 0.000000002 0.000000468 0.000000190 28 6 0.000000246 0.000000686 -0.000000013 29 6 0.000000211 0.000000813 0.000000394 30 6 0.000000211 0.000000910 0.000000437 31 6 0.000000239 0.000000709 0.000000172 32 1 0.000000384 -0.000000572 0.000000523 33 1 0.000000503 0.000000222 0.000000670 34 1 -0.000000069 -0.000000069 -0.000000062 35 1 0.000000076 0.000000506 0.000000110 36 1 -0.000000193 -0.000000219 -0.000000252 37 1 -0.000000170 -0.000000653 -0.000000286 38 1 -0.000000287 -0.000001087 -0.000000444 39 1 -0.000000418 -0.000000878 -0.000000589 40 1 -0.000000315 -0.000000450 -0.000000402 41 1 0.000000015 0.000000280 0.000000040 42 1 0.000000256 0.000001018 0.000000369 43 1 0.000000347 0.000001043 0.000000489 44 1 0.000000324 0.000000225 0.000000493 45 1 0.000000208 -0.000000078 0.000000241 46 1 -0.000000244 0.000000401 -0.000000313 47 1 -0.000000235 0.000000633 -0.000000303 48 1 -0.000000151 0.000000717 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000040 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 8.23D-11 DEPred=-2.69D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.33478754D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14252 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 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D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 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 0.000008 0.000004 NO Predicted change in Energy=-6.071263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927021 6.670893 2 9 0 -1.997755 10.815093 2.821749 3 9 0 2.359740 9.388038 -0.061915 4 8 0 1.085626 8.421238 4.461234 5 7 0 1.126774 11.192986 5.092104 6 7 0 2.133678 10.914653 5.950879 7 7 0 2.715831 12.606093 4.574899 8 7 0 -0.490483 7.381937 6.489621 9 7 0 3.766027 4.254070 11.994207 10 6 0 3.058707 11.785222 5.601504 11 6 0 1.495593 12.200623 4.282496 12 6 0 -0.102809 10.427997 5.112371 13 6 0 -0.055574 9.191728 4.175586 14 6 0 -1.349482 8.336415 4.371343 15 6 0 -1.363216 7.113829 3.443059 16 6 0 -1.475574 7.878475 5.801369 17 6 0 -2.192674 7.231315 8.033138 18 6 0 -0.873235 7.015049 7.765432 19 6 0 2.984000 4.723200 11.281811 20 6 0 0.122013 6.432875 8.683172 21 6 0 -0.114153 6.374109 10.060771 22 6 0 0.817835 5.812374 10.915237 23 6 0 2.013696 5.303864 10.399541 24 6 0 2.264840 5.364905 9.026422 25 6 0 1.323781 5.925811 8.179836 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174697 9.300936 1.960738 28 6 0 1.276527 9.742008 0.653130 29 6 0 0.310459 10.530603 0.055139 30 6 0 -0.801524 10.887482 0.807237 31 6 0 -0.900506 10.445492 2.113006 32 1 0 4.012339 11.835288 6.107990 33 1 0 0.851223 12.602843 3.514210 34 1 0 0.925572 7.985650 5.320493 35 1 0 -2.207847 8.969392 4.137414 36 1 0 -2.742832 7.006211 8.933924 37 1 0 -1.027337 6.785487 10.475282 38 1 0 0.628399 5.772784 11.981486 39 1 0 3.192725 4.971097 8.628300 40 1 0 1.513372 5.968239 7.114584 41 1 0 1.952441 8.686509 2.392890 42 1 0 0.429439 10.854610 -0.971499 43 1 0 -1.592428 11.502722 0.395399 44 1 0 -0.928567 11.082708 4.834570 45 1 0 -0.245206 10.104489 6.142787 46 1 0 -0.478090 6.499645 3.616354 47 1 0 -2.251513 6.506135 3.627333 48 1 0 -1.372645 7.422598 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476898 3.880722 5.598388 2.842934 0.000000 6 N 5.963123 5.183638 6.207684 3.087811 1.352338 7 N 7.660950 5.338456 5.655326 4.492605 2.188486 8 N 2.551573 5.245161 7.420973 2.771033 4.369516 9 N 9.342946 12.664999 13.178974 9.016404 10.136727 10 C 7.242492 5.851154 6.189456 4.063208 2.083890 11 C 6.630854 4.031992 5.247026 3.805755 1.344183 12 C 4.116101 2.997935 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994218 5.875203 2.438242 3.848550 15 C 3.699061 3.806313 5.596184 2.956827 5.055583 16 C 1.735330 4.215985 7.167043 2.941139 4.273319 17 C 1.718774 6.327719 9.534454 4.992160 5.946701 18 C 2.540405 6.335999 8.794917 4.090505 5.348072 19 C 8.188604 11.554293 12.281308 7.987464 9.144391 20 C 3.985330 7.619287 9.498261 4.765176 6.046815 21 C 4.700654 8.699065 10.847704 6.081531 7.032007 22 C 6.073185 9.922666 11.647348 6.966494 7.934438 23 C 6.759169 10.192562 11.235760 6.770734 7.977298 24 C 6.291675 9.293666 9.939440 5.618956 7.123242 25 C 4.977412 7.977893 8.999261 4.484627 6.108685 26 C 5.271428 2.370688 3.620220 2.358994 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035162 4.672500 29 C 7.832707 3.614266 2.349193 4.946107 5.145497 30 C 6.919361 2.344028 3.605184 4.795351 4.708689 31 C 5.605980 1.357526 4.059273 3.681915 3.680169 32 H 8.027207 6.925418 6.840164 4.788862 3.125870 33 H 6.817613 3.433982 5.039768 4.293905 2.133865 34 H 4.129601 4.774444 5.744027 0.976566 3.221746 35 H 2.845341 2.276340 6.218721 3.354444 4.120134 36 H 2.454349 7.240263 10.612938 6.055109 6.874774 37 H 4.424469 8.703793 11.370053 6.580963 7.283190 38 H 6.770437 10.780647 12.692956 7.986086 8.780123 39 H 7.115401 9.737012 9.783817 5.805841 7.448808 40 H 4.918651 7.365354 7.994592 3.638742 5.615858 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112942 43 H 7.354133 2.554271 4.505625 5.761816 5.435903 44 H 4.186251 2.294827 6.136810 3.358537 2.074346 45 H 3.532779 3.821738 6.767376 2.726182 2.042325 46 H 4.196419 4.643691 5.470444 2.617547 5.175024 47 H 3.436257 4.390954 6.571117 3.936941 5.960281 48 H 4.593230 3.475724 4.882341 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433571 6.421715 0.000000 9 N 9.140556 11.220755 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903798 0.000000 11 C 2.200994 1.318668 5.660004 11.303676 2.087024 12 C 2.437581 3.602458 3.365352 10.022223 3.475126 13 C 3.303477 4.415656 2.969722 10.005795 4.296301 14 C 4.612445 5.899013 2.477097 10.046991 5.730593 15 C 5.741401 6.934309 3.180422 10.373500 6.784851 16 C 4.718838 6.436029 1.300248 8.886053 5.988516 17 C 6.051455 8.058602 2.302734 7.749850 7.363961 18 C 5.247956 7.370256 1.381593 6.857718 6.549604 19 C 8.214376 10.353481 6.488914 1.157220 9.063312 20 C 5.621260 7.855853 2.467293 5.384142 6.838748 21 C 6.523841 8.771615 3.729672 4.825820 7.696249 22 C 7.239444 9.484561 4.874557 3.504900 8.302541 23 C 7.161421 9.367070 5.086922 2.591465 8.131495 24 C 6.346328 8.512006 4.253891 3.506461 7.319888 25 C 5.523834 7.717483 2.875532 4.827909 6.632531 26 C 4.034169 4.378969 4.429817 11.345656 4.667255 27 C 4.409643 4.486980 5.192895 11.526333 4.793366 28 C 5.493264 5.065062 6.538875 12.842706 5.642455 29 C 6.183152 5.524645 7.208201 13.923978 6.315782 30 C 5.922263 5.433294 6.683942 13.784520 6.220316 31 C 4.914840 4.879243 5.358008 12.559792 5.444251 32 H 2.098004 2.150684 6.344556 9.601203 1.080948 33 H 3.229866 2.145189 6.157200 12.251876 3.146155 34 H 3.230475 5.010931 1.933013 8.156674 4.366461 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924942 8.953032 3.344975 7.700964 8.222033 37 H 6.892914 9.094245 4.065644 5.629524 8.089921 38 H 8.066778 10.291211 5.831111 3.485881 9.097252 39 H 6.604243 8.657405 4.894090 3.488859 7.457329 40 H 5.119180 7.208122 2.530723 5.641237 6.206027 41 H 4.201995 4.550501 4.944997 10.729441 4.595765 42 H 7.129331 6.249625 8.280944 14.926805 7.140271 43 H 6.715135 6.103011 7.438729 14.689736 6.986873 44 H 3.263698 3.958505 4.077599 10.951252 4.120688 45 H 2.520374 4.181391 2.755494 9.195462 3.746158 46 H 5.635924 6.957632 3.005704 9.656271 6.662363 47 H 6.638057 7.923501 3.472887 10.549273 7.743679 48 H 6.092836 6.951967 4.187343 11.338532 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481720 17 C 7.236343 4.808034 4.826088 3.916754 4.665900 18 C 6.680747 4.390958 4.277090 3.673236 4.351177 19 C 10.349765 8.951821 8.927776 8.921264 9.276822 20 C 7.383739 5.363037 5.287829 4.937675 5.488933 21 C 8.362298 6.396937 6.525167 6.143800 6.775061 22 C 9.233761 7.471601 7.589847 7.341021 7.892035 23 C 9.233200 7.660973 7.624630 7.539662 7.941798 24 C 8.356053 6.823523 6.599962 6.600224 6.884437 25 C 7.388644 5.631535 5.348164 5.240417 5.573903 26 C 3.311828 2.515273 1.525467 2.537207 2.998824 27 C 3.728501 3.582608 2.535950 3.621159 3.663566 28 C 4.389200 4.717836 3.805916 4.764107 4.653952 29 C 4.697239 5.075127 4.347948 5.118542 5.094461 30 C 4.367896 4.385602 3.844191 4.417132 4.637188 31 C 3.678106 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633791 7.634830 33 H 1.080397 2.862560 3.591017 4.876493 5.919297 34 H 4.378169 2.658184 1.930825 2.489938 3.085997 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159777 5.769108 5.885543 4.952577 5.662554 37 H 8.604620 6.548546 6.813259 6.306127 7.047893 38 H 10.066956 8.330091 8.549215 8.270339 8.869593 39 H 8.604204 7.280114 6.942034 7.076630 7.227352 40 H 6.845704 5.148820 4.635751 4.618394 4.802836 41 H 4.016008 3.827847 2.732284 3.865170 3.817036 42 H 5.527468 6.121990 5.430737 6.168616 6.057671 43 H 5.013229 5.061998 4.689608 5.088482 5.348191 44 H 2.725999 1.089814 2.184532 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069623 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295910 6.771167 27 C 4.878296 7.245451 6.566108 10.540951 7.384107 28 C 6.127901 8.532493 7.914709 11.877405 8.761554 29 C 6.575930 8.988851 8.556218 12.919439 9.553525 30 C 5.869397 8.216842 7.963502 12.729700 9.095427 31 C 4.530375 6.859197 6.612004 11.484816 7.766191 32 H 6.772561 7.962723 7.060500 8.854812 7.138086 33 H 5.741492 7.651100 7.229806 11.268236 8.081982 34 H 2.451169 4.201300 3.186769 7.100564 3.790043 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644701 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786973 6.927985 42 H 7.639254 10.054215 9.631882 13.937847 10.623508 43 H 6.509480 8.771560 8.658743 13.616886 9.865589 44 H 3.391316 5.163529 5.013867 9.865010 6.126696 45 H 2.566225 3.952365 3.545707 8.111449 4.479861 46 H 2.769555 4.794071 4.199598 8.596573 5.102668 47 H 2.685485 4.465475 4.391185 9.443542 5.585740 48 H 3.436835 5.699227 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075599 9.032094 7.931297 6.723579 27 C 8.708501 9.616676 9.375175 8.161166 7.077491 28 C 10.088629 10.998330 10.734667 9.499885 8.439011 29 C 10.842943 11.851618 11.714370 10.535082 9.393702 30 C 10.318474 11.425879 11.450527 10.366120 9.137304 31 C 8.964456 10.094442 10.178191 9.144785 7.885519 32 H 7.904233 8.342061 8.066691 7.310052 6.814897 33 H 9.087714 10.044242 10.101200 9.207092 8.159298 34 H 5.113543 6.002990 5.845744 4.732425 3.546456 35 H 6.797441 8.066003 8.394746 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271300 9.065229 8.692094 7.425254 6.442470 42 H 11.919789 12.917798 12.752303 11.552662 10.432634 43 H 11.041168 12.200673 12.309055 11.271463 10.010179 44 H 7.081479 8.234127 8.545224 7.775779 6.546561 45 H 5.411424 6.506042 6.802103 6.089281 4.906388 46 H 6.455906 7.444828 7.324652 6.170911 4.939777 47 H 6.780476 7.938246 8.093223 7.130919 5.817627 48 H 7.837399 8.942070 8.944589 7.837207 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638033 5.628042 6.451510 7.214092 7.222853 33 H 3.154582 3.663400 4.068297 4.068387 3.605792 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308899 8.320944 9.602676 10.028796 9.212816 37 H 8.334126 9.147344 10.513015 11.153250 10.504688 38 H 10.051033 10.637748 12.021084 12.844286 12.372092 39 H 8.156046 8.202215 9.488769 10.616716 10.588988 40 H 5.909368 6.146845 7.486509 8.491050 8.327084 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913691 4.968195 4.034063 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729936 5.436237 5.220044 47 H 4.008904 4.725184 5.635940 5.959917 5.408476 48 H 2.672601 3.194832 3.928990 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482861 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996799 4.958494 0.000000 35 H 2.825993 7.126517 4.790434 3.490808 0.000000 36 H 7.857973 8.771444 8.579792 5.241504 5.210259 37 H 9.129041 8.364931 9.264295 5.641462 6.806734 38 H 11.025364 9.094117 10.880907 7.025234 8.932640 39 H 9.443124 7.358047 9.480512 5.016881 8.082116 40 H 7.133610 6.456031 7.577540 2.763009 5.631868 41 H 3.363282 5.287717 4.219919 3.180649 4.520109 42 H 3.383830 7.994878 4.832785 6.932983 6.050646 43 H 2.132291 8.009851 4.112016 6.554897 4.560612 44 H 2.795308 5.157570 2.687343 3.642214 2.566844 45 H 4.096930 4.596038 3.788581 2.556632 3.026867 46 H 4.243606 7.405491 6.247122 2.661310 3.059937 47 H 4.431359 8.590075 6.841756 3.892252 2.515895 48 H 3.072645 7.889572 5.747164 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821453 10.108613 7.363622 5.465910 42 H 11.090126 12.235554 13.915617 11.593431 9.509799 43 H 9.718459 11.143414 13.114941 11.547315 9.242507 44 H 6.059215 7.091791 9.038686 8.290309 6.108954 45 H 4.860855 5.513440 7.322381 6.659494 4.598429 46 H 5.801915 6.886819 8.469244 6.397730 4.060287 47 H 5.352698 6.962116 8.866993 7.550214 5.159904 48 H 6.692477 8.111261 9.929694 8.104832 5.718825 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967131 4.508144 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490949 6.390440 6.053683 4.763554 4.408174 47 H 4.893988 6.873573 5.987126 4.914533 4.827104 48 H 3.557201 5.135110 4.549720 4.420181 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778937121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000201 -0.000000035 2 9 0.000000300 0.000000702 0.000000369 3 9 0.000000093 0.000000641 0.000000114 4 8 -0.000000018 0.000000065 -0.000000039 5 7 0.000000395 0.000000044 0.000000253 6 7 0.000000326 -0.000000358 0.000000468 7 7 0.000000374 -0.000000173 0.000000542 8 7 -0.000000138 -0.000000134 -0.000000203 9 7 -0.000000507 -0.000001408 -0.000000752 10 6 0.000000389 -0.000000382 0.000000537 11 6 0.000000420 0.000000150 0.000000675 12 6 0.000000214 0.000000005 0.000000290 13 6 0.000000077 0.000000269 0.000000111 14 6 -0.000000024 0.000000419 -0.000000027 15 6 -0.000000171 0.000000513 -0.000000224 16 6 -0.000000016 0.000000169 -0.000000096 17 6 -0.000000132 -0.000000109 -0.000000184 18 6 -0.000000196 -0.000000208 -0.000000217 19 6 -0.000000344 -0.000001349 -0.000000522 20 6 -0.000000269 -0.000000516 -0.000000316 21 6 -0.000000224 -0.000000667 -0.000000361 22 6 -0.000000359 -0.000000945 -0.000000445 23 6 -0.000000387 -0.000000970 -0.000000562 24 6 -0.000000334 -0.000000795 -0.000000532 25 6 -0.000000345 -0.000000547 -0.000000438 26 6 0.000000155 0.000000482 0.000000195 27 6 0.000000077 0.000000469 0.000000101 28 6 0.000000081 0.000000643 0.000000248 29 6 0.000000242 0.000000875 0.000000305 30 6 0.000000259 0.000000890 0.000000350 31 6 0.000000167 0.000000690 0.000000404 32 1 0.000000421 -0.000000558 0.000000513 33 1 0.000000503 0.000000240 0.000000704 34 1 -0.000000086 -0.000000029 -0.000000082 35 1 0.000000038 0.000000523 0.000000086 36 1 -0.000000156 -0.000000164 -0.000000234 37 1 -0.000000185 -0.000000656 -0.000000271 38 1 -0.000000299 -0.000001092 -0.000000436 39 1 -0.000000385 -0.000000837 -0.000000591 40 1 -0.000000275 -0.000000381 -0.000000425 41 1 -0.000000005 0.000000298 0.000000007 42 1 0.000000242 0.000001028 0.000000372 43 1 0.000000327 0.000001055 0.000000484 44 1 0.000000320 0.000000255 0.000000386 45 1 0.000000185 -0.000000036 0.000000267 46 1 -0.000000260 0.000000393 -0.000000321 47 1 -0.000000273 0.000000596 -0.000000308 48 1 -0.000000155 0.000000699 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -3.37D-11 DEPred=-6.07D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.96524243D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.753812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927024 6.670893 2 9 0 -1.997751 10.815097 2.821754 3 9 0 2.359738 9.388037 -0.061918 4 8 0 1.085625 8.421230 4.461230 5 7 0 1.126778 11.192981 5.092102 6 7 0 2.133689 10.914642 5.950866 7 7 0 2.715828 12.606095 4.574897 8 7 0 -0.490485 7.381933 6.489620 9 7 0 3.766029 4.254082 11.994212 10 6 0 3.058715 11.785215 5.601491 11 6 0 1.495589 12.200628 4.282501 12 6 0 -0.102804 10.427991 5.112372 13 6 0 -0.055573 9.191724 4.175585 14 6 0 -1.349482 8.336414 4.371342 15 6 0 -1.363221 7.113828 3.443058 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192676 7.231317 8.033138 18 6 0 -0.873237 7.015047 7.765432 19 6 0 2.984001 4.723209 11.281815 20 6 0 0.122010 6.432874 8.683172 21 6 0 -0.114163 6.374095 10.060770 22 6 0 0.817826 5.812362 10.915236 23 6 0 2.013695 5.303868 10.399543 24 6 0 2.264847 5.364923 9.026426 25 6 0 1.323786 5.925825 8.179840 26 6 0 0.065314 9.651159 2.725981 27 6 0 1.174696 9.300933 1.960736 28 6 0 1.276526 9.742007 0.653129 29 6 0 0.310459 10.530606 0.055141 30 6 0 -0.801522 10.887487 0.807240 31 6 0 -0.900504 10.445494 2.113009 32 1 0 4.012352 11.835277 6.107968 33 1 0 0.851211 12.602854 3.514225 34 1 0 0.925571 7.985643 5.320491 35 1 0 -2.207847 8.969393 4.137414 36 1 0 -2.742833 7.006217 8.933925 37 1 0 -1.027353 6.785461 10.475280 38 1 0 0.628384 5.772763 11.981485 39 1 0 3.192737 4.971127 8.628307 40 1 0 1.513383 5.968264 7.114589 41 1 0 1.952440 8.686503 2.392886 42 1 0 0.429439 10.854615 -0.971497 43 1 0 -1.592424 11.502730 0.395405 44 1 0 -0.928563 11.082702 4.834574 45 1 0 -0.245199 10.104482 6.142788 46 1 0 -0.478097 6.499641 3.616353 47 1 0 -2.251519 6.506136 3.627332 48 1 0 -1.372648 7.422598 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476897 3.880717 5.598387 2.842937 0.000000 6 N 5.963128 5.183633 6.207672 3.087807 1.352338 7 N 7.660948 5.338447 5.655329 4.492613 2.188486 8 N 2.551573 5.245160 7.420975 2.771034 4.369517 9 N 9.342947 12.664993 13.178976 9.016401 10.136719 10 C 7.242495 5.851147 6.189446 4.063209 2.083890 11 C 6.630850 4.031984 5.247037 3.805766 1.344183 12 C 4.116099 2.997934 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875204 2.438242 3.848550 15 C 3.699061 3.806315 5.596186 2.956826 5.055584 16 C 1.735330 4.215984 7.167044 2.941139 4.273319 17 C 1.718774 6.327716 9.534455 4.992161 5.946700 18 C 2.540405 6.335997 8.794919 4.090506 5.348073 19 C 8.188605 11.554288 12.281310 7.987463 9.144384 20 C 3.985330 7.619284 9.498263 4.765177 6.046814 21 C 4.700653 8.699066 10.847711 6.081537 7.032016 22 C 6.073184 9.922665 11.647354 6.966499 7.934444 23 C 6.759170 10.192558 11.235762 6.770733 7.977293 24 C 6.291676 9.293659 9.939439 5.618949 7.123227 25 C 4.977413 7.977886 8.999260 4.484621 6.108671 26 C 5.271427 2.370688 3.620220 2.358994 3.017027 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589225 4.071283 1.345338 4.035162 4.672497 29 C 7.832706 3.614266 2.349193 4.946107 5.145493 30 C 6.919359 2.344028 3.605184 4.795351 4.708685 31 C 5.605978 1.357526 4.059273 3.681915 3.680164 32 H 8.027212 6.925410 6.840147 4.788861 3.125870 33 H 6.817604 3.433974 5.039792 4.293920 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221748 35 H 2.845340 2.276340 6.218720 3.354444 4.120133 36 H 2.454348 7.240259 10.612940 6.055110 6.874772 37 H 4.424467 8.703798 11.370062 6.580973 7.283208 38 H 6.770436 10.780649 12.692964 7.986092 8.780134 39 H 7.115402 9.737002 9.783812 5.805829 7.448784 40 H 4.918653 7.365344 7.994586 3.638727 5.615834 41 H 6.570627 4.507643 2.585363 2.258271 3.774906 42 H 8.864407 4.503506 2.589255 5.988862 6.112938 43 H 7.354131 2.554271 4.505625 5.761816 5.435897 44 H 4.186245 2.294825 6.136811 3.358537 2.074345 45 H 3.532778 3.821738 6.767375 2.726181 2.042325 46 H 4.196419 4.643694 5.470448 2.617546 5.175026 47 H 3.436257 4.390956 6.571119 3.936941 5.960282 48 H 4.593230 3.475728 4.882342 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421719 0.000000 9 N 9.140548 11.220752 7.629017 0.000000 10 C 1.317434 1.358423 5.724900 9.903793 0.000000 11 C 2.200994 1.318668 5.660007 11.303670 2.087024 12 C 2.437582 3.602458 3.365350 10.022212 3.475126 13 C 3.303473 4.415659 2.969722 10.005792 4.296300 14 C 4.612444 5.899014 2.477097 10.046991 5.730593 15 C 5.741399 6.934313 3.180422 10.373504 6.784851 16 C 4.718840 6.436031 1.300248 8.886053 5.988519 17 C 6.051460 8.058603 2.302734 7.749852 7.363966 18 C 5.247961 7.370259 1.381593 6.857719 6.549610 19 C 8.214370 10.353480 6.488913 1.157220 9.063310 20 C 5.621263 7.855856 2.467293 5.384142 6.838753 21 C 6.523857 8.771629 3.729674 4.825820 7.696268 22 C 7.239456 9.484573 4.874558 3.504900 8.302556 23 C 7.161418 9.367071 5.086922 2.591465 8.131496 24 C 6.346310 8.511996 4.253889 3.506461 7.319874 25 C 5.523818 7.717474 2.875530 4.827910 6.632519 26 C 4.034161 4.378968 4.429817 11.345653 4.667248 27 C 4.409633 4.486984 5.192897 11.526332 4.793358 28 C 5.493252 5.065062 6.538876 12.842706 5.642445 29 C 6.183141 5.524640 7.208202 13.923977 6.315771 30 C 5.922254 5.433286 6.683943 13.784517 6.220304 31 C 4.914832 4.879236 5.358008 12.559788 5.444242 32 H 2.098004 2.150684 6.344562 9.601200 1.080948 33 H 3.229866 2.145189 6.157202 12.251871 3.146155 34 H 3.230473 5.010939 1.933015 8.156672 4.366464 35 H 5.091320 6.136739 3.316961 10.938492 6.148906 36 H 6.924948 8.953030 3.344976 7.700967 8.222038 37 H 6.892941 9.094268 4.065647 5.629524 8.089951 38 H 8.066797 10.291229 5.831113 3.485881 9.097274 39 H 6.604213 8.657384 4.894088 3.488859 7.457302 40 H 5.119149 7.208101 2.530719 5.641237 6.206000 41 H 4.201985 4.550509 4.944999 10.729442 4.595760 42 H 7.129319 6.249620 8.280945 14.926804 7.140258 43 H 6.715126 6.103000 7.438729 14.689732 6.986862 44 H 3.263700 3.958503 4.077595 10.951240 4.120688 45 H 2.520377 4.181391 2.755491 9.195449 3.746160 46 H 5.635921 6.957639 3.005704 9.656276 6.662364 47 H 6.638056 7.923504 3.472888 10.549280 7.743679 48 H 6.092831 6.951970 4.187343 11.338535 6.995831 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895166 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976450 2.526698 1.506845 2.481720 17 C 7.236340 4.808031 4.826087 3.916754 4.665901 18 C 6.680747 4.390954 4.277089 3.673236 4.351178 19 C 10.349761 8.951811 8.927773 8.921264 9.276826 20 C 7.383739 5.363033 5.287829 4.937675 5.488935 21 C 8.362306 6.396940 6.525171 6.143801 6.775061 22 C 9.233768 7.471601 7.589849 7.341023 7.892036 23 C 9.233197 7.660965 7.624628 7.539662 7.941801 24 C 8.356042 6.823507 6.599955 6.600223 6.884442 25 C 7.388634 5.631520 5.348157 5.240415 5.573908 26 C 3.311832 2.515273 1.525466 2.537207 2.998826 27 C 3.728511 3.582607 2.535950 3.621159 3.663567 28 C 4.389208 4.717836 3.805916 4.764108 4.653954 29 C 4.697242 5.075126 4.347948 5.118543 5.094464 30 C 4.367893 4.385602 3.844190 4.417132 4.637191 31 C 3.678104 3.103677 2.557356 3.122479 3.617062 32 H 3.130481 4.461633 5.222115 6.633791 7.634828 33 H 1.080397 2.862560 3.591025 4.876496 5.919305 34 H 4.378177 2.658183 1.930824 2.489938 3.085998 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159772 5.769104 5.885542 4.952576 5.662555 37 H 8.604637 6.548557 6.813267 6.306130 7.047891 38 H 10.066968 8.330096 8.549220 8.270340 8.869593 39 H 8.604186 7.280093 6.942023 7.076628 7.227359 40 H 6.845685 5.148796 4.635737 4.618391 4.802843 41 H 4.016022 3.827847 2.732284 3.865170 3.817037 42 H 5.527470 6.121990 5.430737 6.168617 6.057674 43 H 5.013223 5.061997 4.689608 5.088483 5.348194 44 H 2.725995 1.089814 2.184531 2.816711 4.228144 45 H 3.299217 1.089354 2.176918 2.735604 4.181211 46 H 6.069632 4.220290 2.781830 2.168653 1.091192 47 H 6.848160 4.712034 3.512143 2.171897 1.091935 48 H 5.883325 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716853 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933513 3.763056 2.452704 2.418696 25 C 4.160094 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764203 10.295908 6.771167 27 C 4.878297 7.245451 6.566109 10.540951 7.384108 28 C 6.127902 8.532494 7.914710 11.877405 8.761556 29 C 6.575930 8.988850 8.556219 12.919438 9.553525 30 C 5.869397 8.216841 7.963502 12.729698 9.095427 31 C 4.530375 6.859196 6.612004 11.484813 7.766190 32 H 6.772565 7.962731 7.060508 8.854812 7.138094 33 H 5.741492 7.651093 7.229804 11.268232 8.081980 34 H 2.451169 4.201301 3.186771 7.100563 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820895 2.742412 2.723920 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672084 3.401621 39 H 6.183638 5.870720 4.631880 2.673226 3.401334 40 H 3.782502 4.021680 2.686133 4.591149 2.147611 41 H 4.901219 7.149265 6.296226 9.786975 6.927988 42 H 7.639254 10.054214 9.631883 13.937847 10.623509 43 H 6.509480 8.771558 8.658742 13.616883 9.865588 44 H 3.391312 5.163522 5.013861 9.865000 6.126689 45 H 2.566224 3.952362 3.545703 8.111437 4.479855 46 H 2.769555 4.794072 4.199599 8.596577 5.102671 47 H 2.685486 4.465476 4.391187 9.443548 5.585743 48 H 3.436835 5.699228 5.407531 10.257517 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075602 9.032092 7.931291 6.723574 27 C 8.708506 9.616681 9.375175 8.161163 7.077487 28 C 10.088634 10.998334 10.734668 9.499881 8.439008 29 C 10.842947 11.851621 11.714370 10.535078 9.393699 30 C 10.318477 11.425881 11.450525 10.366115 9.137300 31 C 8.964459 10.094443 10.178189 9.144779 7.885513 32 H 7.904256 8.342081 8.066693 7.310038 6.814885 33 H 9.087719 10.044245 10.101197 9.207083 8.159290 34 H 5.113549 6.002994 5.845743 4.732419 3.546449 35 H 6.797442 8.066003 8.394745 7.543184 6.170651 36 H 2.929038 4.246078 5.260285 5.270603 4.274726 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271307 9.065235 8.692096 7.425251 6.442467 42 H 11.919794 12.917802 12.752303 11.552658 10.432631 43 H 11.041170 12.200674 12.309053 11.271457 10.010174 44 H 7.081479 8.234125 8.545214 7.775763 6.546546 45 H 5.411426 6.506041 6.802092 6.089262 4.906370 46 H 6.455906 7.444829 7.324656 6.170917 4.939783 47 H 6.780475 7.938246 8.093229 7.130929 5.817636 48 H 7.837399 8.942071 8.944592 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638024 5.628030 6.451495 7.214076 7.222839 33 H 3.154595 3.663421 4.068318 4.068401 3.605798 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308898 8.320945 9.602676 10.028795 9.212815 37 H 8.334134 9.147353 10.513024 11.153257 10.504694 38 H 10.051038 10.637755 12.021091 12.844292 12.372096 39 H 8.156036 8.202207 9.488763 10.616709 10.588980 40 H 5.909357 6.146836 7.486501 8.491042 8.327076 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968196 4.034063 45 H 3.460707 4.489026 5.708186 6.127788 5.421316 46 H 3.319657 3.649661 4.729940 5.436242 5.220048 47 H 4.008905 4.725186 5.635942 5.959920 5.408479 48 H 2.672603 3.194833 3.928992 4.239615 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482850 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996800 4.958504 0.000000 35 H 2.825993 7.126517 4.790432 3.490808 0.000000 36 H 7.857971 8.771452 8.579782 5.241505 5.210258 37 H 9.129048 8.364967 9.264305 5.641472 6.806737 38 H 11.025368 9.094147 10.880914 7.025240 8.932642 39 H 9.443115 7.358017 9.480498 5.016871 8.082113 40 H 7.133600 6.456003 7.577525 2.762993 5.631864 41 H 3.363282 5.287708 4.219942 3.180650 4.520109 42 H 3.383830 7.994861 4.832798 6.932983 6.050646 43 H 2.132291 8.009837 4.112015 6.554897 4.560612 44 H 2.795307 5.157571 2.687336 3.642211 2.566842 45 H 4.096930 4.596042 3.788578 2.556629 3.026869 46 H 4.243610 7.405490 6.247135 2.661310 3.059937 47 H 4.431361 8.590074 6.841761 3.892253 2.515895 48 H 3.072648 7.889567 5.747174 3.761489 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821463 10.108622 7.363615 5.465901 42 H 11.090125 12.235561 13.915622 11.593424 9.509793 43 H 9.718457 11.143420 13.114944 11.547306 9.242499 44 H 6.059207 7.091798 9.038687 8.290287 6.108932 45 H 4.860851 5.513451 7.322384 6.659469 4.598403 46 H 5.801916 6.886818 8.469244 6.397739 4.060297 47 H 5.352700 6.962111 8.866992 7.550227 5.159918 48 H 6.692478 8.111260 9.929694 8.104838 5.718831 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967131 4.508144 0.000000 45 H 4.571875 7.185464 6.066509 1.770685 0.000000 46 H 3.490951 6.390445 6.053687 4.763552 4.408173 47 H 4.893989 6.873575 5.987129 4.914530 4.827104 48 H 3.557201 5.135113 4.549724 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780636675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000005 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000174 -0.000000135 2 9 0.000000215 0.000000719 0.000000398 3 9 0.000000028 0.000000655 0.000000169 4 8 -0.000000052 0.000000096 -0.000000030 5 7 0.000000353 -0.000000146 0.000000589 6 7 0.000000179 -0.000000225 0.000000301 7 7 0.000000569 -0.000000142 0.000000626 8 7 -0.000000073 0.000000005 -0.000000151 9 7 -0.000000393 -0.000001564 -0.000000604 10 6 0.000000368 -0.000000297 0.000000559 11 6 0.000000471 -0.000000030 0.000000467 12 6 0.000000248 0.000000292 0.000000367 13 6 0.000000100 0.000000131 0.000000145 14 6 -0.000000049 0.000000402 -0.000000037 15 6 -0.000000195 0.000000507 -0.000000238 16 6 -0.000000179 0.000000183 -0.000000113 17 6 -0.000000137 -0.000000123 -0.000000169 18 6 -0.000000174 -0.000000235 -0.000000233 19 6 -0.000000675 -0.000001060 -0.000000875 20 6 -0.000000202 -0.000000475 -0.000000362 21 6 -0.000000229 -0.000000674 -0.000000285 22 6 -0.000000184 -0.000000930 -0.000000424 23 6 -0.000000269 -0.000001056 -0.000000484 24 6 -0.000000384 -0.000000868 -0.000000415 25 6 -0.000000276 -0.000000581 -0.000000409 26 6 0.000000118 0.000000472 0.000000159 27 6 0.000000026 0.000000472 0.000000174 28 6 0.000000218 0.000000659 0.000000058 29 6 0.000000168 0.000000860 0.000000376 30 6 0.000000225 0.000000880 0.000000432 31 6 0.000000275 0.000000671 0.000000200 32 1 0.000000391 -0.000000538 0.000000532 33 1 0.000000489 0.000000229 0.000000610 34 1 -0.000000061 -0.000000036 -0.000000109 35 1 0.000000075 0.000000503 0.000000089 36 1 -0.000000182 -0.000000210 -0.000000222 37 1 -0.000000166 -0.000000606 -0.000000278 38 1 -0.000000285 -0.000001052 -0.000000465 39 1 -0.000000463 -0.000000883 -0.000000590 40 1 -0.000000329 -0.000000453 -0.000000417 41 1 0.000000019 0.000000293 0.000000037 42 1 0.000000255 0.000001016 0.000000366 43 1 0.000000343 0.000001033 0.000000494 44 1 0.000000304 0.000000242 0.000000455 45 1 0.000000193 -0.000000047 0.000000228 46 1 -0.000000245 0.000000398 -0.000000315 47 1 -0.000000235 0.000000627 -0.000000308 48 1 -0.000000151 0.000000711 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000062 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -9.09D-12 DEPred=-5.75D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.08064798D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 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0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.315323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927022 6.670895 2 9 0 -1.997762 10.815086 2.821740 3 9 0 2.359746 9.388040 -0.061910 4 8 0 1.085625 8.421249 4.461238 5 7 0 1.126768 11.192991 5.092108 6 7 0 2.133655 10.914669 5.950904 7 7 0 2.715836 12.606086 4.574909 8 7 0 -0.490482 7.381939 6.489620 9 7 0 3.766028 4.254056 11.994197 10 6 0 3.058693 11.785231 5.601533 11 6 0 1.495603 12.200615 4.282491 12 6 0 -0.102818 10.428006 5.112367 13 6 0 -0.055577 9.191733 4.175586 14 6 0 -1.349482 8.336417 4.371343 15 6 0 -1.363212 7.113830 3.443060 16 6 0 -1.475573 7.878477 5.801369 17 6 0 -2.192671 7.231317 8.033139 18 6 0 -0.873232 7.015051 7.765432 19 6 0 2.984002 4.723191 11.281803 20 6 0 0.122016 6.432875 8.683170 21 6 0 -0.114138 6.374129 10.060772 22 6 0 0.817849 5.812391 10.915236 23 6 0 2.013699 5.303858 10.399535 24 6 0 2.264832 5.364880 9.026413 25 6 0 1.323773 5.925789 8.179830 26 6 0 0.065311 9.651162 2.725979 27 6 0 1.174698 9.300939 1.960740 28 6 0 1.276530 9.742007 0.653131 29 6 0 0.310460 10.530597 0.055136 30 6 0 -0.801527 10.887474 0.807230 31 6 0 -0.900510 10.445487 2.113000 32 1 0 4.012316 11.835302 6.108035 33 1 0 0.851246 12.602825 3.514188 34 1 0 0.925570 7.985660 5.320497 35 1 0 -2.207849 8.969391 4.137413 36 1 0 -2.742827 7.006211 8.933926 37 1 0 -1.027313 6.785526 10.475286 38 1 0 0.628423 5.772816 11.981488 39 1 0 3.192707 4.971054 8.628288 40 1 0 1.513355 5.968203 7.114575 41 1 0 1.952444 8.686517 2.392896 42 1 0 0.429441 10.854602 -0.971503 43 1 0 -1.592431 11.502710 0.395388 44 1 0 -0.928572 11.082717 4.834558 45 1 0 -0.245223 10.104501 6.142783 46 1 0 -0.478084 6.499650 3.616354 47 1 0 -2.251507 6.506132 3.627335 48 1 0 -1.372643 7.422599 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797597 0.000000 5 N 5.476893 3.880731 5.598391 2.842928 0.000000 6 N 5.963107 5.183647 6.207709 3.087817 1.352337 7 N 7.660946 5.338473 5.655326 4.492591 2.188486 8 N 2.551573 5.245163 7.420970 2.771031 4.369514 9 N 9.342945 12.665006 13.178966 9.016403 10.136732 10 C 7.242479 5.851168 6.189478 4.063206 2.083890 11 C 6.630856 4.032007 5.247013 3.805738 1.344183 12 C 4.116100 2.997936 5.823993 2.421453 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875203 2.438242 3.848549 15 C 3.699063 3.806309 5.596183 2.956829 5.055582 16 C 1.735330 4.215987 7.167042 2.941137 4.273316 17 C 1.718774 6.327723 9.534452 4.992158 5.946696 18 C 2.540405 6.336002 8.794913 4.090502 5.348068 19 C 8.188603 11.554299 12.281300 7.987463 9.144394 20 C 3.985330 7.619291 9.498255 4.765173 6.046813 21 C 4.700655 8.699065 10.847693 6.081522 7.031991 22 C 6.073186 9.922667 11.647337 6.966486 7.934425 23 C 6.759168 10.192568 11.235752 6.770732 7.977300 24 C 6.291673 9.293677 9.939439 5.618963 7.123259 25 C 4.977410 7.977903 8.999261 4.484635 6.108702 26 C 5.271428 2.370688 3.620220 2.358993 3.017034 27 C 6.426981 3.619180 2.345856 2.652221 3.658910 28 C 7.589227 4.071283 1.345338 4.035161 4.672505 29 C 7.832708 3.614266 2.349193 4.946106 5.145504 30 C 6.919363 2.344028 3.605184 4.795350 4.708699 31 C 5.605981 1.357526 4.059273 3.681915 3.680177 32 H 8.027188 6.925432 6.840197 4.788864 3.125869 33 H 6.817623 3.433998 5.039731 4.293881 2.133864 34 H 4.129597 4.774444 5.744027 0.976566 3.221741 35 H 2.845341 2.276340 6.218723 3.354444 4.120134 36 H 2.454349 7.240267 10.612937 6.055106 6.874769 37 H 4.424471 8.703787 11.370038 6.580947 7.283160 38 H 6.770439 10.780645 12.692941 7.986074 8.780102 39 H 7.115398 9.737026 9.783820 5.805854 7.448836 40 H 4.918647 7.365369 7.994598 3.638761 5.615891 41 H 6.570625 4.507643 2.585363 2.258270 3.774904 42 H 8.864410 4.503506 2.589255 5.988862 6.112950 43 H 7.354136 2.554271 4.505625 5.761816 5.435913 44 H 4.186259 2.294827 6.136804 3.358537 2.074347 45 H 3.532772 3.821734 6.767377 2.726185 2.042324 46 H 4.196421 4.643687 5.470440 2.617549 5.175022 47 H 3.436259 4.390951 6.571117 3.936943 5.960280 48 H 4.593231 3.475717 4.882342 3.362097 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433564 6.421706 0.000000 9 N 9.140558 11.220747 7.629017 0.000000 10 C 1.317434 1.358423 5.724886 9.903791 0.000000 11 C 2.200994 1.318668 5.659999 11.303674 2.087024 12 C 2.437580 3.602458 3.365357 10.022236 3.475125 13 C 3.303483 4.415653 2.969722 10.005798 4.296304 14 C 4.612445 5.899011 2.477097 10.046991 5.730593 15 C 5.741406 6.934306 3.180420 10.373494 6.784854 16 C 4.718830 6.436024 1.300248 8.886053 5.988508 17 C 6.051436 8.058594 2.302734 7.749849 7.363943 18 C 5.247943 7.370246 1.381593 6.857718 6.549588 19 C 8.214376 10.353472 6.488913 1.157220 9.063303 20 C 5.621249 7.855841 2.467293 5.384141 6.838733 21 C 6.523809 8.771587 3.729670 4.825820 7.696213 22 C 7.239418 9.484535 4.874555 3.504900 8.302508 23 C 7.161418 9.367060 5.086922 2.591465 8.131484 24 C 6.346347 8.512013 4.253892 3.506460 7.319899 25 C 5.523852 7.717491 2.875535 4.827909 6.632542 26 C 4.034184 4.378973 4.429816 11.345657 4.667268 27 C 4.409663 4.486979 5.192893 11.526330 4.793382 28 C 5.493287 5.065066 6.538873 12.842702 5.642478 29 C 6.183174 5.524658 7.208199 13.923976 6.315807 30 C 5.922282 5.433311 6.683942 13.784522 6.220338 31 C 4.914855 4.879256 5.358008 12.559795 5.444269 32 H 2.098004 2.150684 6.344544 9.601191 1.080948 33 H 3.229865 2.145189 6.157197 12.251875 3.146155 34 H 3.230476 5.010918 1.933010 8.156675 4.366456 35 H 5.091318 6.136744 3.316961 10.938494 6.148908 36 H 6.924922 8.953024 3.344976 7.700962 8.222014 37 H 6.892864 9.094204 4.065640 5.629524 8.089868 38 H 8.066741 10.291175 5.831109 3.485881 9.097206 39 H 6.604281 8.657425 4.894093 3.488858 7.457359 40 H 5.119221 7.208145 2.530727 5.641237 6.206060 41 H 4.202014 4.550492 4.944993 10.729435 4.595777 42 H 7.129354 6.249639 8.280942 14.926802 7.140297 43 H 6.715153 6.103032 7.438730 14.689739 6.986896 44 H 3.263695 3.958508 4.077611 10.951270 4.120687 45 H 2.520368 4.181391 2.755501 9.195482 3.746154 46 H 5.635930 6.957623 3.005702 9.656264 6.662364 47 H 6.638058 7.923499 3.472884 10.549264 7.743679 48 H 6.092845 6.951967 4.187342 11.338527 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386880 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895155 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976454 2.526698 1.506845 2.481720 17 C 7.236342 4.808037 4.826087 3.916754 4.665901 18 C 6.680743 4.390962 4.277090 3.673236 4.351176 19 C 10.349762 8.951833 8.927778 8.921264 9.276817 20 C 7.383735 5.363045 5.287830 4.937675 5.488931 21 C 8.362281 6.396933 6.525162 6.143798 6.775061 22 C 9.233746 7.471601 7.589843 7.341020 7.892034 23 C 9.233197 7.660984 7.624632 7.539662 7.941793 24 C 8.356063 6.823545 6.599971 6.600225 6.884429 25 C 7.388655 5.631557 5.348174 5.240419 5.573896 26 C 3.311824 2.515273 1.525467 2.537207 2.998823 27 C 3.728489 3.582607 2.535950 3.621159 3.663565 28 C 4.389191 4.717836 3.805916 4.764108 4.653950 29 C 4.697239 5.075126 4.347948 5.118542 5.094458 30 C 4.367904 4.385603 3.844191 4.417131 4.637184 31 C 3.678114 3.103678 2.557357 3.122478 3.617056 32 H 3.130481 4.461632 5.222123 6.633791 7.634834 33 H 1.080397 2.862560 3.591005 4.876490 5.919286 34 H 4.378156 2.658186 1.930825 2.489937 3.085998 35 H 4.917053 2.740301 2.164063 1.091867 2.153751 36 H 8.159778 5.769111 5.885543 4.952577 5.662555 37 H 8.604593 6.548531 6.813247 6.306123 7.047895 38 H 10.066934 8.330085 8.549207 8.270336 8.869593 39 H 8.604224 7.280144 6.942048 7.076632 7.227343 40 H 6.845727 5.148853 4.635769 4.618397 4.802825 41 H 4.015988 3.827846 2.732284 3.865170 3.817036 42 H 5.527469 6.121990 5.430737 6.168616 6.057668 43 H 5.013242 5.061998 4.689609 5.088482 5.348187 44 H 2.726004 1.089814 2.184533 2.816718 4.228149 45 H 3.299221 1.089354 2.176918 2.735600 4.181210 46 H 6.069612 4.220291 2.781828 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883315 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452703 2.418696 25 C 4.160096 3.753837 2.486975 3.718177 1.398108 26 C 3.869724 6.254605 5.764202 10.295910 6.771167 27 C 4.878295 7.245449 6.566105 10.540947 7.384104 28 C 6.127901 8.532493 7.914707 11.877401 8.761551 29 C 6.575929 8.988851 8.556217 12.919437 9.553523 30 C 5.869398 8.216844 7.963503 12.729701 9.095428 31 C 4.530376 6.859200 6.612006 11.484818 7.766193 32 H 6.772550 7.962699 7.060479 8.854797 7.138065 33 H 5.741494 7.651108 7.229807 11.268235 8.081982 34 H 2.451166 4.201296 3.186765 7.100564 3.790040 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597066 2.932392 37 H 4.820890 2.742421 2.723919 4.581958 2.158009 38 H 6.859626 5.067075 4.644701 2.672083 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782506 4.021672 2.686132 4.591149 2.147611 41 H 4.901216 7.149260 6.296220 9.786967 6.927980 42 H 7.639254 10.054215 9.631881 13.937844 10.623506 43 H 6.509481 8.771563 8.658745 13.616888 9.865590 44 H 3.391325 5.163540 5.013879 9.865028 6.126710 45 H 2.566224 3.952364 3.545713 8.111468 4.479873 46 H 2.769556 4.794073 4.199598 8.596566 5.102666 47 H 2.685485 4.465475 4.391183 9.443533 5.585736 48 H 3.436835 5.699228 5.407529 10.257509 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035566 9.075594 9.032094 7.931303 6.723586 27 C 8.708492 9.616668 9.375171 8.161169 7.077495 28 C 10.088621 10.998321 10.734662 9.499886 8.439013 29 C 10.842936 11.851611 11.714368 10.535085 9.393705 30 C 10.318470 11.425876 11.450528 10.366126 9.137310 31 C 8.964453 10.094439 10.178194 9.144793 7.885526 32 H 7.904187 8.342018 8.066673 7.310061 6.814906 33 H 9.087705 10.044233 10.101199 9.207100 8.159307 34 H 5.113534 6.002983 5.845743 4.732433 3.546465 35 H 6.797440 8.066002 8.394747 7.543189 6.170656 36 H 2.929047 4.246082 5.260281 5.270595 4.274717 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271289 9.065218 8.692088 7.425254 6.442472 42 H 11.919782 12.917791 12.752300 11.552664 10.432637 43 H 11.041165 12.200671 12.309057 11.271469 10.010185 44 H 7.081484 8.234134 8.545241 7.775804 6.546587 45 H 5.411422 6.506046 6.802120 6.089310 4.906418 46 H 6.455907 7.444827 7.324646 6.170902 4.939768 47 H 6.780478 7.938245 8.093216 7.130906 5.817614 48 H 7.837398 8.942068 8.944585 7.837201 6.554271 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638051 5.628066 6.451541 7.214124 7.222880 33 H 3.154565 3.663369 4.068266 4.068368 3.605788 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761198 4.036020 4.987791 5.044228 4.092299 36 H 7.308899 8.320943 9.602675 10.028797 9.212819 37 H 8.334114 9.147330 10.513002 11.153238 10.504679 38 H 10.051025 10.637737 12.021072 12.844276 12.372086 39 H 8.156056 8.202222 9.488775 10.616722 10.588998 40 H 5.909381 6.146855 7.486517 8.491058 8.327095 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735555 3.982123 4.913686 4.968190 4.034059 45 H 3.460707 4.489027 5.708188 6.127788 5.421314 46 H 3.319650 3.649653 4.729931 5.436231 5.220038 47 H 4.008903 4.725184 5.635940 5.959915 5.408474 48 H 2.672600 3.194833 3.928990 4.239608 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482881 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996795 4.958477 0.000000 35 H 2.825995 7.126517 4.790440 3.490807 0.000000 36 H 7.857976 8.771416 8.579802 5.241500 5.210260 37 H 9.129032 8.364866 9.264278 5.641447 6.806730 38 H 11.025359 9.094060 10.880893 7.025223 8.932638 39 H 9.443136 7.358080 9.480526 5.016895 8.082120 40 H 7.133622 6.456066 7.577558 2.763031 5.631872 41 H 3.363282 5.287738 4.219882 3.180648 4.520111 42 H 3.383830 7.994913 4.832766 6.932982 6.050649 43 H 2.132291 8.009878 4.112022 6.554897 4.560613 44 H 2.795305 5.157568 2.687352 3.642217 2.566847 45 H 4.096928 4.596033 3.788586 2.556638 3.026860 46 H 4.243601 7.405495 6.247104 2.661311 3.059937 47 H 4.431357 8.590076 6.841750 3.892251 2.515896 48 H 3.072640 7.889584 5.747151 3.761492 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282185 4.950988 4.296781 0.000000 40 H 4.743689 4.291549 4.950568 2.471003 0.000000 41 H 8.225209 8.821437 10.108599 7.363628 5.465920 42 H 11.090127 12.235543 13.915607 11.593436 9.509807 43 H 9.718464 11.143407 13.114937 11.547325 9.242518 44 H 6.059227 7.091785 9.038688 8.290341 6.108988 45 H 4.860854 5.513424 7.322378 6.659532 4.598471 46 H 5.801916 6.886823 8.469244 6.397717 4.060273 47 H 5.352699 6.962123 8.866996 7.550196 5.159883 48 H 6.692478 8.111262 9.929694 8.104825 5.718817 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967126 4.508141 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490946 6.390434 6.053677 4.763556 4.408176 47 H 4.893988 6.873571 5.987123 4.914537 4.827101 48 H 3.557205 5.135107 4.549714 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777789946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000013 0.000008 -0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2628 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000236 -0.000000026 2 9 0.000000360 0.000000673 0.000000343 3 9 0.000000183 0.000000610 0.000000034 4 8 0.000000076 -0.000000014 0.000000051 5 7 0.000000184 0.000000142 0.000000168 6 7 0.000000477 -0.000000248 0.000000529 7 7 0.000000433 -0.000000089 0.000000663 8 7 -0.000000264 -0.000000061 -0.000000235 9 7 -0.000000581 -0.000001362 -0.000000813 10 6 0.000000397 -0.000000538 0.000000462 11 6 0.000000450 -0.000000010 0.000000770 12 6 0.000000218 -0.000000249 0.000000220 13 6 -0.000000014 0.000000522 0.000000043 14 6 0.000000008 0.000000346 0.000000056 15 6 -0.000000177 0.000000587 -0.000000154 16 6 0.000000097 0.000000094 -0.000000067 17 6 -0.000000193 -0.000000095 -0.000000278 18 6 -0.000000112 -0.000000231 -0.000000213 19 6 -0.000000212 -0.000001432 -0.000000402 20 6 -0.000000266 -0.000000499 -0.000000276 21 6 -0.000000245 -0.000000673 -0.000000439 22 6 -0.000000326 -0.000000956 -0.000000490 23 6 -0.000000440 -0.000000941 -0.000000539 24 6 -0.000000394 -0.000000742 -0.000000596 25 6 -0.000000281 -0.000000577 -0.000000434 26 6 0.000000076 0.000000500 0.000000207 27 6 0.000000201 0.000000428 0.000000026 28 6 -0.000000077 0.000000671 0.000000453 29 6 0.000000261 0.000000901 0.000000201 30 6 0.000000335 0.000000868 0.000000339 31 6 0.000000105 0.000000738 0.000000482 32 1 0.000000424 -0.000000531 0.000000478 33 1 0.000000460 0.000000289 0.000000644 34 1 -0.000000038 -0.000000089 -0.000000061 35 1 -0.000000006 0.000000549 0.000000078 36 1 -0.000000134 -0.000000166 -0.000000218 37 1 -0.000000198 -0.000000652 -0.000000252 38 1 -0.000000307 -0.000001090 -0.000000414 39 1 -0.000000378 -0.000000840 -0.000000588 40 1 -0.000000281 -0.000000372 -0.000000420 41 1 -0.000000024 0.000000317 -0.000000018 42 1 0.000000225 0.000001023 0.000000393 43 1 0.000000314 0.000001057 0.000000486 44 1 0.000000274 0.000000287 0.000000331 45 1 0.000000198 -0.000000008 0.000000306 46 1 -0.000000267 0.000000387 -0.000000334 47 1 -0.000000275 0.000000572 -0.000000315 48 1 -0.000000147 0.000000669 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000051 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 3.32D-11 DEPred=-3.32D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.68332997D-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= 2.84207049D-03 Quartic linear search produced a step of -0.79765. Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 -0.00000 0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14053 A41 2.15916 0.00000 0.00000 -0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 -0.00000 0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07763 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 -0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 -0.00000 0.00000 2.09511 A59 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A62 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 0.00000 2.08341 A65 2.09255 0.00000 -0.00000 0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 -0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11364 -0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 -0.00000 0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 -0.00001 0.00000 -0.00000 1.25575 D6 -0.85314 0.00000 -0.00000 0.00000 -0.00000 -0.85314 D7 -2.95110 -0.00000 -0.00001 0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.581964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927035 6.670899 2 9 0 -1.997752 10.815091 2.821748 3 9 0 2.359746 9.388034 -0.061911 4 8 0 1.085626 8.421237 4.461237 5 7 0 1.126772 11.192990 5.092099 6 7 0 2.133681 10.914658 5.950867 7 7 0 2.715819 12.606107 4.574892 8 7 0 -0.490485 7.381935 6.489622 9 7 0 3.766026 4.254058 11.994201 10 6 0 3.058706 11.785232 5.601491 11 6 0 1.495582 12.200634 4.282494 12 6 0 -0.102809 10.427998 5.112370 13 6 0 -0.055573 9.191727 4.175588 14 6 0 -1.349481 8.336415 4.371345 15 6 0 -1.363215 7.113828 3.443063 16 6 0 -1.475574 7.878478 5.801371 17 6 0 -2.192673 7.231328 8.033144 18 6 0 -0.873236 7.015052 7.765435 19 6 0 2.983999 4.723190 11.281807 20 6 0 0.122011 6.432873 8.683173 21 6 0 -0.114156 6.374099 10.060772 22 6 0 0.817832 5.812362 10.915236 23 6 0 2.013695 5.303856 10.399539 24 6 0 2.264840 5.364905 9.026420 25 6 0 1.323780 5.925814 8.179837 26 6 0 0.065316 9.651158 2.725982 27 6 0 1.174700 9.300933 1.960741 28 6 0 1.276532 9.742004 0.653133 29 6 0 0.310464 10.530598 0.055140 30 6 0 -0.801520 10.887478 0.807236 31 6 0 -0.900503 10.445489 2.113006 32 1 0 4.012340 11.835300 6.107971 33 1 0 0.851205 12.602855 3.514214 34 1 0 0.925571 7.985650 5.320497 35 1 0 -2.207846 8.969392 4.137414 36 1 0 -2.742829 7.006230 8.933932 37 1 0 -1.027341 6.785474 10.475285 38 1 0 0.628395 5.772767 11.981485 39 1 0 3.192725 4.971100 8.628297 40 1 0 1.513373 5.968248 7.114585 41 1 0 1.952445 8.686507 2.392894 42 1 0 0.429445 10.854605 -0.971499 43 1 0 -1.592423 11.502718 0.395397 44 1 0 -0.928569 11.082705 4.834568 45 1 0 -0.245204 10.104493 6.142788 46 1 0 -0.478091 6.499642 3.616362 47 1 0 -2.251514 6.506135 3.627335 48 1 0 -1.372639 7.422595 2.396462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476892 3.880716 5.598385 2.842938 0.000000 6 N 5.963122 5.183633 6.207672 3.087809 1.352338 7 N 7.660943 5.338446 5.655326 4.492614 2.188486 8 N 2.551573 5.245162 7.420973 2.771032 4.369523 9 N 9.342947 12.664999 13.178967 9.016400 10.136738 10 C 7.242489 5.851147 6.189445 4.063212 2.083890 11 C 6.630845 4.031984 5.247033 3.805766 1.344183 12 C 4.116094 2.997933 5.823992 2.421454 1.448273 13 C 4.044520 2.870585 4.881465 1.406267 2.498597 14 C 2.846560 2.994218 5.875204 2.438242 3.848550 15 C 3.699066 3.806313 5.596186 2.956826 5.055584 16 C 1.735330 4.215985 7.167044 2.941138 4.273320 17 C 1.718774 6.327717 9.534454 4.992158 5.946699 18 C 2.540405 6.335999 8.794917 4.090503 5.348077 19 C 8.188605 11.554293 12.281302 7.987461 9.144401 20 C 3.985330 7.619287 9.498259 4.765174 6.046823 21 C 4.700654 8.699070 10.847705 6.081532 7.032021 22 C 6.073185 9.922669 11.647347 6.966494 7.934452 23 C 6.759170 10.192563 11.235755 6.770731 7.977308 24 C 6.291675 9.293664 9.939433 5.618951 7.123248 25 C 4.977412 7.977890 8.999255 4.484622 6.108689 26 C 5.271426 2.370688 3.620220 2.358994 3.017026 27 C 6.426981 3.619180 2.345856 2.652222 3.658905 28 C 7.589226 4.071283 1.345338 4.035162 4.672496 29 C 7.832706 3.614266 2.349193 4.946107 5.145491 30 C 6.919359 2.344028 3.605184 4.795351 4.708683 31 C 5.605978 1.357526 4.059273 3.681915 3.680163 32 H 8.027206 6.925410 6.840148 4.788864 3.125870 33 H 6.817601 3.433973 5.039786 4.293919 2.133864 34 H 4.129599 4.774443 5.744028 0.976566 3.221751 35 H 2.845341 2.276340 6.218721 3.354444 4.120133 36 H 2.454348 7.240260 10.612938 6.055107 6.874770 37 H 4.424470 8.703800 11.370056 6.580966 7.283206 38 H 6.770438 10.780653 12.692955 7.986087 8.780139 39 H 7.115401 9.737007 9.783807 5.805833 7.448810 40 H 4.918651 7.365347 7.994584 3.638733 5.615856 41 H 6.570626 4.507643 2.585363 2.258271 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112936 43 H 7.354131 2.554271 4.505625 5.761816 5.435896 44 H 4.186240 2.294824 6.136809 3.358537 2.074346 45 H 3.532773 3.821738 6.767375 2.726183 2.042325 46 H 4.196421 4.643693 5.470450 2.617547 5.175027 47 H 3.436265 4.390953 6.571118 3.936942 5.960282 48 H 4.593235 3.475725 4.882340 3.362090 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433581 6.421725 0.000000 9 N 9.140571 11.220776 7.629016 0.000000 10 C 1.317434 1.358423 5.724907 9.903819 0.000000 11 C 2.200994 1.318668 5.660012 11.303690 2.087024 12 C 2.437581 3.602458 3.365355 10.022226 3.475125 13 C 3.303474 4.415659 2.969723 10.005794 4.296300 14 C 4.612445 5.899014 2.477097 10.046989 5.730594 15 C 5.741400 6.934312 3.180418 10.373493 6.784852 16 C 4.718841 6.436032 1.300248 8.886052 5.988520 17 C 6.051457 8.058601 2.302734 7.749851 7.363963 18 C 5.247965 7.370263 1.381593 6.857718 6.549614 19 C 8.214391 10.353502 6.488913 1.157220 9.063333 20 C 5.621273 7.855866 2.467293 5.384142 6.838763 21 C 6.523861 8.771634 3.729673 4.825820 7.696271 22 C 7.239464 9.484582 4.874557 3.504900 8.302565 23 C 7.161437 9.367089 5.086922 2.591465 8.131515 24 C 6.346336 8.512020 4.253889 3.506460 7.319902 25 C 5.523840 7.717494 2.875530 4.827909 6.632542 26 C 4.034161 4.378967 4.429817 11.345653 4.667248 27 C 4.409633 4.486982 5.192895 11.526328 4.793358 28 C 5.493252 5.065059 6.538875 12.842701 5.642444 29 C 6.183140 5.524638 7.208201 13.923974 6.315770 30 C 5.922253 5.433285 6.683943 13.784517 6.220304 31 C 4.914832 4.879235 5.358008 12.559790 5.444242 32 H 2.098004 2.150684 6.344569 9.601229 1.080948 33 H 3.229866 2.145189 6.157207 12.251889 3.146155 34 H 3.230478 5.010942 1.933013 8.156671 4.366468 35 H 5.091320 6.136739 3.316962 10.938493 6.148906 36 H 6.924944 8.953028 3.344975 7.700967 8.222034 37 H 6.892937 9.094265 4.065647 5.629524 8.089946 38 H 8.066801 10.291234 5.831112 3.485881 9.097278 39 H 6.604248 8.657416 4.894087 3.488858 7.457340 40 H 5.119179 7.208127 2.530718 5.641236 6.206030 41 H 4.201985 4.550507 4.944997 10.729435 4.595760 42 H 7.129318 6.249617 8.280944 14.926800 7.140257 43 H 6.715126 6.102998 7.438730 14.689734 6.986861 44 H 3.263700 3.958503 4.077600 10.951255 4.120688 45 H 2.520377 4.181391 2.755500 9.195466 3.746159 46 H 5.635924 6.957640 3.005698 9.656261 6.662367 47 H 6.638058 7.923504 3.472886 10.549269 7.743681 48 H 6.092831 6.951967 4.187339 11.338523 6.995830 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976451 2.526697 1.506845 2.481720 17 C 7.236339 4.808030 4.826085 3.916754 4.665902 18 C 6.680751 4.390958 4.277089 3.673236 4.351176 19 C 10.349779 8.951824 8.927775 8.921262 9.276816 20 C 7.383748 5.363040 5.287829 4.937674 5.488930 21 C 8.362311 6.396944 6.525170 6.143801 6.775058 22 C 9.233777 7.471608 7.589849 7.341022 7.892030 23 C 9.233213 7.660977 7.624629 7.539661 7.941792 24 C 8.356063 6.823522 6.599959 6.600221 6.884431 25 C 7.388651 5.631533 5.348160 5.240414 5.573899 26 C 3.311830 2.515272 1.525467 2.537207 2.998825 27 C 3.728508 3.582607 2.535950 3.621160 3.663567 28 C 4.389204 4.717835 3.805916 4.764108 4.653954 29 C 4.697238 5.075125 4.347948 5.118543 5.094462 30 C 4.367891 4.385601 3.844190 4.417132 4.637189 31 C 3.678102 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222116 6.633792 7.634830 33 H 1.080397 2.862560 3.591024 4.876495 5.919302 34 H 4.378179 2.658185 1.930825 2.489938 3.085997 35 H 4.917047 2.740302 2.164064 1.091867 2.153751 36 H 8.159770 5.769102 5.885541 4.952577 5.662557 37 H 8.604635 6.548557 6.813264 6.306130 7.047891 38 H 10.066973 8.330100 8.549218 8.270340 8.869588 39 H 8.604212 7.280111 6.942028 7.076626 7.227346 40 H 6.845706 5.148813 4.635743 4.618389 4.802831 41 H 4.016019 3.827847 2.732285 3.865171 3.817037 42 H 5.527466 6.121989 5.430737 6.168617 6.057673 43 H 5.013221 5.061996 4.689608 5.088482 5.348192 44 H 2.725996 1.089814 2.184531 2.816710 4.228143 45 H 3.299218 1.089354 2.176919 2.735605 4.181212 46 H 6.069632 4.220291 2.781830 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245124 2.833687 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533344 1.473666 4.226923 0.000000 21 C 4.717955 3.027597 2.501118 3.716852 1.398931 22 C 5.973287 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933513 3.763056 2.452703 2.418696 25 C 4.160093 3.753842 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295908 6.771167 27 C 4.878296 7.245450 6.566107 10.540946 7.384106 28 C 6.127901 8.532493 7.914708 11.877400 8.761553 29 C 6.575930 8.988850 8.556218 12.919435 9.553524 30 C 5.869397 8.216841 7.963502 12.729698 9.095427 31 C 4.530375 6.859196 6.612004 11.484814 7.766191 32 H 6.772566 7.962728 7.060512 8.854838 7.138104 33 H 5.741492 7.651093 7.229808 11.268248 8.081988 34 H 2.451168 4.201297 3.186768 7.100561 3.790041 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820896 2.742414 2.723920 4.581958 2.158009 38 H 6.859629 5.067072 4.644701 2.672083 3.401621 39 H 6.183637 5.870719 4.631880 2.673226 3.401334 40 H 3.782501 4.021678 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786968 6.927984 42 H 7.639254 10.054214 9.631882 13.937843 10.623508 43 H 6.509480 8.771559 8.658743 13.616884 9.865588 44 H 3.391312 5.163522 5.013866 9.865014 6.126697 45 H 2.566226 3.952361 3.545709 8.111454 4.479865 46 H 2.769553 4.794071 4.199594 8.596563 5.102662 47 H 2.685487 4.465480 4.391186 9.443538 5.585740 48 H 3.436835 5.699230 5.407529 10.257506 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075600 9.032092 7.931292 6.723575 27 C 8.708502 9.616676 9.375172 8.161161 7.077486 28 C 10.088630 10.998330 10.734663 9.499878 8.439005 29 C 10.842945 11.851618 11.714368 10.535076 9.393697 30 C 10.318477 11.425881 11.450525 10.366116 9.137300 31 C 8.964460 10.094444 10.178191 9.144781 7.885514 32 H 7.904259 8.342090 8.066715 7.310069 6.814911 33 H 9.087724 10.044254 10.101211 9.207100 8.159304 34 H 5.113544 6.002990 5.845741 4.732421 3.546451 35 H 6.797444 8.066005 8.394746 7.543184 6.170651 36 H 2.929040 4.246080 5.260285 5.270603 4.274725 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271301 9.065228 8.692090 7.425247 6.442465 42 H 11.919791 12.917798 12.752300 11.552656 10.432629 43 H 11.041171 12.200675 12.309054 11.271459 10.010175 44 H 7.081486 8.234134 8.545227 7.775778 6.546558 45 H 5.411433 6.506051 6.802107 6.089281 4.906387 46 H 6.455898 7.444819 7.324642 6.170902 4.939769 47 H 6.780475 7.938243 8.093221 7.130917 5.817626 48 H 7.837395 8.942065 8.944582 7.837199 6.554270 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638025 5.628031 6.451496 7.214076 7.222839 33 H 3.154591 3.663416 4.068312 4.068396 3.605793 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308897 8.320943 9.602675 10.028795 9.212815 37 H 8.334131 9.147348 10.513019 11.153255 10.504694 38 H 10.051035 10.637750 12.021085 12.844288 12.372096 39 H 8.156038 8.202206 9.488760 10.616707 10.588981 40 H 5.909360 6.146836 7.486501 8.491042 8.327076 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913690 4.968195 4.034062 45 H 3.460707 4.489026 5.708186 6.127788 5.421315 46 H 3.319657 3.649662 4.729941 5.436242 5.220048 47 H 4.008904 4.725185 5.635941 5.959917 5.408476 48 H 2.672601 3.194831 3.928990 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482850 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996805 4.958505 0.000000 35 H 2.825993 7.126517 4.790431 3.490808 0.000000 36 H 7.857971 8.771447 8.579781 5.241502 5.210259 37 H 9.129047 8.364960 9.264306 5.641465 6.806739 38 H 11.025368 9.094150 10.880920 7.025235 8.932644 39 H 9.443118 7.358060 9.480519 5.016875 8.082113 40 H 7.133602 6.456037 7.577542 2.763001 5.631863 41 H 3.363282 5.287709 4.219938 3.180649 4.520110 42 H 3.383830 7.994860 4.832792 6.932983 6.050647 43 H 2.132291 8.009836 4.112011 6.554897 4.560611 44 H 2.795306 5.157570 2.687338 3.642213 2.566840 45 H 4.096930 4.596041 3.788578 2.556633 3.026870 46 H 4.243610 7.405494 6.247133 2.661309 3.059937 47 H 4.431358 8.590077 6.841758 3.892253 2.515894 48 H 3.072645 7.889567 5.747169 3.761487 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708945 2.456761 0.000000 39 H 6.282195 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950567 2.471002 0.000000 41 H 8.225212 8.821456 10.108613 7.363613 5.465902 42 H 11.090125 12.235559 13.915619 11.593422 9.509791 43 H 9.718458 11.143421 13.114945 11.547308 9.242500 44 H 6.059206 7.091801 9.038695 8.290305 6.108947 45 H 4.860849 5.513452 7.322391 6.659492 4.598424 46 H 5.801915 6.886813 8.469235 6.397721 4.060280 47 H 5.352706 6.962115 8.866991 7.550212 5.159904 48 H 6.692481 8.111260 9.929690 8.104823 5.718818 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508143 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490954 6.390445 6.053686 4.763552 4.408176 47 H 4.893990 6.873573 5.987125 4.914528 4.827106 48 H 3.557200 5.135111 4.549722 4.420178 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779311068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000020 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000019 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2542 535. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1333 711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000194 -0.000000108 2 9 0.000000220 0.000000717 0.000000390 3 9 0.000000059 0.000000641 0.000000141 4 8 0.000000027 0.000000199 -0.000000046 5 7 0.000000348 -0.000000167 0.000000559 6 7 0.000000139 -0.000000118 0.000000436 7 7 0.000000621 -0.000000176 0.000000692 8 7 -0.000000091 0.000000049 -0.000000085 9 7 -0.000000578 -0.000001417 -0.000000771 10 6 0.000000410 -0.000000303 0.000000492 11 6 0.000000432 -0.000000076 0.000000441 12 6 0.000000243 0.000000214 0.000000271 13 6 0.000000054 0.000000186 0.000000085 14 6 0.000000015 0.000000408 0.000000005 15 6 -0.000000196 0.000000491 -0.000000239 16 6 -0.000000119 0.000000152 -0.000000072 17 6 -0.000000097 -0.000000279 -0.000000238 18 6 -0.000000150 -0.000000161 -0.000000211 19 6 -0.000000062 -0.000001462 -0.000000311 20 6 -0.000000232 -0.000000500 -0.000000357 21 6 -0.000000189 -0.000000542 -0.000000398 22 6 -0.000000540 -0.000000831 -0.000000346 23 6 -0.000000448 -0.000000943 -0.000000626 24 6 -0.000000336 -0.000000793 -0.000000779 25 6 -0.000000447 -0.000000640 -0.000000440 26 6 0.000000109 0.000000466 0.000000160 27 6 0.000000027 0.000000474 0.000000166 28 6 0.000000149 0.000000670 0.000000124 29 6 0.000000216 0.000000845 0.000000343 30 6 0.000000229 0.000000889 0.000000410 31 6 0.000000274 0.000000678 0.000000256 32 1 0.000000391 -0.000000556 0.000000512 33 1 0.000000472 0.000000247 0.000000600 34 1 -0.000000098 -0.000000088 -0.000000093 35 1 0.000000062 0.000000516 0.000000115 36 1 -0.000000186 -0.000000200 -0.000000237 37 1 -0.000000155 -0.000000622 -0.000000266 38 1 -0.000000269 -0.000001070 -0.000000401 39 1 -0.000000384 -0.000000893 -0.000000577 40 1 -0.000000294 -0.000000428 -0.000000388 41 1 0.000000009 0.000000290 0.000000021 42 1 0.000000250 0.000001017 0.000000366 43 1 0.000000337 0.000001044 0.000000484 44 1 0.000000341 0.000000295 0.000000491 45 1 0.000000188 -0.000000130 0.000000212 46 1 -0.000000253 0.000000406 -0.000000332 47 1 -0.000000245 0.000000608 -0.000000295 48 1 -0.000000168 0.000000698 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001462 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000059 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.36D-11 DEPred=-7.58D-12 R= 3.12D+00 Trust test= 3.12D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.00735781D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.489242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927015 6.670893 2 9 0 -1.997765 10.815085 2.821737 3 9 0 2.359747 9.388043 -0.061909 4 8 0 1.085624 8.421253 4.461239 5 7 0 1.126766 11.192989 5.092112 6 7 0 2.133645 10.914671 5.950919 7 7 0 2.715843 12.606077 4.574916 8 7 0 -0.490481 7.381940 6.489619 9 7 0 3.766031 4.254059 11.994196 10 6 0 3.058689 11.785228 5.601549 11 6 0 1.495611 12.200608 4.282490 12 6 0 -0.102821 10.428008 5.112366 13 6 0 -0.055579 9.191735 4.175586 14 6 0 -1.349483 8.336417 4.371342 15 6 0 -1.363213 7.113831 3.443058 16 6 0 -1.475574 7.878476 5.801368 17 6 0 -2.192671 7.231312 8.033137 18 6 0 -0.873231 7.015050 7.765430 19 6 0 2.984006 4.723193 11.281801 20 6 0 0.122018 6.432876 8.683168 21 6 0 -0.114132 6.374141 10.060771 22 6 0 0.817857 5.812403 10.915236 23 6 0 2.013702 5.303860 10.399533 24 6 0 2.264830 5.364872 9.026410 25 6 0 1.323770 5.925781 8.179826 26 6 0 0.065310 9.651163 2.725979 27 6 0 1.174698 9.300941 1.960741 28 6 0 1.276530 9.742009 0.653131 29 6 0 0.310459 10.530597 0.055135 30 6 0 -0.801528 10.887474 0.807228 31 6 0 -0.900512 10.445487 2.112998 32 1 0 4.012307 11.835300 6.108059 33 1 0 0.851262 12.602813 3.514179 34 1 0 0.925569 7.985663 5.320498 35 1 0 -2.207851 8.969391 4.137413 36 1 0 -2.742827 7.006203 8.933923 37 1 0 -1.027302 6.785546 10.475287 38 1 0 0.628434 5.772837 11.981489 39 1 0 3.192701 4.971038 8.628283 40 1 0 1.513348 5.968186 7.114571 41 1 0 1.952444 8.686520 2.392897 42 1 0 0.429441 10.854602 -0.971504 43 1 0 -1.592433 11.502708 0.395385 44 1 0 -0.928574 11.082720 4.834554 45 1 0 -0.245231 10.104503 6.142781 46 1 0 -0.478084 6.499651 3.616352 47 1 0 -2.251507 6.506132 3.627333 48 1 0 -1.372645 7.422600 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797597 0.000000 5 N 5.476895 3.880736 5.598393 2.842924 0.000000 6 N 5.963102 5.183652 6.207722 3.087820 1.352337 7 N 7.660948 5.338482 5.655324 4.492582 2.188486 8 N 2.551573 5.245164 7.420968 2.771029 4.369509 9 N 9.342945 12.665008 13.178964 9.016403 10.136727 10 C 7.242476 5.851176 6.189489 4.063204 2.083890 11 C 6.630861 4.032016 5.247004 3.805728 1.344183 12 C 4.116104 2.997936 5.823992 2.421453 1.448272 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848549 15 C 3.699061 3.806307 5.596183 2.956831 5.055582 16 C 1.735330 4.215988 7.167042 2.941137 4.273315 17 C 1.718774 6.327725 9.534451 4.992157 5.946695 18 C 2.540405 6.336004 8.794912 4.090501 5.348065 19 C 8.188603 11.554301 12.281298 7.987463 9.144389 20 C 3.985330 7.619292 9.498253 4.765172 6.046808 21 C 4.700655 8.699062 10.847688 6.081517 7.031978 22 C 6.073186 9.922665 11.647331 6.966482 7.934413 23 C 6.759168 10.192569 11.235749 6.770731 7.977294 24 C 6.291672 9.293680 9.939439 5.618965 7.123260 25 C 4.977409 7.977908 8.999261 4.484639 6.108705 26 C 5.271429 2.370688 3.620220 2.358993 3.017036 27 C 6.426982 3.619180 2.345856 2.652221 3.658911 28 C 7.589228 4.071283 1.345338 4.035161 4.672507 29 C 7.832710 3.614266 2.349193 4.946106 5.145508 30 C 6.919365 2.344028 3.605184 4.795350 4.708703 31 C 5.605984 1.357526 4.059273 3.681915 3.680181 32 H 8.027182 6.925440 6.840214 4.788863 3.125869 33 H 6.817632 3.434007 5.039710 4.293867 2.133864 34 H 4.129596 4.774444 5.744026 0.976566 3.221736 35 H 2.845342 2.276341 6.218724 3.354444 4.120135 36 H 2.454349 7.240271 10.612936 6.055106 6.874769 37 H 4.424472 8.703781 11.370030 6.580939 7.283141 38 H 6.770440 10.780642 12.692934 7.986068 8.780085 39 H 7.115397 9.737032 9.783822 5.805860 7.448844 40 H 4.918646 7.365376 7.994603 3.638771 5.615902 41 H 6.570625 4.507643 2.585363 2.258269 3.774903 42 H 8.864412 4.503506 2.589255 5.988862 6.112954 43 H 7.354139 2.554271 4.505625 5.761816 5.435919 44 H 4.186268 2.294828 6.136802 3.358536 2.074347 45 H 3.532772 3.821733 6.767378 2.726186 2.042324 46 H 4.196420 4.643685 5.470438 2.617551 5.175021 47 H 3.436256 4.390950 6.571117 3.936944 5.960280 48 H 4.593229 3.475714 4.882344 3.362100 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421698 0.000000 9 N 9.140549 11.220732 7.629018 0.000000 10 C 1.317434 1.358422 5.724877 9.903776 0.000000 11 C 2.200994 1.318668 5.659994 11.303665 2.087024 12 C 2.437580 3.602458 3.365358 10.022238 3.475125 13 C 3.303486 4.415651 2.969722 10.005799 4.296306 14 C 4.612445 5.899010 2.477097 10.046992 5.730592 15 C 5.741409 6.934304 3.180421 10.373496 6.784855 16 C 4.718825 6.436021 1.300248 8.886053 5.988504 17 C 6.051428 8.058592 2.302734 7.749849 7.363936 18 C 5.247933 7.370238 1.381593 6.857718 6.549578 19 C 8.214367 10.353457 6.488914 1.157220 9.063287 20 C 5.621238 7.855830 2.467293 5.384142 6.838719 21 C 6.523788 8.771567 3.729669 4.825820 7.696189 22 C 7.239398 9.484514 4.874554 3.504900 8.302484 23 C 7.161408 9.367045 5.086922 2.591465 8.131469 24 C 6.346347 8.512007 4.253893 3.506461 7.319894 25 C 5.523854 7.717487 2.875536 4.827910 6.632540 26 C 4.034192 4.378974 4.429816 11.345657 4.667275 27 C 4.409674 4.486977 5.192892 11.526329 4.793390 28 C 5.493299 5.065067 6.538872 12.842701 5.642488 29 C 6.183186 5.524664 7.208199 13.923975 6.315819 30 C 5.922292 5.433320 6.683942 13.784522 6.220350 31 C 4.914863 4.879263 5.358009 12.559796 5.444278 32 H 2.098004 2.150684 6.344534 9.601171 1.080948 33 H 3.229865 2.145189 6.157193 12.251868 3.146155 34 H 3.230475 5.010908 1.933009 8.156675 4.366450 35 H 5.091317 6.136746 3.316961 10.938494 6.148908 36 H 6.924913 8.953022 3.344976 7.700962 8.222006 37 H 6.892835 9.094179 4.065637 5.629525 8.089837 38 H 8.066715 10.291149 5.831107 3.485881 9.097176 39 H 6.604291 8.657424 4.894095 3.488859 7.457363 40 H 5.119235 7.208151 2.530730 5.641238 6.206069 41 H 4.202024 4.550485 4.944992 10.729434 4.595783 42 H 7.129366 6.249646 8.280942 14.926801 7.140311 43 H 6.715162 6.103044 7.438730 14.689740 6.986909 44 H 3.263694 3.958510 4.077614 10.951274 4.120687 45 H 2.520364 4.181391 2.755502 9.195487 3.746152 46 H 5.635933 6.957619 3.005704 9.656267 6.662365 47 H 6.638059 7.923497 3.472885 10.549265 7.743679 48 H 6.092851 6.951967 4.187343 11.338529 6.995846 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386877 1.551825 0.000000 14 C 4.799419 2.545198 1.563355 0.000000 15 C 5.895152 3.919049 2.562067 1.535127 0.000000 16 C 5.460380 2.976455 2.526698 1.506845 2.481720 17 C 7.236344 4.808039 4.826088 3.916754 4.665900 18 C 6.680740 4.390963 4.277089 3.673235 4.351177 19 C 10.349753 8.951835 8.927779 8.921264 9.276818 20 C 7.383728 5.363046 5.287830 4.937674 5.488931 21 C 8.362268 6.396928 6.525157 6.143796 6.775063 22 C 9.233733 7.471596 7.589839 7.341019 7.892035 23 C 9.233188 7.660985 7.624632 7.539662 7.941794 24 C 8.356060 6.823551 6.599975 6.600227 6.884429 25 C 7.388654 5.631565 5.348177 5.240420 5.573896 26 C 3.311821 2.515273 1.525467 2.537207 2.998823 27 C 3.728481 3.582607 2.535950 3.621159 3.663565 28 C 4.389186 4.717836 3.805916 4.764108 4.653951 29 C 4.697239 5.075126 4.347948 5.118543 5.094457 30 C 4.367908 4.385603 3.844191 4.417132 4.637183 31 C 3.678117 3.103679 2.557357 3.122478 3.617055 32 H 3.130481 4.461632 5.222125 6.633790 7.634836 33 H 1.080397 2.862561 3.590999 4.876489 5.919281 34 H 4.378147 2.658186 1.930824 2.489937 3.086000 35 H 4.917056 2.740300 2.164063 1.091867 2.153751 36 H 8.159781 5.769114 5.885544 4.952577 5.662554 37 H 8.604575 6.548520 6.813239 6.306120 7.047897 38 H 10.066916 8.330078 8.549202 8.270334 8.869595 39 H 8.604226 7.280155 6.942054 7.076635 7.227342 40 H 6.845734 5.148867 4.635777 4.618400 4.802823 41 H 4.015977 3.827846 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168617 6.057667 43 H 5.013249 5.061998 4.689609 5.088483 5.348186 44 H 2.726007 1.089814 2.184533 2.816720 4.228150 45 H 3.299222 1.089354 2.176918 2.735599 4.181209 46 H 6.069606 4.220292 2.781828 2.168653 1.091192 47 H 6.848151 4.712036 3.512142 2.171897 1.091935 48 H 5.883313 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027601 2.501118 3.716853 1.398931 22 C 5.973284 4.402621 3.771925 2.452132 2.418947 23 C 6.320349 5.196967 4.266269 1.434246 2.792678 24 C 5.541635 4.933507 3.763055 2.452704 2.418696 25 C 4.160097 3.753836 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295910 6.771166 27 C 4.878295 7.245449 6.566104 10.540946 7.384102 28 C 6.127901 8.532493 7.914706 11.877399 8.761549 29 C 6.575930 8.988852 8.556216 12.919436 9.553522 30 C 5.869398 8.216846 7.963503 12.729701 9.095428 31 C 4.530377 6.859201 6.612006 11.484819 7.766193 32 H 6.772545 7.962688 7.060466 8.854777 7.138048 33 H 5.741495 7.651113 7.229807 11.268228 8.081978 34 H 2.451165 4.201294 3.186764 7.100564 3.790038 35 H 2.120158 4.265889 4.331646 9.799380 5.703164 36 H 3.489942 1.079241 2.204732 6.597066 2.932392 37 H 4.820888 2.742424 2.723919 4.581959 2.158008 38 H 6.859625 5.067076 4.644701 2.672084 3.401621 39 H 6.183642 5.870712 4.631879 2.673226 3.401334 40 H 3.782507 4.021669 2.686131 4.591149 2.147611 41 H 4.901216 7.149259 6.296218 9.786965 6.927978 42 H 7.639254 10.054216 9.631881 13.937843 10.623505 43 H 6.509482 8.771565 8.658746 13.616889 9.865591 44 H 3.391330 5.163547 5.013884 9.865032 6.126714 45 H 2.566224 3.952366 3.545714 8.111473 4.479875 46 H 2.769556 4.794072 4.199599 8.596568 5.102667 47 H 2.685484 4.465473 4.391183 9.443534 5.585737 48 H 3.436835 5.699227 5.407530 10.257511 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405813 1.398074 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035562 9.075590 9.032094 7.931306 6.723589 27 C 8.708487 9.616663 9.375170 8.161170 7.077496 28 C 10.088616 10.998317 10.734661 9.499887 8.439015 29 C 10.842932 11.851607 11.714367 10.535086 9.393707 30 C 10.318467 11.425873 11.450527 10.366129 9.137313 31 C 8.964450 10.094436 10.178194 9.144796 7.885530 32 H 7.904157 8.341988 8.066653 7.310054 6.814901 33 H 9.087696 10.044223 10.101192 9.207098 8.159307 34 H 5.113529 6.002979 5.845742 4.732436 3.546468 35 H 6.797437 8.066000 8.394746 7.543190 6.170657 36 H 2.929050 4.246084 5.260281 5.270593 4.274714 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271283 9.065213 8.692086 7.425255 6.442473 42 H 11.919778 12.917787 12.752298 11.552665 10.432639 43 H 11.041162 12.200669 12.309058 11.271472 10.010189 44 H 7.081482 8.234133 8.545244 7.775813 6.546596 45 H 5.411417 6.506043 6.802124 6.089320 4.906428 46 H 6.455909 7.444829 7.324648 6.170902 4.939768 47 H 6.780481 7.938248 8.093216 7.130904 5.817611 48 H 7.837400 8.942070 8.944586 7.837202 6.554271 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638059 5.628077 6.451556 7.214140 7.222894 33 H 3.154555 3.663350 4.068248 4.068357 3.605785 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761199 4.036021 4.987792 5.044229 4.092300 36 H 7.308900 8.320943 9.602675 10.028798 9.212821 37 H 8.334107 9.147322 10.512994 11.153232 10.504672 38 H 10.051019 10.637730 12.021066 12.844271 12.372081 39 H 8.156062 8.202226 9.488779 10.616726 10.589003 40 H 5.909389 6.146861 7.486523 8.491064 8.327101 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735553 3.982121 4.913683 4.968188 4.034057 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319649 3.649653 4.729929 5.436229 5.220036 47 H 4.008903 4.725184 5.635940 5.959915 5.408474 48 H 2.672600 3.194835 3.928991 4.239608 3.854500 31 32 33 34 35 31 C 0.000000 32 H 6.482891 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996791 4.958466 0.000000 35 H 2.825996 7.126517 4.790443 3.490806 0.000000 36 H 7.857978 8.771404 8.579811 5.241499 5.210260 37 H 9.129026 8.364829 9.264266 5.641439 6.806726 38 H 11.025354 9.094022 10.880880 7.025218 8.932636 39 H 9.443141 7.358083 9.480527 5.016901 8.082122 40 H 7.133629 6.456074 7.577562 2.763041 5.631875 41 H 3.363282 5.287748 4.219860 3.180647 4.520111 42 H 3.383830 7.994930 4.832756 6.932982 6.050650 43 H 2.132291 8.009892 4.112025 6.554897 4.560615 44 H 2.795303 5.157567 2.687357 3.642218 2.566849 45 H 4.096928 4.596031 3.788588 2.556639 3.026856 46 H 4.243600 7.405496 6.247094 2.661313 3.059937 47 H 4.431356 8.590076 6.841747 3.892252 2.515896 48 H 3.072638 7.889589 5.747144 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316791 0.000000 38 H 4.708954 2.456763 0.000000 39 H 6.282182 4.950988 4.296782 0.000000 40 H 4.743685 4.291548 4.950568 2.471003 0.000000 41 H 8.225208 8.821429 10.108592 7.363632 5.465926 42 H 11.090128 12.235536 13.915601 11.593440 9.509812 43 H 9.718466 11.143402 13.114933 11.547330 9.242524 44 H 6.059235 7.091778 9.038684 8.290352 6.109003 45 H 4.860856 5.513412 7.322371 6.659546 4.598488 46 H 5.801915 6.886825 8.469248 6.397717 4.060270 47 H 5.352696 6.962127 8.867000 7.550193 5.159878 48 H 6.692476 8.111263 9.929696 8.104825 5.718817 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967123 4.508139 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490946 6.390432 6.053674 4.763558 4.408177 47 H 4.893989 6.873571 5.987122 4.914539 4.827100 48 H 3.557207 5.135106 4.549712 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777924524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000029 0.000005 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2965 2758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000250 0.000000011 2 9 0.000000419 0.000000654 0.000000338 3 9 0.000000227 0.000000598 -0.000000001 4 8 0.000000085 -0.000000112 0.000000091 5 7 0.000000115 0.000000412 0.000000065 6 7 0.000000639 -0.000000377 0.000000600 7 7 0.000000241 -0.000000022 0.000000589 8 7 -0.000000290 -0.000000029 -0.000000289 9 7 -0.000000538 -0.000001377 -0.000000796 10 6 0.000000371 -0.000000641 0.000000493 11 6 0.000000540 -0.000000063 0.000000775 12 6 0.000000173 -0.000000370 0.000000182 13 6 -0.000000023 0.000000638 0.000000044 14 6 0.000000001 0.000000291 0.000000061 15 6 -0.000000161 0.000000661 -0.000000130 16 6 0.000000161 0.000000079 -0.000000112 17 6 -0.000000286 -0.000000029 -0.000000271 18 6 -0.000000127 -0.000000274 -0.000000211 19 6 -0.000000468 -0.000001295 -0.000000607 20 6 -0.000000260 -0.000000510 -0.000000239 21 6 -0.000000236 -0.000000711 -0.000000413 22 6 -0.000000061 -0.000001070 -0.000000571 23 6 -0.000000451 -0.000000927 -0.000000494 24 6 -0.000000436 -0.000000752 -0.000000360 25 6 -0.000000189 -0.000000607 -0.000000411 26 6 0.000000011 0.000000498 0.000000227 27 6 0.000000275 0.000000400 -0.000000036 28 6 -0.000000151 0.000000668 0.000000554 29 6 0.000000261 0.000000931 0.000000160 30 6 0.000000384 0.000000854 0.000000319 31 6 0.000000036 0.000000735 0.000000542 32 1 0.000000447 -0.000000509 0.000000487 33 1 0.000000498 0.000000280 0.000000706 34 1 -0.000000007 -0.000000084 -0.000000093 35 1 -0.000000031 0.000000570 0.000000051 36 1 -0.000000110 -0.000000169 -0.000000208 37 1 -0.000000222 -0.000000645 -0.000000249 38 1 -0.000000319 -0.000001097 -0.000000448 39 1 -0.000000399 -0.000000820 -0.000000583 40 1 -0.000000283 -0.000000352 -0.000000451 41 1 -0.000000030 0.000000325 -0.000000021 42 1 0.000000220 0.000001021 0.000000407 43 1 0.000000306 0.000001055 0.000000495 44 1 0.000000259 0.000000306 0.000000310 45 1 0.000000192 0.000000011 0.000000334 46 1 -0.000000258 0.000000381 -0.000000334 47 1 -0.000000280 0.000000560 -0.000000316 48 1 -0.000000140 0.000000664 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000074 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 4.68D-11 DEPred=-4.49D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.39069748D-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= 2.84207049D-03 Quartic linear search produced a step of -0.79232. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A5 2.26184 0.00000 -0.00000 0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 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-3.12601 D102 0.01423 0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.415788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927035 6.670900 2 9 0 -1.997755 10.815089 2.821745 3 9 0 2.359747 9.388036 -0.061909 4 8 0 1.085626 8.421241 4.461239 5 7 0 1.126769 11.192992 5.092101 6 7 0 2.133673 10.914664 5.950877 7 7 0 2.715821 12.606103 4.574895 8 7 0 -0.490484 7.381935 6.489622 9 7 0 3.766026 4.254054 11.994199 10 6 0 3.058700 11.785235 5.601502 11 6 0 1.495585 12.200631 4.282492 12 6 0 -0.102812 10.428001 5.112369 13 6 0 -0.055574 9.191729 4.175588 14 6 0 -1.349481 8.336415 4.371344 15 6 0 -1.363212 7.113827 3.443064 16 6 0 -1.475574 7.878478 5.801371 17 6 0 -2.192671 7.231328 8.033144 18 6 0 -0.873235 7.015052 7.765434 19 6 0 2.984000 4.723187 11.281804 20 6 0 0.122013 6.432873 8.683172 21 6 0 -0.114150 6.374109 10.060772 22 6 0 0.817838 5.812370 10.915236 23 6 0 2.013696 5.303854 10.399536 24 6 0 2.264836 5.364894 9.026417 25 6 0 1.323777 5.925804 8.179834 26 6 0 0.065315 9.651159 2.725982 27 6 0 1.174701 9.300935 1.960742 28 6 0 1.276532 9.742005 0.653133 29 6 0 0.310464 10.530597 0.055139 30 6 0 -0.801521 10.887477 0.807234 31 6 0 -0.900504 10.445488 2.113004 32 1 0 4.012331 11.835305 6.107988 33 1 0 0.851214 12.602847 3.514205 34 1 0 0.925571 7.985653 5.320498 35 1 0 -2.207847 8.969390 4.137413 36 1 0 -2.742828 7.006229 8.933932 37 1 0 -1.027331 6.785491 10.475286 38 1 0 0.628405 5.772783 11.981486 39 1 0 3.192717 4.971081 8.628292 40 1 0 1.513365 5.968230 7.114581 41 1 0 1.952445 8.686510 2.392896 42 1 0 0.429445 10.854603 -0.971500 43 1 0 -1.592424 11.502714 0.395394 44 1 0 -0.928571 11.082708 4.834564 45 1 0 -0.245211 10.104497 6.142787 46 1 0 -0.478089 6.499642 3.616365 47 1 0 -2.251512 6.506135 3.627334 48 1 0 -1.372634 7.422594 2.396462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476890 3.880719 5.598386 2.842936 0.000000 6 N 5.963116 5.183636 6.207681 3.087812 1.352338 7 N 7.660941 5.338452 5.655325 4.492608 2.188486 8 N 2.551573 5.245163 7.420972 2.771032 4.369523 9 N 9.342947 12.665002 13.178966 9.016401 10.136740 10 C 7.242484 5.851151 6.189453 4.063210 2.083890 11 C 6.630845 4.031989 5.247027 3.805759 1.344183 12 C 4.116093 2.997934 5.823992 2.421454 1.448273 13 C 4.044520 2.870585 4.881465 1.406266 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848550 15 C 3.699067 3.806313 5.596185 2.956826 5.055583 16 C 1.735330 4.215985 7.167043 2.941137 4.273319 17 C 1.718774 6.327718 9.534453 4.992157 5.946697 18 C 2.540405 6.336000 8.794915 4.090503 5.348075 19 C 8.188605 11.554296 12.281300 7.987461 9.144403 20 C 3.985330 7.619289 9.498257 4.765173 6.046822 21 C 4.700655 8.699068 10.847700 6.081528 7.032013 22 C 6.073186 9.922669 11.647342 6.966491 7.934446 23 C 6.759169 10.192565 11.235753 6.770731 7.977309 24 C 6.291674 9.293668 9.939434 5.618954 7.123255 25 C 4.977412 7.977895 8.999256 4.484626 6.108697 26 C 5.271426 2.370688 3.620220 2.358994 3.017027 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589226 4.071283 1.345338 4.035162 4.672497 29 C 7.832707 3.614266 2.349193 4.946107 5.145494 30 C 6.919360 2.344028 3.605184 4.795351 4.708686 31 C 5.605978 1.357526 4.059273 3.681915 3.680166 32 H 8.027199 6.925415 6.840160 4.788864 3.125869 33 H 6.817604 3.433978 5.039770 4.293909 2.133865 34 H 4.129597 4.774444 5.744028 0.976566 3.221750 35 H 2.845341 2.276340 6.218721 3.354444 4.120134 36 H 2.454349 7.240261 10.612938 6.055106 6.874768 37 H 4.424470 8.703797 11.370049 6.580959 7.283192 38 H 6.770438 10.780651 12.692950 7.986081 8.780129 39 H 7.115400 9.737014 9.783810 5.805840 7.448824 40 H 4.918650 7.365354 7.994588 3.638742 5.615872 41 H 6.570626 4.507643 2.585363 2.258271 3.774904 42 H 8.864408 4.503506 2.589255 5.988862 6.112939 43 H 7.354132 2.554271 4.505625 5.761816 5.435899 44 H 4.186242 2.294824 6.136808 3.358537 2.074346 45 H 3.532770 3.821737 6.767376 2.726183 2.042325 46 H 4.196421 4.643694 5.470451 2.617549 5.175027 47 H 3.436267 4.390951 6.571117 3.936943 5.960282 48 H 4.593237 3.475725 4.882338 3.362089 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433579 6.421722 0.000000 9 N 9.140572 11.220773 7.629016 0.000000 10 C 1.317434 1.358423 5.724904 9.903817 0.000000 11 C 2.200994 1.318668 5.660011 11.303690 2.087024 12 C 2.437581 3.602458 3.365358 10.022231 3.475125 13 C 3.303476 4.415657 2.969723 10.005795 4.296301 14 C 4.612445 5.899013 2.477096 10.046990 5.730594 15 C 5.741402 6.934310 3.180417 10.373491 6.784852 16 C 4.718838 6.436030 1.300248 8.886053 5.988517 17 C 6.051451 8.058598 2.302734 7.749851 7.363957 18 C 5.247960 7.370259 1.381593 6.857718 6.549608 19 C 8.214392 10.353498 6.488913 1.157220 9.063329 20 C 5.621269 7.855861 2.467293 5.384142 6.838757 21 C 6.523848 8.771622 3.729672 4.825820 7.696256 22 C 7.239453 9.484570 4.874556 3.504900 8.302551 23 C 7.161435 9.367085 5.086922 2.591465 8.131511 24 C 6.346345 8.512024 4.253889 3.506461 7.319907 25 C 5.523849 7.717498 2.875531 4.827910 6.632548 26 C 4.034166 4.378968 4.429817 11.345654 4.667253 27 C 4.409640 4.486980 5.192895 11.526328 4.793364 28 C 5.493260 5.065060 6.538874 12.842700 5.642452 29 C 6.183148 5.524641 7.208201 13.923974 6.315778 30 C 5.922260 5.433290 6.683943 13.784519 6.220311 31 C 4.914837 4.879239 5.358009 12.559792 5.444248 32 H 2.098004 2.150684 6.344564 9.601225 1.080948 33 H 3.229866 2.145189 6.157206 12.251889 3.146155 34 H 3.230479 5.010936 1.933012 8.156672 4.366466 35 H 5.091320 6.136741 3.316962 10.938494 6.148907 36 H 6.924936 8.953025 3.344975 7.700966 8.222026 37 H 6.892916 9.094247 4.065645 5.629524 8.089923 38 H 8.066785 10.291218 5.831111 3.485881 9.097259 39 H 6.604265 8.657427 4.894089 3.488859 7.457354 40 H 5.119199 7.208139 2.530721 5.641237 6.206047 41 H 4.201993 4.550503 4.944996 10.729434 4.595764 42 H 7.129327 6.249621 8.280944 14.926800 7.140266 43 H 6.715132 6.103005 7.438730 14.689736 6.986869 44 H 3.263699 3.958505 4.077605 10.951262 4.120688 45 H 2.520374 4.181391 2.755503 9.195473 3.746158 46 H 5.635927 6.957638 3.005695 9.656256 6.662368 47 H 6.638059 7.923502 3.472886 10.549268 7.743681 48 H 6.092833 6.951965 4.187338 11.338520 6.995831 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526697 1.506845 2.481719 17 C 7.236338 4.808030 4.826085 3.916754 4.665902 18 C 6.680750 4.390960 4.277089 3.673235 4.351175 19 C 10.349778 8.951829 8.927776 8.921263 9.276813 20 C 7.383746 5.363043 5.287829 4.937674 5.488928 21 C 8.362304 6.396941 6.525167 6.143800 6.775057 22 C 9.233769 7.471606 7.589846 7.341021 7.892029 23 C 9.233212 7.660981 7.624630 7.539661 7.941790 24 C 8.356067 6.823531 6.599963 6.600222 6.884427 25 C 7.388656 5.631543 5.348164 5.240415 5.573895 26 C 3.311827 2.515272 1.525467 2.537207 2.998825 27 C 3.728502 3.582607 2.535950 3.621160 3.663567 28 C 4.389200 4.717835 3.805916 4.764108 4.653953 29 C 4.697237 5.075125 4.347948 5.118543 5.094462 30 C 4.367893 4.385601 3.844191 4.417132 4.637189 31 C 3.678104 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633792 7.634831 33 H 1.080397 2.862560 3.591019 4.876494 5.919298 34 H 4.378174 2.658186 1.930825 2.489937 3.085996 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159770 5.769103 5.885541 4.952577 5.662557 37 H 8.604623 6.548548 6.813258 6.306128 7.047891 38 H 10.066962 8.330096 8.549214 8.270338 8.869588 39 H 8.604222 7.280124 6.942035 7.076627 7.227341 40 H 6.845718 5.148828 4.635752 4.618391 4.802825 41 H 4.016011 3.827847 2.732284 3.865171 3.817037 42 H 5.527466 6.121989 5.430737 6.168617 6.057672 43 H 5.013225 5.061996 4.689608 5.088482 5.348192 44 H 2.725998 1.089814 2.184531 2.816711 4.228144 45 H 3.299218 1.089354 2.176919 2.735605 4.181212 46 H 6.069629 4.220292 2.781832 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883318 4.245123 2.833686 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716853 1.398931 22 C 5.973286 4.402620 3.771925 2.452132 2.418947 23 C 6.320349 5.196970 4.266270 1.434246 2.792679 24 C 5.541632 4.933512 3.763055 2.452704 2.418696 25 C 4.160094 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295908 6.771167 27 C 4.878296 7.245449 6.566107 10.540946 7.384104 28 C 6.127901 8.532493 7.914708 11.877400 8.761552 29 C 6.575930 8.988850 8.556217 12.919435 9.553523 30 C 5.869397 8.216842 7.963502 12.729699 9.095427 31 C 4.530375 6.859197 6.612005 11.484816 7.766191 32 H 6.772562 7.962719 7.060505 8.854833 7.138097 33 H 5.741492 7.651096 7.229808 11.268248 8.081988 34 H 2.451167 4.201296 3.186766 7.100562 3.790040 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820894 2.742416 2.723920 4.581958 2.158009 38 H 6.859628 5.067073 4.644701 2.672084 3.401621 39 H 6.183638 5.870718 4.631879 2.673226 3.401334 40 H 3.782502 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149262 6.296222 9.786967 6.927982 42 H 7.639254 10.054214 9.631882 13.937843 10.623507 43 H 6.509480 8.771560 8.658744 13.616886 9.865589 44 H 3.391315 5.163525 5.013870 9.865020 6.126702 45 H 2.566226 3.952360 3.545711 8.111461 4.479869 46 H 2.769552 4.794069 4.199591 8.596558 5.102658 47 H 2.685488 4.465482 4.391187 9.443537 5.585739 48 H 3.436835 5.699230 5.407527 10.257503 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075598 9.032092 7.931295 6.723578 27 C 8.708498 9.616673 9.375171 8.161162 7.077488 28 C 10.088627 10.998326 10.734662 9.499880 8.439007 29 C 10.842941 11.851615 11.714367 10.535078 9.393699 30 C 10.318475 11.425879 11.450526 10.366119 9.137303 31 C 8.964457 10.094442 10.178191 9.144785 7.885518 32 H 7.904240 8.342072 8.066708 7.310074 6.814916 33 H 9.087720 10.044249 10.101210 9.207104 8.159309 34 H 5.113540 6.002987 5.845741 4.732424 3.546455 35 H 6.797443 8.066004 8.394746 7.543185 6.170652 36 H 2.929043 4.246081 5.260284 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271296 9.065224 8.692089 7.425249 6.442466 42 H 11.919788 12.917795 12.752299 11.552658 10.432631 43 H 11.041169 12.200674 12.309055 11.271462 10.010178 44 H 7.081486 8.234135 8.545233 7.775788 6.546569 45 H 5.411430 6.506050 6.802113 6.089293 4.906399 46 H 6.455896 7.444816 7.324638 6.170895 4.939763 47 H 6.780477 7.938245 8.093219 7.130913 5.817622 48 H 7.837394 8.942063 8.944579 7.837194 6.554266 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628039 6.451507 7.214087 7.222848 33 H 3.154583 3.663403 4.068298 4.068387 3.605790 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092298 36 H 7.308897 8.320943 9.602675 10.028795 9.212816 37 H 8.334125 9.147342 10.513013 11.153249 10.504689 38 H 10.051031 10.637744 12.021080 12.844284 12.372093 39 H 8.156044 8.202210 9.488764 10.616711 10.588986 40 H 5.909367 6.146842 7.486506 8.491047 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982126 4.913688 4.968193 4.034060 45 H 3.460707 4.489026 5.708187 6.127788 5.421315 46 H 3.319659 3.649664 4.729942 5.436244 5.220050 47 H 4.008903 4.725184 5.635940 5.959916 5.408474 48 H 2.672599 3.194829 3.928988 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996804 4.958498 0.000000 35 H 2.825994 7.126517 4.790433 3.490808 0.000000 36 H 7.857972 8.771437 8.579785 5.241500 5.210259 37 H 9.129043 8.364933 9.264297 5.641458 6.806737 38 H 11.025365 9.094125 10.880913 7.025230 8.932643 39 H 9.443123 7.358076 9.480527 5.016882 8.082114 40 H 7.133608 6.456053 7.577552 2.763011 5.631865 41 H 3.363282 5.287716 4.219922 3.180649 4.520110 42 H 3.383830 7.994873 4.832784 6.932983 6.050647 43 H 2.132291 8.009846 4.112012 6.554897 4.560612 44 H 2.795305 5.157570 2.687342 3.642214 2.566842 45 H 4.096930 4.596039 3.788581 2.556635 3.026868 46 H 4.243611 7.405495 6.247128 2.661308 3.059937 47 H 4.431357 8.590077 6.841755 3.892253 2.515893 48 H 3.072645 7.889569 5.747163 3.761485 2.474080 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282192 4.950988 4.296781 0.000000 40 H 4.743697 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821449 10.108607 7.363617 5.465907 42 H 11.090125 12.235553 13.915614 11.593425 9.509796 43 H 9.718459 11.143417 13.114943 11.547313 9.242506 44 H 6.059210 7.091796 9.038693 8.290319 6.108962 45 H 4.860848 5.513443 7.322388 6.659508 4.598442 46 H 5.801913 6.886812 8.469233 6.397713 4.060271 47 H 5.352707 6.962119 8.866994 7.550206 5.159896 48 H 6.692481 8.111259 9.929689 8.104817 5.718812 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967128 4.508141 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490955 6.390447 6.053688 4.763554 4.408176 47 H 4.893989 6.873571 5.987123 4.914530 4.827106 48 H 3.557197 5.135109 4.549722 4.420178 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778976566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000017 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000026 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2749 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000186 -0.000000095 2 9 0.000000254 0.000000702 0.000000382 3 9 0.000000084 0.000000635 0.000000122 4 8 0.000000036 0.000000143 -0.000000018 5 7 0.000000301 -0.000000078 0.000000563 6 7 0.000000204 -0.000000179 0.000000413 7 7 0.000000584 -0.000000121 0.000000708 8 7 -0.000000123 0.000000096 -0.000000146 9 7 -0.000000481 -0.000001467 -0.000000697 10 6 0.000000394 -0.000000345 0.000000474 11 6 0.000000462 -0.000000119 0.000000470 12 6 0.000000241 0.000000154 0.000000239 13 6 0.000000033 0.000000256 0.000000072 14 6 0.000000016 0.000000351 0.000000018 15 6 -0.000000204 0.000000531 -0.000000219 16 6 -0.000000075 0.000000130 -0.000000083 17 6 -0.000000164 -0.000000241 -0.000000232 18 6 -0.000000155 -0.000000177 -0.000000226 19 6 -0.000000444 -0.000001239 -0.000000638 20 6 -0.000000235 -0.000000506 -0.000000343 21 6 -0.000000174 -0.000000573 -0.000000335 22 6 -0.000000282 -0.000000962 -0.000000430 23 6 -0.000000377 -0.000000981 -0.000000548 24 6 -0.000000361 -0.000000797 -0.000000501 25 6 -0.000000351 -0.000000673 -0.000000421 26 6 0.000000075 0.000000455 0.000000174 27 6 0.000000070 0.000000455 0.000000126 28 6 0.000000113 0.000000664 0.000000186 29 6 0.000000215 0.000000861 0.000000317 30 6 0.000000256 0.000000883 0.000000393 31 6 0.000000227 0.000000691 0.000000301 32 1 0.000000402 -0.000000552 0.000000505 33 1 0.000000465 0.000000269 0.000000622 34 1 -0.000000072 -0.000000085 -0.000000106 35 1 0.000000067 0.000000547 0.000000101 36 1 -0.000000174 -0.000000199 -0.000000223 37 1 -0.000000186 -0.000000628 -0.000000269 38 1 -0.000000292 -0.000001080 -0.000000445 39 1 -0.000000418 -0.000000852 -0.000000577 40 1 -0.000000295 -0.000000398 -0.000000413 41 1 0.000000005 0.000000293 0.000000016 42 1 0.000000248 0.000001019 0.000000373 43 1 0.000000335 0.000001045 0.000000490 44 1 0.000000333 0.000000313 0.000000484 45 1 0.000000187 -0.000000125 0.000000217 46 1 -0.000000246 0.000000406 -0.000000343 47 1 -0.000000241 0.000000599 -0.000000287 48 1 -0.000000173 0.000000694 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001467 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000028 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -9.05D-11 DEPred=-2.42D-11 R= 3.75D+00 Trust test= 3.75D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.41333569D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 0.00000 0.00000 -0.00000 -0.00000 2.14053 A41 2.15916 -0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09016 A71 2.10119 -0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85314 0.00000 0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 0.00000 0.00000 0.00000 0.00000 -2.95110 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.813957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927014 6.670891 2 9 0 -1.997763 10.815087 2.821741 3 9 0 2.359745 9.388043 -0.061911 4 8 0 1.085624 8.421248 4.461237 5 7 0 1.126769 11.192986 5.092111 6 7 0 2.133654 10.914663 5.950909 7 7 0 2.715842 12.606078 4.574914 8 7 0 -0.490482 7.381939 6.489619 9 7 0 3.766031 4.254067 11.994200 10 6 0 3.058695 11.785222 5.601539 11 6 0 1.495608 12.200610 4.282493 12 6 0 -0.102818 10.428004 5.112367 13 6 0 -0.055578 9.191733 4.175585 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363215 7.113830 3.443057 16 6 0 -1.475575 7.878475 5.801367 17 6 0 -2.192672 7.231310 8.033136 18 6 0 -0.873233 7.015049 7.765430 19 6 0 2.984005 4.723199 11.281805 20 6 0 0.122017 6.432876 8.683169 21 6 0 -0.114137 6.374134 10.060771 22 6 0 0.817851 5.812398 10.915236 23 6 0 2.013701 5.303864 10.399536 24 6 0 2.264833 5.364883 9.026413 25 6 0 1.323773 5.925790 8.179829 26 6 0 0.065310 9.651163 2.725979 27 6 0 1.174697 9.300940 1.960740 28 6 0 1.276528 9.742010 0.653131 29 6 0 0.310459 10.530600 0.055136 30 6 0 -0.801527 10.887477 0.807231 31 6 0 -0.900511 10.445489 2.113001 32 1 0 4.012317 11.835291 6.108043 33 1 0 0.851254 12.602820 3.514188 34 1 0 0.925569 7.985658 5.320496 35 1 0 -2.207851 8.969391 4.137413 36 1 0 -2.742829 7.006202 8.933922 37 1 0 -1.027311 6.785531 10.475285 38 1 0 0.628425 5.772826 11.981488 39 1 0 3.192708 4.971056 8.628288 40 1 0 1.513355 5.968201 7.114574 41 1 0 1.952443 8.686517 2.392895 42 1 0 0.429440 10.854606 -0.971502 43 1 0 -1.592432 11.502714 0.395390 44 1 0 -0.928571 11.082717 4.834558 45 1 0 -0.245225 10.104498 6.142783 46 1 0 -0.478088 6.499649 3.616351 47 1 0 -2.251510 6.506133 3.627332 48 1 0 -1.372646 7.422600 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797597 0.000000 5 N 5.476896 3.880733 5.598392 2.842926 0.000000 6 N 5.963108 5.183649 6.207712 3.087817 1.352337 7 N 7.660949 5.338477 5.655324 4.492587 2.188486 8 N 2.551573 5.245163 7.420970 2.771030 4.369509 9 N 9.342945 12.665004 13.178967 9.016403 10.136723 10 C 7.242481 5.851171 6.189480 4.063203 2.083890 11 C 6.630861 4.032011 5.247010 3.805734 1.344183 12 C 4.116104 2.997936 5.823992 2.421453 1.448272 13 C 4.044524 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875204 2.438242 3.848549 15 C 3.699060 3.806309 5.596184 2.956830 5.055582 16 C 1.735330 4.215988 7.167043 2.941138 4.273315 17 C 1.718774 6.327724 9.534452 4.992158 5.946696 18 C 2.540405 6.336002 8.794913 4.090502 5.348065 19 C 8.188603 11.554298 12.281301 7.987463 9.144385 20 C 3.985330 7.619290 9.498255 4.765173 6.046807 21 C 4.700655 8.699062 10.847692 6.081520 7.031982 22 C 6.073185 9.922664 11.647336 6.966485 7.934416 23 C 6.759168 10.192566 11.235752 6.770731 7.977291 24 C 6.291673 9.293676 9.939440 5.618962 7.123251 25 C 4.977410 7.977903 8.999262 4.484635 6.108697 26 C 5.271429 2.370688 3.620220 2.358993 3.017034 27 C 6.426982 3.619180 2.345856 2.652221 3.658910 28 C 7.589227 4.071283 1.345338 4.035161 4.672505 29 C 7.832709 3.614266 2.349193 4.946106 5.145506 30 C 6.919364 2.344028 3.605184 4.795350 4.708700 31 C 5.605983 1.357526 4.059273 3.681915 3.680178 32 H 8.027189 6.925435 6.840200 4.788861 3.125869 33 H 6.817629 3.434002 5.039724 4.293876 2.133865 34 H 4.129598 4.774444 5.744027 0.976566 3.221738 35 H 2.845342 2.276341 6.218723 3.354444 4.120135 36 H 2.454349 7.240269 10.612937 6.055107 6.874770 37 H 4.424471 8.703783 11.370036 6.580945 7.283151 38 H 6.770439 10.780642 12.692940 7.986072 8.780091 39 H 7.115398 9.737026 9.783821 5.805854 7.448830 40 H 4.918647 7.365370 7.994600 3.638763 5.615887 41 H 6.570626 4.507643 2.585363 2.258270 3.774903 42 H 8.864411 4.503506 2.589255 5.988862 6.112951 43 H 7.354138 2.554271 4.505625 5.761816 5.435915 44 H 4.186265 2.294827 6.136803 3.358537 2.074347 45 H 3.532775 3.821734 6.767377 2.726186 2.042324 46 H 4.196418 4.643687 5.470441 2.617550 5.175022 47 H 3.436254 4.390951 6.571118 3.936944 5.960280 48 H 4.593229 3.475717 4.882343 3.362098 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433558 6.421700 0.000000 9 N 9.140545 11.220730 7.629017 0.000000 10 C 1.317434 1.358422 5.724879 9.903774 0.000000 11 C 2.200994 1.318668 5.659995 11.303662 2.087024 12 C 2.437580 3.602458 3.365355 10.022231 3.475125 13 C 3.303483 4.415652 2.969721 10.005797 4.296304 14 C 4.612444 5.899010 2.477097 10.046992 5.730592 15 C 5.741406 6.934305 3.180422 10.373498 6.784853 16 C 4.718828 6.436023 1.300248 8.886053 5.988506 17 C 6.051434 8.058594 2.302734 7.749849 7.363941 18 C 5.247937 7.370241 1.381593 6.857718 6.549582 19 C 8.214363 10.353457 6.488914 1.157220 9.063286 20 C 5.621240 7.855832 2.467293 5.384142 6.838722 21 C 6.523798 8.771576 3.729669 4.825820 7.696200 22 C 7.239405 9.484521 4.874555 3.504900 8.302493 23 C 7.161406 9.367046 5.086922 2.591465 8.131469 24 C 6.346336 8.512000 4.253893 3.506461 7.319886 25 C 5.523843 7.717481 2.875535 4.827910 6.632532 26 C 4.034186 4.378973 4.429816 11.345656 4.667270 27 C 4.409666 4.486978 5.192893 11.526330 4.793384 28 C 5.493290 5.065066 6.538873 12.842702 5.642480 29 C 6.183177 5.524659 7.208199 13.923976 6.315810 30 C 5.922285 5.433315 6.683942 13.784521 6.220342 31 C 4.914857 4.879259 5.358008 12.559794 5.444272 32 H 2.098004 2.150684 6.344536 9.601170 1.080948 33 H 3.229865 2.145189 6.157194 12.251865 3.146155 34 H 3.230473 5.010912 1.933010 8.156674 4.366451 35 H 5.091317 6.136745 3.316961 10.938494 6.148908 36 H 6.924920 8.953025 3.344976 7.700962 8.222012 37 H 6.892852 9.094193 4.065639 5.629525 8.089855 38 H 8.066727 10.291160 5.831108 3.485881 9.097190 39 H 6.604272 8.657413 4.894094 3.488859 7.457347 40 H 5.119216 7.208138 2.530729 5.641237 6.206052 41 H 4.202016 4.550488 4.944993 10.729436 4.595777 42 H 7.129358 6.249642 8.280942 14.926802 7.140301 43 H 6.715156 6.103037 7.438730 14.689738 6.986901 44 H 3.263695 3.958509 4.077610 10.951266 4.120687 45 H 2.520367 4.181391 2.755498 9.195478 3.746153 46 H 5.635930 6.957622 3.005705 9.656270 6.662363 47 H 6.638058 7.923498 3.472887 10.549270 7.743678 48 H 6.092846 6.951967 4.187343 11.338531 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386879 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895155 3.919049 2.562067 1.535127 0.000000 16 C 5.460381 2.976454 2.526698 1.506845 2.481719 17 C 7.236344 4.808038 4.826088 3.916754 4.665900 18 C 6.680740 4.390961 4.277089 3.673236 4.351177 19 C 10.349751 8.951828 8.927777 8.921264 9.276821 20 C 7.383728 5.363042 5.287829 4.937675 5.488933 21 C 8.362272 6.396928 6.525159 6.143797 6.775063 22 C 9.233736 7.471595 7.589840 7.341019 7.892036 23 C 9.233186 7.660980 7.624631 7.539662 7.941797 24 C 8.356054 6.823542 6.599971 6.600226 6.884433 25 C 7.388648 5.631555 5.348173 5.240419 5.573899 26 C 3.311823 2.515273 1.525467 2.537207 2.998823 27 C 3.728486 3.582607 2.535950 3.621159 3.663566 28 C 4.389189 4.717836 3.805916 4.764108 4.653951 29 C 4.697239 5.075126 4.347948 5.118543 5.094459 30 C 4.367905 4.385602 3.844191 4.417132 4.637185 31 C 3.678115 3.103678 2.557357 3.122478 3.617056 32 H 3.130481 4.461632 5.222122 6.633789 7.634834 33 H 1.080397 2.862561 3.591004 4.876491 5.919285 34 H 4.378151 2.658185 1.930825 2.489937 3.085999 35 H 4.917055 2.740301 2.164063 1.091867 2.153751 36 H 8.159780 5.769113 5.885544 4.952577 5.662553 37 H 8.604584 6.548525 6.813243 6.306121 7.047896 38 H 10.066922 8.330079 8.549204 8.270335 8.869596 39 H 8.604215 7.280142 6.942048 7.076634 7.227347 40 H 6.845722 5.148853 4.635770 4.618399 4.802828 41 H 4.015984 3.827846 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168617 6.057669 43 H 5.013245 5.061998 4.689609 5.088483 5.348188 44 H 2.726006 1.089814 2.184533 2.816719 4.228150 45 H 3.299221 1.089354 2.176918 2.735600 4.181209 46 H 6.069611 4.220292 2.781829 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883315 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452132 2.418947 23 C 6.320349 5.196968 4.266269 1.434246 2.792678 24 C 5.541634 4.933508 3.763055 2.452704 2.418696 25 C 4.160097 3.753837 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295910 6.771166 27 C 4.878296 7.245450 6.566105 10.540947 7.384103 28 C 6.127901 8.532493 7.914707 11.877400 8.761551 29 C 6.575930 8.988852 8.556217 12.919436 9.553522 30 C 5.869398 8.216845 7.963502 12.729700 9.095427 31 C 4.530377 6.859200 6.612006 11.484817 7.766192 32 H 6.772547 7.962695 7.060472 8.854778 7.138053 33 H 5.741494 7.651111 7.229806 11.268225 8.081977 34 H 2.451166 4.201296 3.186765 7.100563 3.790039 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597066 2.932392 37 H 4.820889 2.742422 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644701 2.672084 3.401621 39 H 6.183642 5.870714 4.631879 2.673226 3.401334 40 H 3.782507 4.021671 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296219 9.786967 6.927980 42 H 7.639254 10.054216 9.631881 13.937844 10.623506 43 H 6.509482 8.771564 8.658745 13.616887 9.865590 44 H 3.391327 5.163544 5.013880 9.865024 6.126708 45 H 2.566224 3.952366 3.545712 8.111464 4.479870 46 H 2.769555 4.794071 4.199599 8.596571 5.102669 47 H 2.685484 4.465473 4.391184 9.443539 5.585739 48 H 3.436835 5.699227 5.407530 10.257513 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035564 9.075592 9.032093 7.931303 6.723586 27 C 8.708490 9.616666 9.375171 8.161169 7.077495 28 C 10.088619 10.998320 10.734662 9.499886 8.439014 29 C 10.842934 11.851609 11.714367 10.535085 9.393706 30 C 10.318468 11.425874 11.450527 10.366126 9.137311 31 C 8.964450 10.094437 10.178192 9.144793 7.885526 32 H 7.904171 8.342000 8.066655 7.310045 6.814893 33 H 9.087698 10.044225 10.101190 9.207092 8.159302 34 H 5.113532 6.002981 5.845742 4.732432 3.546465 35 H 6.797438 8.066000 8.394746 7.543189 6.170656 36 H 2.929048 4.246083 5.260281 5.270594 4.274716 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271288 9.065217 8.692088 7.425255 6.442472 42 H 11.919780 12.917789 12.752299 11.552664 10.432638 43 H 11.041163 12.200669 12.309056 11.271469 10.010186 44 H 7.081480 8.234130 8.545237 7.775802 6.546586 45 H 5.411417 6.506041 6.802116 6.089307 4.906416 46 H 6.455909 7.444830 7.324651 6.170906 4.939772 47 H 6.780481 7.938249 8.093220 7.130911 5.817618 48 H 7.837400 8.942071 8.944588 7.837204 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638052 5.628067 6.451545 7.214128 7.222884 33 H 3.154562 3.663363 4.068260 4.068365 3.605788 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092299 36 H 7.308900 8.320944 9.602676 10.028798 9.212820 37 H 8.334111 9.147328 10.512999 11.153236 10.504676 38 H 10.051022 10.637735 12.021070 12.844274 12.372083 39 H 8.156057 8.202223 9.488776 10.616724 10.588999 40 H 5.909383 6.146857 7.486519 8.491060 8.327097 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735554 3.982122 4.913685 4.968189 4.034058 45 H 3.460707 4.489028 5.708188 6.127788 5.421314 46 H 3.319651 3.649655 4.729932 5.436232 5.220039 47 H 4.008903 4.725185 5.635941 5.959916 5.408475 48 H 2.672601 3.194834 3.928991 4.239609 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482884 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996790 4.958472 0.000000 35 H 2.825995 7.126517 4.790442 3.490807 0.000000 36 H 7.857977 8.771413 8.579807 5.241501 5.210260 37 H 9.129029 8.364851 9.264271 5.641445 6.806727 38 H 11.025356 9.094040 10.880884 7.025222 8.932637 39 H 9.443136 7.358065 9.480519 5.016895 8.082121 40 H 7.133624 6.456057 7.577554 2.763032 5.631873 41 H 3.363282 5.287739 4.219875 3.180648 4.520111 42 H 3.383830 7.994918 4.832763 6.932983 6.050649 43 H 2.132291 8.009882 4.112024 6.554897 4.560614 44 H 2.795304 5.157568 2.687354 3.642217 2.566848 45 H 4.096928 4.596033 3.788587 2.556638 3.026859 46 H 4.243602 7.405494 6.247102 2.661313 3.059937 47 H 4.431357 8.590074 6.841750 3.892253 2.515895 48 H 3.072640 7.889584 5.747150 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708952 2.456763 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821435 10.108597 7.363630 5.465922 42 H 11.090128 12.235540 13.915604 11.593437 9.509809 43 H 9.718465 11.143404 13.114934 11.547325 9.242520 44 H 6.059231 7.091780 9.038682 8.290339 6.108989 45 H 4.860856 5.513418 7.322371 6.659530 4.598471 46 H 5.801914 6.886824 8.469248 6.397722 4.060276 47 H 5.352696 6.962125 8.867000 7.550201 5.159887 48 H 6.692476 8.111262 9.929696 8.104829 5.718820 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967124 4.508140 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490948 6.390435 6.053677 4.763557 4.408177 47 H 4.893989 6.873572 5.987124 4.914538 4.827101 48 H 3.557206 5.135108 4.549714 4.420181 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779210129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000024 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3110 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000237 -0.000000010 2 9 0.000000368 0.000000672 0.000000355 3 9 0.000000169 0.000000614 0.000000043 4 8 0.000000035 -0.000000068 0.000000042 5 7 0.000000238 0.000000306 0.000000139 6 7 0.000000546 -0.000000384 0.000000558 7 7 0.000000263 -0.000000095 0.000000529 8 7 -0.000000225 -0.000000083 -0.000000239 9 7 -0.000000510 -0.000001403 -0.000000765 10 6 0.000000367 -0.000000555 0.000000541 11 6 0.000000487 0.000000045 0.000000734 12 6 0.000000180 -0.000000228 0.000000219 13 6 0.000000027 0.000000510 0.000000059 14 6 -0.000000016 0.000000286 0.000000035 15 6 -0.000000163 0.000000631 -0.000000169 16 6 0.000000084 0.000000147 -0.000000115 17 6 -0.000000243 -0.000000046 -0.000000242 18 6 -0.000000151 -0.000000258 -0.000000211 19 6 -0.000000465 -0.000001285 -0.000000616 20 6 -0.000000250 -0.000000513 -0.000000274 21 6 -0.000000247 -0.000000710 -0.000000382 22 6 -0.000000153 -0.000001015 -0.000000532 23 6 -0.000000401 -0.000000961 -0.000000473 24 6 -0.000000413 -0.000000769 -0.000000429 25 6 -0.000000227 -0.000000582 -0.000000422 26 6 0.000000044 0.000000492 0.000000214 27 6 0.000000205 0.000000423 0.000000012 28 6 -0.000000058 0.000000656 0.000000442 29 6 0.000000245 0.000000919 0.000000216 30 6 0.000000348 0.000000865 0.000000336 31 6 0.000000105 0.000000700 0.000000479 32 1 0.000000437 -0.000000520 0.000000498 33 1 0.000000512 0.000000254 0.000000718 34 1 -0.000000035 -0.000000053 -0.000000090 35 1 -0.000000006 0.000000565 0.000000056 36 1 -0.000000120 -0.000000171 -0.000000220 37 1 -0.000000208 -0.000000642 -0.000000259 38 1 -0.000000317 -0.000001094 -0.000000449 39 1 -0.000000398 -0.000000828 -0.000000589 40 1 -0.000000289 -0.000000366 -0.000000442 41 1 -0.000000023 0.000000317 -0.000000011 42 1 0.000000227 0.000001021 0.000000395 43 1 0.000000312 0.000001053 0.000000489 44 1 0.000000284 0.000000288 0.000000340 45 1 0.000000188 -0.000000005 0.000000316 46 1 -0.000000256 0.000000388 -0.000000325 47 1 -0.000000274 0.000000568 -0.000000317 48 1 -0.000000145 0.000000677 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000053 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.27D-11 DEPred=-1.81D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.16237550D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.649632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927021 6.670892 2 9 0 -1.997754 10.815094 2.821750 3 9 0 2.359740 9.388040 -0.061916 4 8 0 1.085625 8.421236 4.461233 5 7 0 1.126774 11.192983 5.092106 6 7 0 2.133677 10.914649 5.950880 7 7 0 2.715831 12.606090 4.574903 8 7 0 -0.490484 7.381935 6.489619 9 7 0 3.766030 4.254078 11.994208 10 6 0 3.058708 11.785217 5.601507 11 6 0 1.495593 12.200622 4.282499 12 6 0 -0.102809 10.427995 5.112371 13 6 0 -0.055574 9.191727 4.175585 14 6 0 -1.349482 8.336414 4.371342 15 6 0 -1.363217 7.113828 3.443058 16 6 0 -1.475574 7.878473 5.801367 17 6 0 -2.192675 7.231315 8.033137 18 6 0 -0.873236 7.015048 7.765431 19 6 0 2.984002 4.723206 11.281811 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114153 6.374111 10.060770 22 6 0 0.817836 5.812377 10.915237 23 6 0 2.013697 5.303867 10.399541 24 6 0 2.264841 5.364907 9.026421 25 6 0 1.323780 5.925810 8.179836 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174697 9.300936 1.960737 28 6 0 1.276527 9.742009 0.653130 29 6 0 0.310459 10.530605 0.055140 30 6 0 -0.801523 10.887485 0.807238 31 6 0 -0.900506 10.445493 2.113007 32 1 0 4.012340 11.835282 6.107992 33 1 0 0.851223 12.602844 3.514215 34 1 0 0.925571 7.985648 5.320492 35 1 0 -2.207848 8.969391 4.137413 36 1 0 -2.742832 7.006213 8.933924 37 1 0 -1.027336 6.785490 10.475282 38 1 0 0.628400 5.772790 11.981486 39 1 0 3.192725 4.971098 8.628300 40 1 0 1.513371 5.968237 7.114583 41 1 0 1.952441 8.686508 2.392888 42 1 0 0.429439 10.854614 -0.971498 43 1 0 -1.592427 11.502725 0.395401 44 1 0 -0.928566 11.082706 4.834569 45 1 0 -0.245208 10.104487 6.142787 46 1 0 -0.478092 6.499643 3.616352 47 1 0 -2.251515 6.506134 3.627331 48 1 0 -1.372645 7.422597 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476895 3.880721 5.598389 2.842934 0.000000 6 N 5.963120 5.183637 6.207685 3.087810 1.352338 7 N 7.660947 5.338455 5.655328 4.492605 2.188486 8 N 2.551573 5.245161 7.420974 2.771033 4.369515 9 N 9.342946 12.664996 13.178973 9.016401 10.136720 10 C 7.242489 5.851153 6.189457 4.063207 2.083890 11 C 6.630852 4.031991 5.247029 3.805756 1.344183 12 C 4.116099 2.997933 5.823993 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699061 3.806314 5.596185 2.956827 5.055583 16 C 1.735330 4.215985 7.167044 2.941139 4.273318 17 C 1.718774 6.327718 9.534454 4.992160 5.946698 18 C 2.540405 6.335998 8.794918 4.090505 5.348070 19 C 8.188604 11.554290 12.281308 7.987462 9.144384 20 C 3.985330 7.619285 9.498261 4.765175 6.046812 21 C 4.700654 8.699063 10.847704 6.081530 7.032002 22 C 6.073185 9.922663 11.647348 6.966493 7.934432 23 C 6.759169 10.192560 11.235759 6.770732 7.977292 24 C 6.291675 9.293665 9.939441 5.618954 7.123237 25 C 4.977412 7.977892 8.999262 4.484627 6.108682 26 C 5.271427 2.370688 3.620220 2.358994 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672500 29 C 7.832707 3.614266 2.349193 4.946107 5.145497 30 C 6.919360 2.344028 3.605184 4.795351 4.708689 31 C 5.605979 1.357526 4.059273 3.681915 3.680168 32 H 8.027204 6.925417 6.840164 4.788860 3.125870 33 H 6.817611 3.433981 5.039772 4.293907 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221745 35 H 2.845340 2.276341 6.218720 3.354444 4.120134 36 H 2.454349 7.240261 10.612939 6.055109 6.874770 37 H 4.424469 8.703790 11.370052 6.580962 7.283184 38 H 6.770437 10.780644 12.692955 7.986084 8.780116 39 H 7.115401 9.737011 9.783818 5.805839 7.448803 40 H 4.918651 7.365354 7.994594 3.638741 5.615856 41 H 6.570627 4.507643 2.585363 2.258271 3.774907 42 H 8.864408 4.503506 2.589255 5.988863 6.112942 43 H 7.354132 2.554271 4.505625 5.761816 5.435902 44 H 4.186250 2.294824 6.136808 3.358537 2.074346 45 H 3.532776 3.821736 6.767376 2.726183 2.042325 46 H 4.196419 4.643693 5.470446 2.617547 5.175025 47 H 3.436258 4.390956 6.571118 3.936942 5.960281 48 H 4.593230 3.475726 4.882341 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421713 0.000000 9 N 9.140546 11.220745 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903787 0.000000 11 C 2.200994 1.318668 5.660003 11.303668 2.087024 12 C 2.437581 3.602458 3.365351 10.022218 3.475125 13 C 3.303476 4.415656 2.969722 10.005793 4.296300 14 C 4.612444 5.899012 2.477097 10.046991 5.730592 15 C 5.741401 6.934310 3.180422 10.373501 6.784851 16 C 4.718836 6.436028 1.300248 8.886053 5.988514 17 C 6.051451 8.058599 2.302734 7.749851 7.363957 18 C 5.247953 7.370253 1.381593 6.857718 6.549600 19 C 8.214368 10.353473 6.488913 1.157220 9.063302 20 C 5.621255 7.855848 2.467293 5.384142 6.838743 21 C 6.523835 8.771609 3.729672 4.825820 7.696242 22 C 7.239437 9.484553 4.874556 3.504900 8.302533 23 C 7.161414 9.367063 5.086922 2.591465 8.131487 24 C 6.346321 8.512000 4.253890 3.506461 7.319881 25 C 5.523829 7.717479 2.875532 4.827909 6.632526 26 C 4.034168 4.378969 4.429817 11.345653 4.667254 27 C 4.409643 4.486982 5.192896 11.526331 4.793366 28 C 5.493264 5.065063 6.538875 12.842705 5.642455 29 C 6.183152 5.524646 7.208201 13.923976 6.315782 30 C 5.922263 5.433294 6.683942 13.784518 6.220315 31 C 4.914839 4.879242 5.358008 12.559790 5.444250 32 H 2.098004 2.150684 6.344554 9.601191 1.080948 33 H 3.229866 2.145189 6.157200 12.251869 3.146155 34 H 3.230473 5.010930 1.933014 8.156672 4.366459 35 H 5.091319 6.136741 3.316961 10.938492 6.148906 36 H 6.924938 8.953027 3.344975 7.700965 8.222028 37 H 6.892907 9.094238 4.065644 5.629524 8.089914 38 H 8.066770 10.291202 5.831111 3.485881 9.097242 39 H 6.604237 8.657399 4.894090 3.488858 7.457322 40 H 5.119177 7.208119 2.530722 5.641237 6.206023 41 H 4.201996 4.550503 4.944998 10.729440 4.595765 42 H 7.129331 6.249626 8.280944 14.926803 7.140271 43 H 6.715135 6.103010 7.438729 14.689734 6.986873 44 H 3.263699 3.958505 4.077599 10.951248 4.120688 45 H 2.520374 4.181391 2.755493 9.195458 3.746158 46 H 5.635923 6.957633 3.005704 9.656272 6.662363 47 H 6.638056 7.923502 3.472888 10.549276 7.743678 48 H 6.092836 6.951968 4.187343 11.338533 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236340 4.808032 4.826087 3.916754 4.665901 18 C 6.680745 4.390956 4.277089 3.673236 4.351178 19 C 10.349758 8.951816 8.927774 8.921264 9.276823 20 C 7.383736 5.363035 5.287828 4.937675 5.488934 21 C 8.362292 6.396934 6.525166 6.143799 6.775062 22 C 9.233755 7.471597 7.589845 7.341021 7.892036 23 C 9.233194 7.660970 7.624628 7.539662 7.941799 24 C 8.356049 6.823520 6.599961 6.600224 6.884438 25 C 7.388641 5.631533 5.348163 5.240417 5.573904 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728503 3.582608 2.535950 3.621159 3.663566 28 C 4.389202 4.717836 3.805916 4.764107 4.653953 29 C 4.697241 5.075126 4.347948 5.118543 5.094462 30 C 4.367896 4.385601 3.844190 4.417132 4.637190 31 C 3.678107 3.103677 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591019 4.876494 5.919299 34 H 4.378169 2.658184 1.930825 2.489938 3.085998 35 H 4.917050 2.740301 2.164064 1.091867 2.153751 36 H 8.159773 5.769106 5.885543 4.952577 5.662555 37 H 8.604614 6.548543 6.813257 6.306126 7.047893 38 H 10.066949 8.330087 8.549213 8.270338 8.869594 39 H 8.604200 7.280112 6.942033 7.076630 7.227353 40 H 6.845702 5.148818 4.635750 4.618394 4.802836 41 H 4.016011 3.827847 2.732285 3.865170 3.817036 42 H 5.527469 6.121989 5.430737 6.168617 6.057673 43 H 5.013229 5.061996 4.689608 5.088483 5.348193 44 H 2.725998 1.089814 2.184531 2.816713 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069625 4.220291 2.781830 2.168653 1.091192 47 H 6.848157 4.712034 3.512143 2.171897 1.091935 48 H 5.883322 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716853 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434246 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384107 28 C 6.127901 8.532493 7.914709 11.877404 8.761554 29 C 6.575930 8.988850 8.556218 12.919438 9.553525 30 C 5.869397 8.216842 7.963502 12.729698 9.095427 31 C 4.530375 6.859197 6.612004 11.484814 7.766190 32 H 6.772559 7.962719 7.060496 8.854801 7.138081 33 H 5.741492 7.651098 7.229804 11.268230 8.081979 34 H 2.451169 4.201299 3.186769 7.100563 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672084 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786973 6.927986 42 H 7.639254 10.054215 9.631883 13.937846 10.623508 43 H 6.509480 8.771559 8.658743 13.616883 9.865588 44 H 3.391316 5.163528 5.013867 9.865007 6.126695 45 H 2.566223 3.952362 3.545705 8.111446 4.479859 46 H 2.769555 4.794072 4.199599 8.596574 5.102669 47 H 2.685486 4.465476 4.391186 9.443545 5.585742 48 H 3.436835 5.699228 5.407530 10.257515 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032092 7.931296 6.723579 27 C 8.708500 9.616675 9.375174 8.161166 7.077491 28 C 10.088628 10.998329 10.734666 9.499884 8.439011 29 C 10.842942 11.851616 11.714369 10.535082 9.393702 30 C 10.318473 11.425877 11.450525 10.366120 9.137304 31 C 8.964455 10.094440 10.178190 9.144784 7.885518 32 H 7.904226 8.342052 8.066681 7.310044 6.814892 33 H 9.087709 10.044236 10.101195 9.207089 8.159296 34 H 5.113542 6.002989 5.845742 4.732424 3.546455 35 H 6.797440 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271300 9.065229 8.692094 7.425254 6.442471 42 H 11.919788 12.917797 12.752302 11.552661 10.432635 43 H 11.041166 12.200671 12.309053 11.271462 10.010178 44 H 7.081477 8.234125 8.545221 7.775777 6.546560 45 H 5.411421 6.506039 6.802100 6.089279 4.906387 46 H 6.455907 7.444829 7.324653 6.170912 4.939778 47 H 6.780478 7.938248 8.093226 7.130921 5.817629 48 H 7.837399 8.942070 8.944590 7.837208 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638032 5.628041 6.451510 7.214092 7.222852 33 H 3.154585 3.663404 4.068300 4.068390 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092297 36 H 7.308898 8.320944 9.602675 10.028795 9.212816 37 H 8.334124 9.147343 10.513014 11.153248 10.504686 38 H 10.051031 10.637747 12.021083 12.844284 12.372090 39 H 8.156045 8.202214 9.488769 10.616715 10.588988 40 H 5.909368 6.146845 7.486510 8.491050 8.327084 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982126 4.913688 4.968193 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319655 3.649659 4.729938 5.436240 5.220046 47 H 4.008904 4.725185 5.635941 5.959919 5.408478 48 H 2.672602 3.194833 3.928991 4.239613 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482860 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996797 4.958495 0.000000 35 H 2.825994 7.126517 4.790435 3.490808 0.000000 36 H 7.857972 8.771439 8.579788 5.241504 5.210259 37 H 9.129039 8.364924 9.264289 5.641461 6.806733 38 H 11.025362 9.094108 10.880900 7.025233 8.932639 39 H 9.443123 7.358039 9.480509 5.016880 8.082116 40 H 7.133610 6.456027 7.577539 2.763008 5.631868 41 H 3.363282 5.287718 4.219922 3.180649 4.520110 42 H 3.383830 7.994878 4.832787 6.932983 6.050646 43 H 2.132291 8.009850 4.112017 6.554897 4.560612 44 H 2.795305 5.157570 2.687342 3.642213 2.566843 45 H 4.096929 4.596039 3.788581 2.556633 3.026866 46 H 4.243608 7.405490 6.247125 2.661310 3.059937 47 H 4.431360 8.590074 6.841758 3.892253 2.515895 48 H 3.072647 7.889572 5.747167 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821453 10.108613 7.363622 5.465911 42 H 11.090126 12.235552 13.915615 11.593431 9.509800 43 H 9.718458 11.143412 13.114938 11.547314 9.242508 44 H 6.059214 7.091789 9.038683 8.290307 6.108954 45 H 4.860851 5.513436 7.322377 6.659492 4.598429 46 H 5.801916 6.886820 8.469245 6.397731 4.060288 47 H 5.352700 6.962117 8.866996 7.550216 5.159905 48 H 6.692478 8.111261 9.929695 8.104833 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967128 4.508141 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490950 6.390443 6.053685 4.763553 4.408174 47 H 4.893988 6.873574 5.987128 4.914532 4.827103 48 H 3.557201 5.135111 4.549723 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780856265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000014 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1111 588. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000186 -0.000000144 2 9 0.000000182 0.000000726 0.000000402 3 9 0.000000023 0.000000661 0.000000176 4 8 -0.000000070 0.000000122 -0.000000036 5 7 0.000000430 -0.000000354 0.000000726 6 7 -0.000000001 -0.000000088 0.000000183 7 7 0.000000805 -0.000000125 0.000000625 8 7 -0.000000127 -0.000000027 -0.000000161 9 7 -0.000000358 -0.000001569 -0.000000585 10 6 0.000000346 -0.000000292 0.000000577 11 6 0.000000319 -0.000000089 0.000000531 12 6 0.000000341 0.000000368 0.000000363 13 6 0.000000091 0.000000156 0.000000124 14 6 -0.000000067 0.000000385 -0.000000030 15 6 -0.000000193 0.000000500 -0.000000244 16 6 -0.000000111 0.000000168 -0.000000086 17 6 -0.000000119 -0.000000132 -0.000000148 18 6 -0.000000151 -0.000000195 -0.000000279 19 6 -0.000000746 -0.000001029 -0.000000926 20 6 -0.000000210 -0.000000475 -0.000000400 21 6 -0.000000227 -0.000000672 -0.000000249 22 6 -0.000000163 -0.000000937 -0.000000432 23 6 -0.000000234 -0.000001079 -0.000000460 24 6 -0.000000387 -0.000000868 -0.000000380 25 6 -0.000000279 -0.000000584 -0.000000415 26 6 0.000000142 0.000000453 0.000000176 27 6 -0.000000016 0.000000490 0.000000203 28 6 0.000000243 0.000000645 0.000000045 29 6 0.000000173 0.000000858 0.000000374 30 6 0.000000198 0.000000891 0.000000430 31 6 0.000000342 0.000000634 0.000000212 32 1 0.000000386 -0.000000532 0.000000526 33 1 0.000000457 0.000000257 0.000000543 34 1 -0.000000072 -0.000000031 -0.000000107 35 1 0.000000079 0.000000498 0.000000094 36 1 -0.000000194 -0.000000208 -0.000000214 37 1 -0.000000173 -0.000000602 -0.000000279 38 1 -0.000000294 -0.000001042 -0.000000472 39 1 -0.000000471 -0.000000879 -0.000000598 40 1 -0.000000335 -0.000000456 -0.000000414 41 1 0.000000022 0.000000295 0.000000033 42 1 0.000000259 0.000001019 0.000000359 43 1 0.000000340 0.000001036 0.000000487 44 1 0.000000320 0.000000231 0.000000466 45 1 0.000000193 -0.000000046 0.000000185 46 1 -0.000000253 0.000000400 -0.000000315 47 1 -0.000000236 0.000000623 -0.000000310 48 1 -0.000000155 0.000000709 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000080 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.64D-11 DEPred=-1.65D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.51655909D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.592377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927022 6.670895 2 9 0 -1.997769 10.815080 2.821731 3 9 0 2.359752 9.388046 -0.061905 4 8 0 1.085623 8.421257 4.461241 5 7 0 1.126761 11.192991 5.092115 6 7 0 2.133633 10.914677 5.950932 7 7 0 2.715845 12.606072 4.574923 8 7 0 -0.490482 7.381940 6.489618 9 7 0 3.766035 4.254055 11.994188 10 6 0 3.058680 11.785229 5.601565 11 6 0 1.495615 12.200603 4.282490 12 6 0 -0.102827 10.428011 5.112363 13 6 0 -0.055581 9.191737 4.175585 14 6 0 -1.349484 8.336417 4.371341 15 6 0 -1.363211 7.113830 3.443059 16 6 0 -1.475574 7.878477 5.801368 17 6 0 -2.192669 7.231318 8.033140 18 6 0 -0.873230 7.015053 7.765430 19 6 0 2.984008 4.723190 11.281795 20 6 0 0.122020 6.432877 8.683167 21 6 0 -0.114124 6.374149 10.060772 22 6 0 0.817864 5.812410 10.915234 23 6 0 2.013704 5.303858 10.399529 24 6 0 2.264826 5.364862 9.026404 25 6 0 1.323766 5.925772 8.179822 26 6 0 0.065309 9.651163 2.725978 27 6 0 1.174699 9.300943 1.960742 28 6 0 1.276532 9.742010 0.653133 29 6 0 0.310461 10.530595 0.055134 30 6 0 -0.801529 10.887469 0.807224 31 6 0 -0.900513 10.445484 2.112995 32 1 0 4.012295 11.835303 6.108083 33 1 0 0.851274 12.602804 3.514170 34 1 0 0.925567 7.985667 5.320500 35 1 0 -2.207853 8.969389 4.137412 36 1 0 -2.742824 7.006212 8.933927 37 1 0 -1.027290 6.785562 10.475289 38 1 0 0.628446 5.772851 11.981488 39 1 0 3.192693 4.971020 8.628275 40 1 0 1.513339 5.968171 7.114566 41 1 0 1.952446 8.686524 2.392901 42 1 0 0.429444 10.854599 -0.971506 43 1 0 -1.592435 11.502701 0.395380 44 1 0 -0.928577 11.082724 4.834545 45 1 0 -0.245243 10.104509 6.142779 46 1 0 -0.478081 6.499652 3.616353 47 1 0 -2.251504 6.506129 3.627334 48 1 0 -1.372643 7.422598 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650603 4.233874 4.797597 0.000000 5 N 5.476887 3.880741 5.598394 2.842921 0.000000 6 N 5.963088 5.183657 6.207733 3.087822 1.352337 7 N 7.660940 5.338492 5.655323 4.492574 2.188486 8 N 2.551573 5.245165 7.420967 2.771028 4.369508 9 N 9.342945 12.665009 13.178956 9.016400 10.136726 10 C 7.242463 5.851184 6.189498 4.063201 2.083890 11 C 6.630857 4.032025 5.246997 3.805719 1.344183 12 C 4.116099 2.997936 5.823991 2.421453 1.448272 13 C 4.044521 2.870585 4.881464 1.406266 2.498595 14 C 2.846560 2.994217 5.875205 2.438242 3.848548 15 C 3.699065 3.806306 5.596185 2.956831 5.055582 16 C 1.735330 4.215988 7.167042 2.941136 4.273312 17 C 1.718775 6.327726 9.534451 4.992154 5.946688 18 C 2.540405 6.336005 8.794910 4.090499 5.348060 19 C 8.188602 11.554302 12.281291 7.987460 9.144388 20 C 3.985330 7.619294 9.498250 4.765170 6.046805 21 C 4.700656 8.699063 10.847683 6.081512 7.031969 22 C 6.073186 9.922665 11.647325 6.966477 7.934405 23 C 6.759168 10.192571 11.235744 6.770729 7.977293 24 C 6.291672 9.293684 9.939436 5.618966 7.123266 25 C 4.977409 7.977911 8.999260 4.484641 6.108711 26 C 5.271429 2.370688 3.620220 2.358993 3.017038 27 C 6.426981 3.619180 2.345856 2.652221 3.658912 28 C 7.589228 4.071283 1.345338 4.035161 4.672509 29 C 7.832710 3.614266 2.349193 4.946106 5.145512 30 C 6.919365 2.344028 3.605184 4.795350 4.708708 31 C 5.605983 1.357526 4.059273 3.681914 3.680186 32 H 8.027167 6.925448 6.840228 4.788863 3.125869 33 H 6.817632 3.434018 5.039691 4.293856 2.133864 34 H 4.129593 4.774444 5.744026 0.976566 3.221734 35 H 2.845341 2.276340 6.218726 3.354444 4.120136 36 H 2.454349 7.240271 10.612936 6.055103 6.874760 37 H 4.424473 8.703780 11.370023 6.580932 7.283127 38 H 6.770440 10.780641 12.692926 7.986061 8.780074 39 H 7.115397 9.737037 9.783820 5.805864 7.448854 40 H 4.918645 7.365381 7.994604 3.638777 5.615914 41 H 6.570624 4.507643 2.585363 2.258269 3.774902 42 H 8.864413 4.503506 2.589255 5.988862 6.112958 43 H 7.354139 2.554271 4.505625 5.761816 5.435924 44 H 4.186268 2.294826 6.136796 3.358536 2.074348 45 H 3.532762 3.821729 6.767379 2.726190 2.042323 46 H 4.196424 4.643683 5.470439 2.617551 5.175019 47 H 3.436262 4.390949 6.571119 3.936944 5.960279 48 H 4.593233 3.475711 4.882346 3.362101 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433552 6.421693 0.000000 9 N 9.140545 11.220721 7.629016 0.000000 10 C 1.317434 1.358423 5.724871 9.903766 0.000000 11 C 2.200994 1.318668 5.659992 11.303660 2.087024 12 C 2.437580 3.602458 3.365362 10.022243 3.475125 13 C 3.303488 4.415649 2.969722 10.005798 4.296306 14 C 4.612443 5.899009 2.477097 10.046990 5.730591 15 C 5.741409 6.934302 3.180419 10.373490 6.784854 16 C 4.718819 6.436017 1.300248 8.886052 5.988497 17 C 6.051413 8.058582 2.302734 7.749848 7.363921 18 C 5.247923 7.370230 1.381593 6.857717 6.549566 19 C 8.214362 10.353447 6.488913 1.157220 9.063277 20 C 5.621230 7.855822 2.467293 5.384141 6.838708 21 C 6.523770 8.771552 3.729668 4.825820 7.696168 22 C 7.239383 9.484499 4.874553 3.504900 8.302464 23 C 7.161402 9.367036 5.086922 2.591465 8.131458 24 C 6.346352 8.512005 4.253893 3.506460 7.319894 25 C 5.523858 7.717486 2.875536 4.827909 6.632540 26 C 4.034199 4.378976 4.429816 11.345654 4.667281 27 C 4.409683 4.486976 5.192891 11.526324 4.793397 28 C 5.493309 5.065068 6.538871 12.842695 5.642498 29 C 6.183196 5.524670 7.208199 13.923971 6.315831 30 C 5.922300 5.433330 6.683942 13.784520 6.220361 31 C 4.914870 4.879271 5.358009 12.559795 5.444287 32 H 2.098004 2.150684 6.344526 9.601157 1.080948 33 H 3.229865 2.145189 6.157193 12.251864 3.146155 34 H 3.230475 5.010901 1.933007 8.156672 4.366446 35 H 5.091316 6.136749 3.316961 10.938494 6.148908 36 H 6.924896 8.953011 3.344976 7.700962 8.221988 37 H 6.892810 9.094158 4.065637 5.629525 8.089809 38 H 8.066695 10.291129 5.831106 3.485881 9.097151 39 H 6.604304 8.657428 4.894095 3.488858 7.457371 40 H 5.119250 7.208157 2.530731 5.641237 6.206079 41 H 4.202033 4.550479 4.944990 10.729427 4.595787 42 H 7.129377 6.249653 8.280941 14.926796 7.140323 43 H 6.715170 6.103056 7.438731 14.689739 6.986921 44 H 3.263693 3.958511 4.077622 10.951283 4.120687 45 H 2.520362 4.181391 2.755508 9.195497 3.746151 46 H 5.635934 6.957614 3.005701 9.656259 6.662363 47 H 6.638058 7.923496 3.472883 10.549258 7.743677 48 H 6.092854 6.951967 4.187341 11.338523 6.995848 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386874 1.551825 0.000000 14 C 4.799419 2.545198 1.563355 0.000000 15 C 5.895150 3.919049 2.562067 1.535127 0.000000 16 C 5.460378 2.976455 2.526698 1.506845 2.481720 17 C 7.236339 4.808037 4.826086 3.916755 4.665902 18 C 6.680736 4.390965 4.277089 3.673235 4.351176 19 C 10.349748 8.951840 8.927778 8.921263 9.276813 20 C 7.383724 5.363049 5.287830 4.937674 5.488929 21 C 8.362258 6.396927 6.525155 6.143795 6.775062 22 C 9.233724 7.471597 7.589837 7.341018 7.892033 23 C 9.233183 7.660991 7.624632 7.539661 7.941790 24 C 8.356062 6.823561 6.599978 6.600226 6.884424 25 C 7.388656 5.631575 5.348181 5.240420 5.573890 26 C 3.311820 2.515273 1.525467 2.537207 2.998822 27 C 3.728475 3.582606 2.535950 3.621160 3.663566 28 C 4.389181 4.717835 3.805916 4.764109 4.653951 29 C 4.697239 5.075125 4.347948 5.118543 5.094457 30 C 4.367912 4.385602 3.844191 4.417132 4.637183 31 C 3.678122 3.103678 2.557357 3.122478 3.617054 32 H 3.130481 4.461632 5.222126 6.633789 7.634836 33 H 1.080397 2.862561 3.590994 4.876489 5.919277 34 H 4.378140 2.658188 1.930825 2.489937 3.085999 35 H 4.917059 2.740299 2.164063 1.091867 2.153751 36 H 8.159775 5.769111 5.885542 4.952578 5.662557 37 H 8.604562 6.548515 6.813234 6.306119 7.047898 38 H 10.066904 8.330076 8.549198 8.270333 8.869594 39 H 8.604231 7.280168 6.942059 7.076634 7.227335 40 H 6.845741 5.148882 4.635783 4.618400 4.802816 41 H 4.015967 3.827845 2.732284 3.865171 3.817038 42 H 5.527469 6.121989 5.430737 6.168617 6.057668 43 H 5.013257 5.061998 4.689609 5.088483 5.348185 44 H 2.726009 1.089814 2.184533 2.816723 4.228152 45 H 3.299223 1.089354 2.176919 2.735597 4.181208 46 H 6.069601 4.220292 2.781828 2.168653 1.091192 47 H 6.848150 4.712036 3.512142 2.171897 1.091935 48 H 5.883311 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431840 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606243 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027602 2.501118 3.716852 1.398931 22 C 5.973284 4.402622 3.771925 2.452131 2.418947 23 C 6.320349 5.196967 4.266269 1.434245 2.792678 24 C 5.541635 4.933507 3.763055 2.452703 2.418695 25 C 4.160097 3.753835 2.486975 3.718177 1.398108 26 C 3.869724 6.254604 5.764201 10.295908 6.771166 27 C 4.878295 7.245448 6.566103 10.540941 7.384100 28 C 6.127901 8.532493 7.914705 11.877394 8.761547 29 C 6.575930 8.988852 8.556216 12.919432 9.553521 30 C 5.869399 8.216846 7.963503 12.729700 9.095428 31 C 4.530377 6.859201 6.612006 11.484818 7.766193 32 H 6.772537 7.962669 7.060451 8.854763 7.138033 33 H 5.741495 7.651113 7.229806 11.268224 8.081977 34 H 2.451163 4.201291 3.186761 7.100562 3.790036 35 H 2.120158 4.265890 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597066 2.932392 37 H 4.820888 2.742426 2.723919 4.581959 2.158008 38 H 6.859625 5.067077 4.644701 2.672083 3.401621 39 H 6.183642 5.870711 4.631879 2.673226 3.401334 40 H 3.782507 4.021668 2.686131 4.591149 2.147611 41 H 4.901215 7.149258 6.296216 9.786959 6.927975 42 H 7.639254 10.054216 9.631880 13.937839 10.623504 43 H 6.509483 8.771566 8.658746 13.616888 9.865591 44 H 3.391335 5.163551 5.013891 9.865041 6.126722 45 H 2.566222 3.952361 3.545717 8.111483 4.479882 46 H 2.769556 4.794074 4.199598 8.596562 5.102664 47 H 2.685485 4.465477 4.391182 9.443528 5.585734 48 H 3.436835 5.699229 5.407529 10.257506 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035559 9.075587 9.032092 7.931307 6.723591 27 C 8.708482 9.616658 9.375166 8.161170 7.077496 28 C 10.088611 10.998312 10.734657 9.499886 8.439014 29 C 10.842929 11.851604 11.714364 10.535086 9.393708 30 C 10.318465 11.425871 11.450527 10.366130 9.137315 31 C 8.964448 10.094435 10.178194 9.144798 7.885532 32 H 7.904131 8.341962 8.066639 7.310052 6.814899 33 H 9.087691 10.044218 10.101190 9.207099 8.159309 34 H 5.113524 6.002974 5.845740 4.732437 3.546471 35 H 6.797438 8.066000 8.394746 7.543190 6.170658 36 H 2.929051 4.246085 5.260281 5.270592 4.274713 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271277 9.065207 8.692081 7.425253 6.442472 42 H 11.919775 12.917783 12.752295 11.552664 10.432639 43 H 11.041161 12.200668 12.309057 11.271474 10.010190 44 H 7.081487 8.234139 8.545254 7.775825 6.546609 45 H 5.411418 6.506047 6.802134 6.089335 4.906443 46 H 6.455908 7.444826 7.324642 6.170895 4.939761 47 H 6.780481 7.938246 8.093211 7.130896 5.817604 48 H 7.837399 8.942068 8.944582 7.837196 6.554267 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638067 5.628087 6.451570 7.214155 7.222907 33 H 3.154548 3.663335 4.068233 4.068348 3.605785 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761200 4.036022 4.987793 5.044231 4.092301 36 H 7.308899 8.320942 9.602675 10.028798 9.212821 37 H 8.334103 9.147317 10.512989 11.153227 10.504670 38 H 10.051015 10.637724 12.021060 12.844266 12.372078 39 H 8.156064 8.202227 9.488778 10.616727 10.589004 40 H 5.909393 6.146864 7.486525 8.491066 8.327104 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735550 3.982117 4.913678 4.968183 4.034053 45 H 3.460707 4.489029 5.708189 6.127787 5.421311 46 H 3.319648 3.649652 4.729929 5.436229 5.220035 47 H 4.008903 4.725185 5.635941 5.959916 5.408474 48 H 2.672600 3.194836 3.928993 4.239609 3.854500 31 32 33 34 35 31 C 0.000000 32 H 6.482901 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996787 4.958458 0.000000 35 H 2.825997 7.126517 4.790448 3.490806 0.000000 36 H 7.857978 8.771382 8.579810 5.241496 5.210260 37 H 9.129023 8.364795 9.264259 5.641432 6.806726 38 H 11.025352 9.093990 10.880873 7.025212 8.932636 39 H 9.443144 7.358091 9.480530 5.016905 8.082122 40 H 7.133633 6.456084 7.577568 2.763048 5.631875 41 H 3.363282 5.287756 4.219843 3.180647 4.520112 42 H 3.383830 7.994947 4.832747 6.932982 6.050652 43 H 2.132291 8.009906 4.112030 6.554897 4.560616 44 H 2.795300 5.157566 2.687360 3.642220 2.566852 45 H 4.096926 4.596029 3.788590 2.556645 3.026851 46 H 4.243598 7.405496 6.247087 2.661312 3.059937 47 H 4.431356 8.590074 6.841745 3.892251 2.515896 48 H 3.072637 7.889593 5.747140 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.708957 2.456763 0.000000 39 H 6.282180 4.950988 4.296781 0.000000 40 H 4.743683 4.291548 4.950568 2.471003 0.000000 41 H 8.225207 8.821422 10.108584 7.363632 5.465928 42 H 11.090129 12.235532 13.915596 11.593439 9.509813 43 H 9.718467 11.143400 13.114931 11.547332 9.242527 44 H 6.059238 7.091779 9.038687 8.290367 6.109018 45 H 4.860850 5.513407 7.322372 6.659565 4.598508 46 H 5.801918 6.886826 8.469246 6.397707 4.060261 47 H 5.352701 6.962131 8.867000 7.550182 5.159867 48 H 6.692479 8.111263 9.929694 8.104818 5.718810 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472549 5.967117 4.508135 0.000000 45 H 4.571882 7.185463 6.066503 1.770685 0.000000 46 H 3.490946 6.390431 6.053673 4.763559 4.408178 47 H 4.893990 6.873572 5.987122 4.914541 4.827098 48 H 3.557209 5.135107 4.549710 4.420180 4.743268 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302368 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780048674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000016 0.000009 -0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1284 223. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000000245 0.000000004 2 9 0.000000424 0.000000645 0.000000319 3 9 0.000000216 0.000000594 0.000000002 4 8 0.000000115 -0.000000044 0.000000079 5 7 0.000000102 0.000000435 -0.000000016 6 7 0.000000686 -0.000000410 0.000000678 7 7 0.000000163 -0.000000104 0.000000668 8 7 -0.000000229 -0.000000051 -0.000000253 9 7 -0.000000615 -0.000001347 -0.000000837 10 6 0.000000455 -0.000000569 0.000000445 11 6 0.000000554 0.000000026 0.000000710 12 6 0.000000117 -0.000000385 0.000000185 13 6 -0.000000021 0.000000577 0.000000041 14 6 0.000000027 0.000000317 0.000000070 15 6 -0.000000177 0.000000632 -0.000000133 16 6 0.000000033 0.000000102 -0.000000091 17 6 -0.000000258 -0.000000052 -0.000000307 18 6 -0.000000142 -0.000000260 -0.000000187 19 6 -0.000000186 -0.000001436 -0.000000390 20 6 -0.000000271 -0.000000492 -0.000000209 21 6 -0.000000262 -0.000000689 -0.000000449 22 6 -0.000000278 -0.000000981 -0.000000538 23 6 -0.000000473 -0.000000931 -0.000000499 24 6 -0.000000405 -0.000000725 -0.000000566 25 6 -0.000000217 -0.000000583 -0.000000451 26 6 0.000000057 0.000000494 0.000000200 27 6 0.000000278 0.000000398 -0.000000041 28 6 -0.000000153 0.000000685 0.000000546 29 6 0.000000282 0.000000902 0.000000162 30 6 0.000000380 0.000000860 0.000000325 31 6 -0.000000019 0.000000790 0.000000537 32 1 0.000000437 -0.000000538 0.000000475 33 1 0.000000506 0.000000269 0.000000730 34 1 -0.000000025 -0.000000108 -0.000000068 35 1 -0.000000025 0.000000567 0.000000064 36 1 -0.000000106 -0.000000169 -0.000000228 37 1 -0.000000201 -0.000000665 -0.000000258 38 1 -0.000000319 -0.000001104 -0.000000410 39 1 -0.000000368 -0.000000832 -0.000000589 40 1 -0.000000280 -0.000000357 -0.000000433 41 1 -0.000000035 0.000000320 -0.000000020 42 1 0.000000220 0.000001022 0.000000406 43 1 0.000000309 0.000001058 0.000000493 44 1 0.000000256 0.000000304 0.000000324 45 1 0.000000207 -0.000000017 0.000000357 46 1 -0.000000255 0.000000377 -0.000000335 47 1 -0.000000275 0.000000566 -0.000000314 48 1 -0.000000140 0.000000663 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000082 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 2.09D-11 DEPred=-4.59D-11 R=-4.56D-01 Trust test=-4.56D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.30907363D-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= 2.84207049D-03 Quartic linear search produced a step of -0.66811. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 -0.00000 0.00000 -0.00000 2.26184 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14053 A41 2.15916 0.00000 0.00000 -0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 -0.00000 0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07763 -0.00000 -0.00000 0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 -0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 -0.00000 0.00000 2.09511 A59 2.09480 -0.00000 -0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 -0.00000 0.00000 2.08341 A65 2.09255 0.00000 -0.00000 0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 -0.00000 0.00000 -0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 -0.00000 0.00000 -0.00000 -3.11388 D5 1.25576 -0.00000 -0.00001 0.00000 -0.00001 1.25575 D6 -0.85314 0.00000 -0.00001 0.00000 -0.00000 -0.85314 D7 -2.95110 0.00000 -0.00000 0.00000 -0.00000 -2.95111 D8 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 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0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13840 0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.407830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927028 6.670897 2 9 0 -1.997758 10.815087 2.821742 3 9 0 2.359749 9.388041 -0.061908 4 8 0 1.085625 8.421244 4.461239 5 7 0 1.126767 11.192990 5.092106 6 7 0 2.133662 10.914665 5.950892 7 7 0 2.715829 12.606092 4.574903 8 7 0 -0.490484 7.381936 6.489620 9 7 0 3.766030 4.254059 11.994196 10 6 0 3.058695 11.785230 5.601519 11 6 0 1.495593 12.200621 4.282493 12 6 0 -0.102816 10.428002 5.112368 13 6 0 -0.055576 9.191730 4.175587 14 6 0 -1.349483 8.336415 4.371343 15 6 0 -1.363213 7.113828 3.443061 16 6 0 -1.475574 7.878476 5.801369 17 6 0 -2.192672 7.231323 8.033141 18 6 0 -0.873234 7.015051 7.765432 19 6 0 2.984003 4.723192 11.281802 20 6 0 0.122014 6.432874 8.683170 21 6 0 -0.114143 6.374122 10.060772 22 6 0 0.817846 5.812385 10.915235 23 6 0 2.013698 5.303858 10.399535 24 6 0 2.264833 5.364886 9.026413 25 6 0 1.323773 5.925794 8.179830 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174700 9.300937 1.960742 28 6 0 1.276533 9.742008 0.653134 29 6 0 0.310464 10.530599 0.055139 30 6 0 -0.801522 10.887476 0.807233 31 6 0 -0.900506 10.445488 2.113002 32 1 0 4.012323 11.835300 6.108013 33 1 0 0.851230 12.602835 3.514197 34 1 0 0.925569 7.985655 5.320498 35 1 0 -2.207849 8.969390 4.137413 36 1 0 -2.742828 7.006221 8.933929 37 1 0 -1.027319 6.785514 10.475286 38 1 0 0.628418 5.772807 11.981487 39 1 0 3.192710 4.971064 8.628288 40 1 0 1.513357 5.968212 7.114576 41 1 0 1.952446 8.686514 2.392897 42 1 0 0.429446 10.854605 -0.971500 43 1 0 -1.592426 11.502713 0.395392 44 1 0 -0.928573 11.082711 4.834560 45 1 0 -0.245219 10.104498 6.142785 46 1 0 -0.478087 6.499645 3.616358 47 1 0 -2.251510 6.506132 3.627334 48 1 0 -1.372640 7.422595 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476890 3.880725 5.598388 2.842932 0.000000 6 N 5.963110 5.183641 6.207694 3.087815 1.352338 7 N 7.660942 5.338462 5.655322 4.492598 2.188486 8 N 2.551573 5.245163 7.420971 2.771031 4.369517 9 N 9.342946 12.665001 13.178962 9.016399 10.136731 10 C 7.242480 5.851159 6.189463 4.063207 2.083890 11 C 6.630849 4.031998 5.247017 3.805748 1.344183 12 C 4.116096 2.997934 5.823992 2.421454 1.448272 13 C 4.044521 2.870585 4.881465 1.406266 2.498596 14 C 2.846560 2.994218 5.875205 2.438242 3.848550 15 C 3.699065 3.806311 5.596186 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941137 4.273317 17 C 1.718774 6.327720 9.534453 4.992156 5.946694 18 C 2.540405 6.336000 8.794914 4.090501 5.348070 19 C 8.188604 11.554295 12.281297 7.987459 9.144395 20 C 3.985330 7.619289 9.498255 4.765172 6.046815 21 C 4.700655 8.699065 10.847695 6.081522 7.031997 22 C 6.073186 9.922666 11.647337 6.966485 7.934430 23 C 6.759169 10.192565 11.235750 6.770729 7.977301 24 C 6.291673 9.293671 9.939435 5.618957 7.123256 25 C 4.977411 7.977898 8.999258 4.484630 6.108699 26 C 5.271427 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658907 28 C 7.589227 4.071283 1.345338 4.035162 4.672500 29 C 7.832708 3.614266 2.349193 4.946107 5.145498 30 C 6.919362 2.344028 3.605184 4.795351 4.708691 31 C 5.605980 1.357526 4.059273 3.681915 3.680171 32 H 8.027192 6.925423 6.840176 4.788863 3.125870 33 H 6.817613 3.433988 5.039748 4.293895 2.133864 34 H 4.129597 4.774444 5.744027 0.976566 3.221745 35 H 2.845341 2.276340 6.218723 3.354444 4.120134 36 H 2.454349 7.240264 10.612938 6.055105 6.874766 37 H 4.424471 8.703789 11.370041 6.580950 7.283170 38 H 6.770439 10.780645 12.692942 7.986074 8.780109 39 H 7.115399 9.737019 9.783814 5.805846 7.448830 40 H 4.918648 7.365362 7.994594 3.638752 5.615883 41 H 6.570626 4.507643 2.585363 2.258271 3.774904 42 H 8.864410 4.503506 2.589255 5.988862 6.112943 43 H 7.354134 2.554271 4.505625 5.761816 5.435905 44 H 4.186250 2.294824 6.136805 3.358537 2.074346 45 H 3.532769 3.821735 6.767376 2.726185 2.042324 46 H 4.196422 4.643690 5.470447 2.617549 5.175024 47 H 3.436264 4.390952 6.571119 3.936943 5.960281 48 H 4.593234 3.475721 4.882343 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421713 0.000000 9 N 9.140559 11.220753 7.629016 0.000000 10 C 1.317434 1.358423 5.724893 9.903797 0.000000 11 C 2.200994 1.318668 5.660004 11.303677 2.087024 12 C 2.437581 3.602458 3.365357 10.022230 3.475125 13 C 3.303479 4.415654 2.969722 10.005794 4.296302 14 C 4.612445 5.899011 2.477096 10.046989 5.730593 15 C 5.741404 6.934307 3.180419 10.373492 6.784852 16 C 4.718833 6.436026 1.300248 8.886052 5.988512 17 C 6.051441 8.058594 2.302734 7.749850 7.363947 18 C 5.247949 7.370250 1.381593 6.857718 6.549596 19 C 8.214379 10.353479 6.488912 1.157220 9.063310 20 C 5.621256 7.855848 2.467293 5.384141 6.838742 21 C 6.523823 8.771599 3.729671 4.825820 7.696228 22 C 7.239429 9.484546 4.874555 3.504900 8.302522 23 C 7.161422 9.367067 5.086921 2.591465 8.131492 24 C 6.346344 8.512016 4.253890 3.506460 7.319901 25 C 5.523850 7.717493 2.875533 4.827909 6.632544 26 C 4.034175 4.378969 4.429816 11.345652 4.667259 27 C 4.409651 4.486977 5.192894 11.526325 4.793371 28 C 5.493273 5.065060 6.538873 12.842697 5.642462 29 C 6.183160 5.524646 7.208200 13.923971 6.315790 30 C 5.922270 5.433299 6.683942 13.784517 6.220323 31 C 4.914845 4.879246 5.358008 12.559791 5.444257 32 H 2.098004 2.150684 6.344553 9.601200 1.080948 33 H 3.229866 2.145189 6.157201 12.251877 3.146155 34 H 3.230477 5.010926 1.933011 8.156670 4.366460 35 H 5.091318 6.136742 3.316961 10.938493 6.148907 36 H 6.924926 8.953022 3.344975 7.700965 8.222017 37 H 6.892882 9.094218 4.065642 5.629524 8.089888 38 H 8.066755 10.291188 5.831109 3.485881 9.097224 39 H 6.604273 8.657425 4.894091 3.488858 7.457356 40 H 5.119212 7.208143 2.530724 5.641236 6.206055 41 H 4.202003 4.550494 4.944995 10.729431 4.595769 42 H 7.129339 6.249627 8.280943 14.926797 7.140280 43 H 6.715141 6.103017 7.438730 14.689735 6.986881 44 H 3.263697 3.958507 4.077607 10.951263 4.120688 45 H 2.520371 4.181391 2.755502 9.195475 3.746156 46 H 5.635928 6.957629 3.005699 9.656260 6.662365 47 H 6.638058 7.923500 3.472885 10.549266 7.743679 48 H 6.092840 6.951966 4.187340 11.338523 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976452 2.526697 1.506845 2.481719 17 C 7.236338 4.808032 4.826086 3.916754 4.665902 18 C 6.680745 4.390960 4.277089 3.673235 4.351176 19 C 10.349765 8.951828 8.927775 8.921262 9.276815 20 C 7.383738 5.363042 5.287829 4.937674 5.488929 21 C 8.362287 6.396934 6.525162 6.143798 6.775060 22 C 9.233752 7.471600 7.589842 7.341020 7.892032 23 C 9.233200 7.660980 7.624629 7.539661 7.941791 24 C 8.356063 6.823537 6.599966 6.600223 6.884428 25 C 7.388655 5.631550 5.348168 5.240416 5.573895 26 C 3.311824 2.515272 1.525467 2.537207 2.998825 27 C 3.728494 3.582607 2.535950 3.621160 3.663567 28 C 4.389193 4.717835 3.805916 4.764108 4.653953 29 C 4.697236 5.075125 4.347948 5.118543 5.094461 30 C 4.367896 4.385601 3.844190 4.417132 4.637188 31 C 3.678108 3.103677 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222119 6.633791 7.634832 33 H 1.080397 2.862560 3.591012 4.876492 5.919292 34 H 4.378164 2.658186 1.930825 2.489938 3.085997 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159771 5.769105 5.885541 4.952577 5.662557 37 H 8.604601 6.548535 6.813250 6.306125 7.047894 38 H 10.066941 8.330086 8.549208 8.270336 8.869591 39 H 8.604222 7.280134 6.942041 7.076629 7.227341 40 H 6.845724 5.148842 4.635761 4.618394 4.802824 41 H 4.015998 3.827846 2.732284 3.865171 3.817038 42 H 5.527465 6.121989 5.430737 6.168617 6.057672 43 H 5.013232 5.061996 4.689608 5.088482 5.348190 44 H 2.726002 1.089814 2.184531 2.816714 4.228146 45 H 3.299220 1.089354 2.176919 2.735602 4.181211 46 H 6.069620 4.220292 2.781830 2.168653 1.091192 47 H 6.848155 4.712035 3.512143 2.171897 1.091935 48 H 5.883317 4.245124 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933510 3.763055 2.452703 2.418696 25 C 4.160095 3.753839 2.486975 3.718177 1.398108 26 C 3.869723 6.254603 5.764201 10.295907 6.771166 27 C 4.878296 7.245449 6.566106 10.540943 7.384103 28 C 6.127901 8.532493 7.914707 11.877397 8.761550 29 C 6.575930 8.988851 8.556217 12.919433 9.553522 30 C 5.869398 8.216843 7.963502 12.729698 9.095427 31 C 4.530375 6.859198 6.612005 11.484815 7.766191 32 H 6.772555 7.962706 7.060489 8.854808 7.138077 33 H 5.741493 7.651100 7.229807 11.268237 8.081983 34 H 2.451166 4.201295 3.186765 7.100560 3.790039 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597069 2.932393 37 H 4.820892 2.742420 2.723920 4.581958 2.158009 38 H 6.859627 5.067075 4.644701 2.672083 3.401621 39 H 6.183639 5.870716 4.631879 2.673226 3.401334 40 H 3.782503 4.021673 2.686132 4.591149 2.147611 41 H 4.901217 7.149261 6.296220 9.786964 6.927980 42 H 7.639254 10.054215 9.631881 13.937841 10.623506 43 H 6.509481 8.771561 8.658744 13.616884 9.865589 44 H 3.391320 5.163532 5.013874 9.865022 6.126705 45 H 2.566225 3.952360 3.545711 8.111462 4.479870 46 H 2.769554 4.794072 4.199595 8.596562 5.102663 47 H 2.685486 4.465479 4.391185 9.443535 5.585738 48 H 3.436835 5.699229 5.407529 10.257506 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035567 9.075593 9.032091 7.931298 6.723581 27 C 8.708493 9.616668 9.375169 8.161164 7.077491 28 C 10.088621 10.998321 10.734660 9.499882 8.439009 29 C 10.842937 11.851611 11.714365 10.535080 9.393702 30 C 10.318471 11.425875 11.450525 10.366121 9.137306 31 C 8.964453 10.094438 10.178191 9.144788 7.885521 32 H 7.904207 8.342037 8.066685 7.310065 6.814910 33 H 9.087708 10.044237 10.101201 9.207101 8.159307 34 H 5.113534 6.002982 5.845740 4.732427 3.546459 35 H 6.797441 8.066002 8.394746 7.543187 6.170654 36 H 2.929046 4.246083 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271290 9.065219 8.692086 7.425250 6.442468 42 H 11.919783 12.917791 12.752297 11.552659 10.432634 43 H 11.041165 12.200670 12.309054 11.271464 10.010181 44 H 7.081482 8.234132 8.545235 7.775796 6.546578 45 H 5.411423 6.506045 6.802115 6.089302 4.906409 46 H 6.455902 7.444822 7.324642 6.170898 4.939765 47 H 6.780478 7.938245 8.093217 7.130909 5.817617 48 H 7.837397 8.942066 8.944582 7.837198 6.554268 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638039 5.628050 6.451521 7.214103 7.222862 33 H 3.154573 3.663384 4.068280 4.068375 3.605787 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987790 5.044228 4.092299 36 H 7.308898 8.320943 9.602675 10.028796 9.212817 37 H 8.334117 9.147333 10.513005 11.153242 10.504682 38 H 10.051025 10.637737 12.021073 12.844277 12.372086 39 H 8.156049 8.202215 9.488768 10.616716 10.588991 40 H 5.909374 6.146849 7.486512 8.491053 8.327089 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982123 4.913686 4.968190 4.034058 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649659 4.729937 5.436238 5.220044 47 H 4.008904 4.725186 5.635942 5.959918 5.408476 48 H 2.672601 3.194834 3.928992 4.239612 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482868 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996798 4.958487 0.000000 35 H 2.825995 7.126517 4.790437 3.490807 0.000000 36 H 7.857973 8.771423 8.579792 5.241499 5.210260 37 H 9.129035 8.364891 9.264282 5.641450 6.806733 38 H 11.025359 9.094083 10.880897 7.025223 8.932640 39 H 9.443129 7.358077 9.480526 5.016887 8.082117 40 H 7.133616 6.456061 7.577556 2.763021 5.631869 41 H 3.363282 5.287725 4.219900 3.180649 4.520111 42 H 3.383830 7.994890 4.832772 6.932983 6.050648 43 H 2.132291 8.009860 4.112015 6.554897 4.560613 44 H 2.795303 5.157569 2.687347 3.642216 2.566844 45 H 4.096928 4.596036 3.788583 2.556637 3.026864 46 H 4.243606 7.405494 6.247115 2.661310 3.059937 47 H 4.431358 8.590076 6.841752 3.892252 2.515895 48 H 3.072643 7.889576 5.747157 3.761490 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743692 4.291549 4.950567 2.471003 0.000000 41 H 8.225210 8.821441 10.108600 7.363622 5.465914 42 H 11.090127 12.235546 13.915607 11.593430 9.509802 43 H 9.718461 11.143410 13.114937 11.547318 9.242512 44 H 6.059217 7.091787 9.038687 8.290330 6.108976 45 H 4.860849 5.513429 7.322378 6.659521 4.598459 46 H 5.801916 6.886819 8.469240 6.397715 4.060271 47 H 5.352704 6.962123 8.866996 7.550199 5.159887 48 H 6.692480 8.111261 9.929692 8.104820 5.718814 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967125 4.508139 0.000000 45 H 4.571878 7.185463 6.066506 1.770685 0.000000 46 H 3.490952 6.390441 6.053682 4.763554 4.408177 47 H 4.893990 6.873573 5.987125 4.914533 4.827104 48 H 3.557204 5.135110 4.549719 4.420178 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780874814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2277 200. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000189 -0.000000073 2 9 0.000000261 0.000000706 0.000000382 3 9 0.000000069 0.000000633 0.000000126 4 8 0.000000037 0.000000144 -0.000000044 5 7 0.000000291 -0.000000005 0.000000405 6 7 0.000000309 -0.000000279 0.000000510 7 7 0.000000418 -0.000000206 0.000000686 8 7 -0.000000072 0.000000006 -0.000000123 9 7 -0.000000567 -0.000001422 -0.000000758 10 6 0.000000435 -0.000000296 0.000000469 11 6 0.000000525 0.000000037 0.000000463 12 6 0.000000172 0.000000111 0.000000268 13 6 0.000000064 0.000000230 0.000000095 14 6 0.000000012 0.000000397 0.000000002 15 6 -0.000000184 0.000000516 -0.000000229 16 6 -0.000000122 0.000000162 -0.000000086 17 6 -0.000000130 -0.000000202 -0.000000239 18 6 -0.000000189 -0.000000192 -0.000000200 19 6 -0.000000162 -0.000001400 -0.000000408 20 6 -0.000000237 -0.000000493 -0.000000334 21 6 -0.000000214 -0.000000613 -0.000000373 22 6 -0.000000452 -0.000000884 -0.000000403 23 6 -0.000000430 -0.000000958 -0.000000572 24 6 -0.000000340 -0.000000778 -0.000000669 25 6 -0.000000371 -0.000000590 -0.000000444 26 6 0.000000099 0.000000460 0.000000168 27 6 0.000000081 0.000000462 0.000000118 28 6 0.000000108 0.000000672 0.000000177 29 6 0.000000226 0.000000847 0.000000327 30 6 0.000000263 0.000000886 0.000000383 31 6 0.000000196 0.000000707 0.000000302 32 1 0.000000395 -0.000000563 0.000000511 33 1 0.000000495 0.000000231 0.000000666 34 1 -0.000000087 -0.000000079 -0.000000083 35 1 0.000000048 0.000000524 0.000000104 36 1 -0.000000168 -0.000000194 -0.000000244 37 1 -0.000000174 -0.000000647 -0.000000272 38 1 -0.000000292 -0.000001092 -0.000000417 39 1 -0.000000381 -0.000000863 -0.000000584 40 1 -0.000000288 -0.000000405 -0.000000404 41 1 0.000000003 0.000000290 0.000000019 42 1 0.000000245 0.000001015 0.000000374 43 1 0.000000334 0.000001045 0.000000487 44 1 0.000000333 0.000000296 0.000000454 45 1 0.000000184 -0.000000108 0.000000255 46 1 -0.000000249 0.000000399 -0.000000327 47 1 -0.000000253 0.000000604 -0.000000298 48 1 -0.000000161 0.000000700 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000035 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.91D-11 DEPred=-3.41D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.01047272D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.802277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927015 6.670892 2 9 0 -1.997763 10.815088 2.821740 3 9 0 2.359744 9.388041 -0.061911 4 8 0 1.085624 8.421249 4.461237 5 7 0 1.126768 11.192988 5.092111 6 7 0 2.133652 10.914666 5.950912 7 7 0 2.715842 12.606078 4.574913 8 7 0 -0.490482 7.381940 6.489620 9 7 0 3.766031 4.254065 11.994199 10 6 0 3.058694 11.785224 5.601541 11 6 0 1.495609 12.200609 4.282492 12 6 0 -0.102819 10.428005 5.112367 13 6 0 -0.055578 9.191733 4.175586 14 6 0 -1.349483 8.336417 4.371342 15 6 0 -1.363215 7.113831 3.443058 16 6 0 -1.475574 7.878476 5.801368 17 6 0 -2.192672 7.231311 8.033136 18 6 0 -0.873233 7.015050 7.765430 19 6 0 2.984005 4.723197 11.281804 20 6 0 0.122017 6.432876 8.683169 21 6 0 -0.114137 6.374132 10.060771 22 6 0 0.817851 5.812396 10.915236 23 6 0 2.013701 5.303863 10.399535 24 6 0 2.264833 5.364883 9.026413 25 6 0 1.323773 5.925790 8.179829 26 6 0 0.065310 9.651163 2.725979 27 6 0 1.174697 9.300940 1.960740 28 6 0 1.276528 9.742009 0.653131 29 6 0 0.310459 10.530599 0.055136 30 6 0 -0.801527 10.887476 0.807230 31 6 0 -0.900510 10.445489 2.113000 32 1 0 4.012315 11.835294 6.108045 33 1 0 0.851256 12.602818 3.514185 34 1 0 0.925569 7.985660 5.320497 35 1 0 -2.207850 8.969392 4.137414 36 1 0 -2.742829 7.006202 8.933922 37 1 0 -1.027311 6.785529 10.475285 38 1 0 0.628425 5.772824 11.981488 39 1 0 3.192708 4.971056 8.628288 40 1 0 1.513355 5.968202 7.114574 41 1 0 1.952443 8.686517 2.392895 42 1 0 0.429439 10.854604 -0.971503 43 1 0 -1.592432 11.502712 0.395389 44 1 0 -0.928572 11.082718 4.834556 45 1 0 -0.245227 10.104500 6.142782 46 1 0 -0.478087 6.499650 3.616351 47 1 0 -2.251510 6.506133 3.627333 48 1 0 -1.372646 7.422600 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476896 3.880733 5.598393 2.842926 0.000000 6 N 5.963107 5.183649 6.207716 3.087818 1.352338 7 N 7.660949 5.338477 5.655325 4.492586 2.188486 8 N 2.551573 5.245163 7.420969 2.771030 4.369509 9 N 9.342945 12.665005 13.178967 9.016403 10.136725 10 C 7.242480 5.851171 6.189483 4.063204 2.083890 11 C 6.630861 4.032011 5.247009 3.805733 1.344183 12 C 4.116104 2.997935 5.823993 2.421453 1.448272 13 C 4.044524 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848549 15 C 3.699060 3.806309 5.596183 2.956830 5.055582 16 C 1.735330 4.215988 7.167042 2.941137 4.273315 17 C 1.718774 6.327724 9.534452 4.992158 5.946697 18 C 2.540405 6.336002 8.794913 4.090502 5.348066 19 C 8.188603 11.554298 12.281300 7.987463 9.144387 20 C 3.985330 7.619291 9.498255 4.765172 6.046808 21 C 4.700655 8.699063 10.847692 6.081520 7.031984 22 C 6.073185 9.922665 11.647336 6.966485 7.934418 23 C 6.759168 10.192567 11.235752 6.770731 7.977293 24 C 6.291673 9.293676 9.939439 5.618962 7.123253 25 C 4.977410 7.977903 8.999261 4.484635 6.108697 26 C 5.271429 2.370688 3.620220 2.358994 3.017035 27 C 6.426982 3.619180 2.345856 2.652222 3.658911 28 C 7.589227 4.071283 1.345338 4.035162 4.672506 29 C 7.832709 3.614266 2.349193 4.946107 5.145507 30 C 6.919364 2.344028 3.605184 4.795351 4.708701 31 C 5.605983 1.357526 4.059273 3.681915 3.680178 32 H 8.027188 6.925435 6.840205 4.788862 3.125869 33 H 6.817629 3.434002 5.039721 4.293874 2.133864 34 H 4.129598 4.774444 5.744027 0.976566 3.221738 35 H 2.845341 2.276341 6.218723 3.354444 4.120134 36 H 2.454349 7.240269 10.612937 6.055107 6.874770 37 H 4.424471 8.703785 11.370036 6.580946 7.283153 38 H 6.770439 10.780643 12.692940 7.986072 8.780093 39 H 7.115398 9.737026 9.783820 5.805854 7.448831 40 H 4.918647 7.365370 7.994599 3.638762 5.615888 41 H 6.570625 4.507643 2.585363 2.258270 3.774904 42 H 8.864411 4.503506 2.589255 5.988862 6.112953 43 H 7.354138 2.554271 4.505625 5.761816 5.435915 44 H 4.186266 2.294826 6.136802 3.358537 2.074347 45 H 3.532774 3.821732 6.767378 2.726186 2.042324 46 H 4.196419 4.643686 5.470439 2.617550 5.175022 47 H 3.436254 4.390951 6.571117 3.936944 5.960280 48 H 4.593228 3.475717 4.882343 3.362099 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433558 6.421700 0.000000 9 N 9.140547 11.220732 7.629017 0.000000 10 C 1.317434 1.358422 5.724879 9.903776 0.000000 11 C 2.200994 1.318668 5.659995 11.303664 2.087024 12 C 2.437580 3.602458 3.365356 10.022233 3.475125 13 C 3.303484 4.415652 2.969722 10.005798 4.296304 14 C 4.612444 5.899010 2.477097 10.046992 5.730592 15 C 5.741407 6.934304 3.180422 10.373497 6.784853 16 C 4.718827 6.436022 1.300248 8.886053 5.988505 17 C 6.051433 8.058594 2.302734 7.749849 7.363941 18 C 5.247937 7.370241 1.381593 6.857718 6.549582 19 C 8.214365 10.353458 6.488914 1.157220 9.063288 20 C 5.621240 7.855833 2.467293 5.384142 6.838723 21 C 6.523798 8.771577 3.729669 4.825820 7.696201 22 C 7.239406 9.484523 4.874555 3.504900 8.302494 23 C 7.161407 9.367047 5.086922 2.591465 8.131470 24 C 6.346338 8.512001 4.253892 3.506461 7.319887 25 C 5.523844 7.717481 2.875535 4.827910 6.632532 26 C 4.034187 4.378972 4.429816 11.345656 4.667271 27 C 4.409669 4.486978 5.192893 11.526330 4.793385 28 C 5.493293 5.065066 6.538872 12.842702 5.642482 29 C 6.183180 5.524660 7.208199 13.923976 6.315813 30 C 5.922286 5.433315 6.683942 13.784521 6.220343 31 C 4.914858 4.879259 5.358008 12.559795 5.444272 32 H 2.098004 2.150684 6.344536 9.601172 1.080948 33 H 3.229866 2.145189 6.157194 12.251867 3.146155 34 H 3.230474 5.010911 1.933010 8.156674 4.366451 35 H 5.091317 6.136745 3.316961 10.938494 6.148907 36 H 6.924919 8.953025 3.344975 7.700962 8.222012 37 H 6.892852 9.094194 4.065639 5.629525 8.089856 38 H 8.066728 10.291162 5.831108 3.485881 9.097191 39 H 6.604274 8.657413 4.894093 3.488859 7.457348 40 H 5.119217 7.208137 2.530728 5.641237 6.206052 41 H 4.202020 4.550488 4.944993 10.729435 4.595779 42 H 7.129360 6.249643 8.280942 14.926802 7.140304 43 H 6.715157 6.103037 7.438730 14.689739 6.986902 44 H 3.263695 3.958509 4.077611 10.951269 4.120687 45 H 2.520367 4.181391 2.755500 9.195481 3.746153 46 H 5.635931 6.957621 3.005705 9.656269 6.662364 47 H 6.638058 7.923498 3.472886 10.549268 7.743678 48 H 6.092848 6.951967 4.187343 11.338530 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386878 1.551824 0.000000 14 C 4.799419 2.545198 1.563355 0.000000 15 C 5.895154 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976454 2.526698 1.506845 2.481719 17 C 7.236344 4.808039 4.826088 3.916754 4.665900 18 C 6.680741 4.390962 4.277090 3.673236 4.351177 19 C 10.349753 8.951830 8.927778 8.921264 9.276820 20 C 7.383729 5.363043 5.287829 4.937674 5.488932 21 C 8.362274 6.396930 6.525160 6.143797 6.775063 22 C 9.233738 7.471598 7.589841 7.341019 7.892035 23 C 9.233188 7.660982 7.624631 7.539662 7.941796 24 C 8.356054 6.823543 6.599971 6.600226 6.884432 25 C 7.388648 5.631556 5.348173 5.240419 5.573899 26 C 3.311822 2.515273 1.525467 2.537207 2.998823 27 C 3.728485 3.582607 2.535950 3.621159 3.663565 28 C 4.389189 4.717836 3.805916 4.764108 4.653951 29 C 4.697239 5.075126 4.347948 5.118543 5.094458 30 C 4.367905 4.385602 3.844191 4.417132 4.637184 31 C 3.678115 3.103678 2.557357 3.122478 3.617056 32 H 3.130481 4.461632 5.222123 6.633789 7.634834 33 H 1.080397 2.862561 3.591002 4.876490 5.919284 34 H 4.378150 2.658185 1.930825 2.489938 3.086000 35 H 4.917054 2.740300 2.164063 1.091867 2.153751 36 H 8.159781 5.769114 5.885544 4.952577 5.662553 37 H 8.604586 6.548527 6.813244 6.306121 7.047896 38 H 10.066925 8.330081 8.549205 8.270335 8.869595 39 H 8.604215 7.280143 6.942048 7.076633 7.227346 40 H 6.845722 5.148854 4.635769 4.618399 4.802828 41 H 4.015983 3.827846 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168616 6.057668 43 H 5.013245 5.061998 4.689609 5.088482 5.348187 44 H 2.726006 1.089814 2.184533 2.816718 4.228149 45 H 3.299221 1.089354 2.176918 2.735599 4.181209 46 H 6.069609 4.220292 2.781829 2.168653 1.091192 47 H 6.848152 4.712035 3.512142 2.171897 1.091935 48 H 5.883314 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434246 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418696 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295910 6.771166 27 C 4.878295 7.245450 6.566105 10.540947 7.384103 28 C 6.127901 8.532493 7.914707 11.877400 8.761550 29 C 6.575930 8.988852 8.556217 12.919436 9.553522 30 C 5.869398 8.216845 7.963503 12.729701 9.095428 31 C 4.530377 6.859201 6.612006 11.484818 7.766192 32 H 6.772547 7.962695 7.060471 8.854780 7.138053 33 H 5.741494 7.651112 7.229806 11.268227 8.081978 34 H 2.451166 4.201296 3.186765 7.100563 3.790039 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820889 2.742422 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644700 2.672084 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782506 4.021671 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296219 9.786967 6.927980 42 H 7.639254 10.054216 9.631881 13.937844 10.623506 43 H 6.509482 8.771564 8.658745 13.616887 9.865590 44 H 3.391328 5.163545 5.013881 9.865027 6.126710 45 H 2.566224 3.952366 3.545713 8.111467 4.479872 46 H 2.769556 4.794071 4.199599 8.596571 5.102668 47 H 2.685484 4.465472 4.391183 9.443537 5.585738 48 H 3.436835 5.699226 5.407530 10.257513 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035565 9.075592 9.032093 7.931303 6.723586 27 C 8.708490 9.616667 9.375171 8.161169 7.077495 28 C 10.088619 10.998320 10.734662 9.499886 8.439013 29 C 10.842934 11.851610 11.714367 10.535085 9.393706 30 C 10.318469 11.425874 11.450527 10.366126 9.137310 31 C 8.964451 10.094437 10.178193 9.144793 7.885526 32 H 7.904172 8.342001 8.066656 7.310047 6.814894 33 H 9.087700 10.044227 10.101192 9.207093 8.159302 34 H 5.113532 6.002981 5.845742 4.732432 3.546464 35 H 6.797438 8.066000 8.394746 7.543189 6.170656 36 H 2.929048 4.246083 5.260281 5.270594 4.274716 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271288 9.065217 8.692088 7.425254 6.442472 42 H 11.919781 12.917790 12.752299 11.552664 10.432637 43 H 11.041164 12.200670 12.309056 11.271469 10.010186 44 H 7.081483 8.234133 8.545240 7.775804 6.546587 45 H 5.411420 6.506044 6.802119 6.089310 4.906418 46 H 6.455909 7.444830 7.324650 6.170906 4.939772 47 H 6.780480 7.938247 8.093219 7.130909 5.817616 48 H 7.837400 8.942070 8.944588 7.837204 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638054 5.628070 6.451548 7.214131 7.222886 33 H 3.154560 3.663360 4.068258 4.068363 3.605787 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092299 36 H 7.308900 8.320944 9.602675 10.028798 9.212820 37 H 8.334112 9.147328 10.513000 11.153236 10.504677 38 H 10.051022 10.637735 12.021071 12.844275 12.372084 39 H 8.156057 8.202223 9.488776 10.616723 10.588998 40 H 5.909382 6.146856 7.486518 8.491059 8.327096 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034057 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319650 3.649653 4.729930 5.436231 5.220038 47 H 4.008903 4.725185 5.635940 5.959916 5.408474 48 H 2.672601 3.194834 3.928991 4.239609 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482885 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996791 4.958471 0.000000 35 H 2.825996 7.126517 4.790442 3.490807 0.000000 36 H 7.857977 8.771412 8.579808 5.241500 5.210260 37 H 9.129030 8.364852 9.264274 5.641445 6.806727 38 H 11.025357 9.094041 10.880886 7.025222 8.932637 39 H 9.443136 7.358066 9.480518 5.016895 8.082120 40 H 7.133624 6.456057 7.577553 2.763031 5.631873 41 H 3.363282 5.287742 4.219872 3.180648 4.520111 42 H 3.383830 7.994921 4.832762 6.932983 6.050649 43 H 2.132291 8.009884 4.112023 6.554897 4.560614 44 H 2.795302 5.157568 2.687354 3.642217 2.566848 45 H 4.096927 4.596033 3.788587 2.556639 3.026857 46 H 4.243601 7.405495 6.247100 2.661313 3.059937 47 H 4.431357 8.590075 6.841749 3.892253 2.515896 48 H 3.072640 7.889586 5.747148 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708952 2.456763 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821435 10.108598 7.363629 5.465921 42 H 11.090128 12.235541 13.915605 11.593437 9.509808 43 H 9.718465 11.143405 13.114935 11.547325 9.242519 44 H 6.059233 7.091784 9.038686 8.290341 6.108990 45 H 4.860857 5.513420 7.322374 6.659533 4.598473 46 H 5.801914 6.886824 8.469247 6.397722 4.060276 47 H 5.352695 6.962124 8.866998 7.550200 5.159886 48 H 6.692476 8.111262 9.929696 8.104828 5.718820 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967123 4.508138 0.000000 45 H 4.571880 7.185464 6.066506 1.770685 0.000000 46 H 3.490947 6.390433 6.053676 4.763556 4.408177 47 H 4.893989 6.873571 5.987123 4.914537 4.827100 48 H 3.557206 5.135107 4.549714 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778867646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000010 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000000269 -0.000000034 2 9 0.000000316 0.000000690 0.000000374 3 9 0.000000132 0.000000633 0.000000084 4 8 0.000000004 -0.000000011 0.000000036 5 7 0.000000221 0.000000045 0.000000378 6 7 0.000000439 -0.000000386 0.000000292 7 7 0.000000506 -0.000000053 0.000000685 8 7 -0.000000239 -0.000000125 -0.000000258 9 7 -0.000000434 -0.000001449 -0.000000708 10 6 0.000000368 -0.000000453 0.000000457 11 6 0.000000403 0.000000053 0.000000758 12 6 0.000000242 -0.000000055 0.000000252 13 6 0.000000046 0.000000431 0.000000094 14 6 -0.000000047 0.000000304 0.000000012 15 6 -0.000000170 0.000000594 -0.000000181 16 6 0.000000036 0.000000136 -0.000000118 17 6 -0.000000203 -0.000000038 -0.000000195 18 6 -0.000000141 -0.000000252 -0.000000248 19 6 -0.000000612 -0.000001191 -0.000000734 20 6 -0.000000257 -0.000000512 -0.000000304 21 6 -0.000000238 -0.000000720 -0.000000351 22 6 -0.000000144 -0.000001042 -0.000000501 23 6 -0.000000358 -0.000000985 -0.000000491 24 6 -0.000000396 -0.000000772 -0.000000391 25 6 -0.000000215 -0.000000580 -0.000000399 26 6 0.000000064 0.000000474 0.000000199 27 6 0.000000138 0.000000434 0.000000055 28 6 0.000000033 0.000000643 0.000000327 29 6 0.000000218 0.000000914 0.000000269 30 6 0.000000315 0.000000872 0.000000351 31 6 0.000000171 0.000000672 0.000000404 32 1 0.000000421 -0.000000545 0.000000481 33 1 0.000000444 0.000000307 0.000000663 34 1 -0.000000044 -0.000000054 -0.000000108 35 1 0.000000020 0.000000536 0.000000063 36 1 -0.000000138 -0.000000165 -0.000000198 37 1 -0.000000212 -0.000000649 -0.000000264 38 1 -0.000000316 -0.000001099 -0.000000462 39 1 -0.000000416 -0.000000812 -0.000000579 40 1 -0.000000289 -0.000000360 -0.000000430 41 1 -0.000000011 0.000000307 0.000000003 42 1 0.000000242 0.000001028 0.000000386 43 1 0.000000323 0.000001054 0.000000494 44 1 0.000000292 0.000000266 0.000000383 45 1 0.000000193 -0.000000015 0.000000270 46 1 -0.000000259 0.000000388 -0.000000323 47 1 -0.000000258 0.000000592 -0.000000318 48 1 -0.000000142 0.000000681 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000065 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 4.37D-11 DEPred=-6.80D-12 R=-6.42D+00 Trust test=-6.42D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.20518013D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.184936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927024 6.670892 2 9 0 -1.997750 10.815097 2.821756 3 9 0 2.359738 9.388041 -0.061918 4 8 0 1.085626 8.421229 4.461230 5 7 0 1.126777 11.192981 5.092103 6 7 0 2.133692 10.914639 5.950861 7 7 0 2.715825 12.606097 4.574896 8 7 0 -0.490486 7.381932 6.489619 9 7 0 3.766028 4.254083 11.994213 10 6 0 3.058716 11.785212 5.601485 11 6 0 1.495584 12.200630 4.282504 12 6 0 -0.102805 10.427989 5.112373 13 6 0 -0.055572 9.191723 4.175586 14 6 0 -1.349481 8.336412 4.371341 15 6 0 -1.363217 7.113826 3.443058 16 6 0 -1.475575 7.878472 5.801367 17 6 0 -2.192676 7.231318 8.033137 18 6 0 -0.873238 7.015047 7.765431 19 6 0 2.983999 4.723210 11.281815 20 6 0 0.122010 6.432873 8.683172 21 6 0 -0.114161 6.374100 10.060770 22 6 0 0.817827 5.812368 10.915237 23 6 0 2.013694 5.303869 10.399544 24 6 0 2.264843 5.364918 9.026426 25 6 0 1.323783 5.925820 8.179839 26 6 0 0.065315 9.651159 2.725981 27 6 0 1.174697 9.300934 1.960736 28 6 0 1.276526 9.742010 0.653130 29 6 0 0.310460 10.530609 0.055142 30 6 0 -0.801522 10.887489 0.807242 31 6 0 -0.900503 10.445495 2.113010 32 1 0 4.012355 11.835273 6.107959 33 1 0 0.851203 12.602860 3.514232 34 1 0 0.925573 7.985641 5.320490 35 1 0 -2.207846 8.969390 4.137412 36 1 0 -2.742833 7.006218 8.933925 37 1 0 -1.027349 6.785471 10.475280 38 1 0 0.628387 5.772773 11.981486 39 1 0 3.192732 4.971118 8.628307 40 1 0 1.513379 5.968254 7.114588 41 1 0 1.952441 8.686505 2.392885 42 1 0 0.429439 10.854620 -0.971495 43 1 0 -1.592424 11.502732 0.395407 44 1 0 -0.928564 11.082699 4.834576 45 1 0 -0.245198 10.104479 6.142789 46 1 0 -0.478093 6.499640 3.616354 47 1 0 -2.251516 6.506133 3.627330 48 1 0 -1.372643 7.422595 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910689 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650608 4.233874 4.797599 0.000000 5 N 5.476895 3.880714 5.598386 2.842939 0.000000 6 N 5.963128 5.183630 6.207665 3.087804 1.352338 7 N 7.660947 5.338443 5.655327 4.492614 2.188487 8 N 2.551573 5.245159 7.420976 2.771034 4.369518 9 N 9.342947 12.664991 13.178977 9.016401 10.136719 10 C 7.242495 5.851143 6.189438 4.063207 2.083890 11 C 6.630847 4.031981 5.247039 3.805769 1.344182 12 C 4.116096 2.997932 5.823993 2.421454 1.448273 13 C 4.044522 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994219 5.875204 2.438242 3.848550 15 C 3.699063 3.806317 5.596186 2.956825 5.055583 16 C 1.735330 4.215983 7.167045 2.941139 4.273319 17 C 1.718774 6.327714 9.534456 4.992161 5.946699 18 C 2.540405 6.335995 8.794920 4.090506 5.348072 19 C 8.188604 11.554286 12.281312 7.987462 9.144384 20 C 3.985330 7.619282 9.498265 4.765177 6.046814 21 C 4.700653 8.699062 10.847710 6.081535 7.032012 22 C 6.073184 9.922662 11.647354 6.966497 7.934440 23 C 6.759170 10.192556 11.235764 6.770733 7.977293 24 C 6.291676 9.293658 9.939443 5.618951 7.123231 25 C 4.977413 7.977886 8.999263 4.484623 6.108675 26 C 5.271426 2.370688 3.620220 2.358994 3.017026 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589225 4.071282 1.345339 4.035162 4.672496 29 C 7.832705 3.614266 2.349193 4.946108 5.145491 30 C 6.919358 2.344028 3.605184 4.795351 4.708682 31 C 5.605976 1.357526 4.059273 3.681915 3.680162 32 H 8.027213 6.925406 6.840136 4.788857 3.125870 33 H 6.817600 3.433971 5.039800 4.293926 2.133865 34 H 4.129603 4.774443 5.744029 0.976566 3.221750 35 H 2.845340 2.276340 6.218719 3.354444 4.120133 36 H 2.454349 7.240256 10.612940 6.055110 6.874770 37 H 4.424468 8.703792 11.370060 6.580970 7.283200 38 H 6.770436 10.780644 12.692963 7.986090 8.780128 39 H 7.115402 9.737003 9.783817 5.805832 7.448791 40 H 4.918653 7.365345 7.994592 3.638731 5.615841 41 H 6.570628 4.507643 2.585363 2.258271 3.774907 42 H 8.864406 4.503506 2.589255 5.988863 6.112936 43 H 7.354129 2.554271 4.505625 5.761816 5.435894 44 H 4.186240 2.294824 6.136811 3.358537 2.074345 45 H 3.532777 3.821738 6.767375 2.726181 2.042325 46 H 4.196420 4.643696 5.470450 2.617545 5.175026 47 H 3.436260 4.390958 6.571119 3.936940 5.960282 48 H 4.593232 3.475731 4.882341 3.362090 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421721 0.000000 9 N 9.140548 11.220754 7.629016 0.000000 10 C 1.317434 1.358423 5.724902 9.903795 0.000000 11 C 2.200994 1.318668 5.660008 11.303671 2.087024 12 C 2.437582 3.602458 3.365349 10.022210 3.475126 13 C 3.303470 4.415658 2.969722 10.005790 4.296297 14 C 4.612443 5.899013 2.477097 10.046990 5.730592 15 C 5.741396 6.934312 3.180421 10.373502 6.784847 16 C 4.718841 6.436031 1.300248 8.886052 5.988519 17 C 6.051461 8.058602 2.302734 7.749851 7.363967 18 C 5.247962 7.370260 1.381593 6.857718 6.549611 19 C 8.214371 10.353482 6.488913 1.157220 9.063311 20 C 5.621264 7.855858 2.467293 5.384142 6.838755 21 C 6.523855 8.771626 3.729673 4.825820 7.696266 22 C 7.239454 9.484571 4.874557 3.504900 8.302555 23 C 7.161419 9.367073 5.086922 2.591465 8.131498 24 C 6.346314 8.512002 4.253889 3.506460 7.319879 25 C 5.523822 7.717480 2.875531 4.827909 6.632525 26 C 4.034156 4.378966 4.429817 11.345652 4.667243 27 C 4.409627 4.486981 5.192897 11.526333 4.793352 28 C 5.493246 5.065059 6.538877 12.842707 5.642437 29 C 6.183135 5.524636 7.208202 13.923977 6.315763 30 C 5.922249 5.433282 6.683942 13.784516 6.220298 31 C 4.914828 4.879232 5.358007 12.559787 5.444237 32 H 2.098004 2.150684 6.344564 9.601203 1.080948 33 H 3.229866 2.145189 6.157204 12.251872 3.146155 34 H 3.230471 5.010940 1.933016 8.156671 4.366463 35 H 5.091320 6.136739 3.316961 10.938492 6.148906 36 H 6.924949 8.953029 3.344975 7.700966 8.222038 37 H 6.892937 9.094261 4.065647 5.629524 8.089946 38 H 8.066793 10.291224 5.831112 3.485881 9.097271 39 H 6.604219 8.657394 4.894088 3.488858 7.457311 40 H 5.119157 7.208111 2.530720 5.641236 6.206009 41 H 4.201979 4.550508 4.945000 10.729443 4.595753 42 H 7.129313 6.249615 8.280945 14.926804 7.140251 43 H 6.715122 6.102995 7.438728 14.689731 6.986856 44 H 3.263701 3.958503 4.077593 10.951237 4.120689 45 H 2.520379 4.181392 2.755489 9.195445 3.746161 46 H 5.635917 6.957639 3.005703 9.656273 6.662361 47 H 6.638054 7.923503 3.472888 10.549279 7.743677 48 H 6.092827 6.951968 4.187342 11.338533 6.995826 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551823 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895166 3.919047 2.562067 1.535127 0.000000 16 C 5.460383 2.976449 2.526698 1.506845 2.481719 17 C 7.236337 4.808028 4.826086 3.916754 4.665902 18 C 6.680747 4.390952 4.277089 3.673236 4.351178 19 C 10.349762 8.951809 8.927772 8.921263 9.276824 20 C 7.383739 5.363031 5.287828 4.937675 5.488934 21 C 8.362302 6.396935 6.525169 6.143800 6.775061 22 C 9.233764 7.471597 7.589847 7.341022 7.892035 23 C 9.233198 7.660963 7.624627 7.539662 7.941800 24 C 8.356047 6.823508 6.599956 6.600223 6.884440 25 C 7.388639 5.631521 5.348158 5.240416 5.573906 26 C 3.311832 2.515272 1.525466 2.537207 2.998827 27 C 3.728513 3.582607 2.535950 3.621159 3.663567 28 C 4.389209 4.717835 3.805916 4.764107 4.653954 29 C 4.697241 5.075126 4.347948 5.118543 5.094465 30 C 4.367891 4.385601 3.844190 4.417132 4.637193 31 C 3.678102 3.103676 2.557356 3.122478 3.617063 32 H 3.130480 4.461634 5.222112 6.633789 7.634824 33 H 1.080397 2.862560 3.591028 4.876498 5.919309 34 H 4.378180 2.658183 1.930825 2.489939 3.085996 35 H 4.917047 2.740303 2.164064 1.091867 2.153751 36 H 8.159768 5.769101 5.885542 4.952577 5.662556 37 H 8.604628 6.548549 6.813263 6.306129 7.047892 38 H 10.066961 8.330089 8.549216 8.270339 8.869592 39 H 8.604194 7.280096 6.942025 7.076628 7.227356 40 H 6.845694 5.148801 4.635741 4.618392 4.802840 41 H 4.016025 3.827847 2.732285 3.865171 3.817036 42 H 5.527469 6.121989 5.430737 6.168617 6.057675 43 H 5.013220 5.061996 4.689608 5.088482 5.348196 44 H 2.725995 1.089814 2.184531 2.816709 4.228144 45 H 3.299217 1.089354 2.176918 2.735604 4.181211 46 H 6.069633 4.220290 2.781830 2.168653 1.091192 47 H 6.848160 4.712034 3.512143 2.171897 1.091935 48 H 5.883326 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933513 3.763056 2.452704 2.418696 25 C 4.160094 3.753842 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764202 10.295907 6.771167 27 C 4.878297 7.245451 6.566110 10.540951 7.384109 28 C 6.127902 8.532494 7.914710 11.877406 8.761556 29 C 6.575930 8.988850 8.556218 12.919439 9.553526 30 C 5.869396 8.216840 7.963501 12.729697 9.095426 31 C 4.530374 6.859194 6.612003 11.484811 7.766189 32 H 6.772565 7.962733 7.060511 8.854815 7.138097 33 H 5.741491 7.651090 7.229803 11.268233 8.081980 34 H 2.451171 4.201301 3.186771 7.100562 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820894 2.742413 2.723920 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183638 5.870720 4.631880 2.673226 3.401334 40 H 3.782502 4.021679 2.686133 4.591149 2.147611 41 H 4.901220 7.149266 6.296227 9.786976 6.927989 42 H 7.639254 10.054214 9.631883 13.937848 10.623510 43 H 6.509479 8.771556 8.658741 13.616881 9.865586 44 H 3.391309 5.163517 5.013858 9.864996 6.126686 45 H 2.566223 3.952359 3.545701 8.111434 4.479852 46 H 2.769554 4.794072 4.199598 8.596575 5.102669 47 H 2.685486 4.465478 4.391187 9.443547 5.585743 48 H 3.436835 5.699229 5.407530 10.257515 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075600 9.032092 7.931292 6.723575 27 C 8.708505 9.616680 9.375176 8.161165 7.077490 28 C 10.088633 10.998334 10.734668 9.499884 8.439011 29 C 10.842945 11.851620 11.714371 10.535081 9.393701 30 C 10.318475 11.425879 11.450524 10.366116 9.137301 31 C 8.964456 10.094440 10.178188 9.144780 7.885514 32 H 7.904256 8.342081 8.066697 7.310044 6.814892 33 H 9.087714 10.044241 10.101198 9.207088 8.159295 34 H 5.113547 6.002993 5.845742 4.732420 3.546451 35 H 6.797442 8.066003 8.394745 7.543184 6.170652 36 H 2.929039 4.246078 5.260284 5.270602 4.274725 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271307 9.065235 8.692098 7.425254 6.442471 42 H 11.919792 12.917800 12.752303 11.552661 10.432634 43 H 11.041166 12.200671 12.309051 11.271458 10.010175 44 H 7.081473 8.234119 8.545211 7.775763 6.546546 45 H 5.411420 6.506036 6.802089 6.089262 4.906370 46 H 6.455905 7.444827 7.324653 6.170914 4.939780 47 H 6.780477 7.938247 8.093228 7.130927 5.817634 48 H 7.837398 8.942070 8.944590 7.837209 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638018 5.628021 6.451485 7.214067 7.222831 33 H 3.154599 3.663429 4.068325 4.068406 3.605799 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761197 4.036017 4.987787 5.044224 4.092295 36 H 7.308897 8.320945 9.602675 10.028794 9.212813 37 H 8.334130 9.147351 10.513021 11.153254 10.504690 38 H 10.051035 10.637753 12.021089 12.844289 12.372093 39 H 8.156039 8.202211 9.488767 10.616713 10.588983 40 H 5.909361 6.146840 7.486506 8.491047 8.327079 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968196 4.034063 45 H 3.460707 4.489026 5.708186 6.127788 5.421316 46 H 3.319658 3.649662 4.729942 5.436245 5.220051 47 H 4.008905 4.725186 5.635942 5.959920 5.408480 48 H 2.672603 3.194832 3.928991 4.239616 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.482844 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996798 4.958509 0.000000 35 H 2.825992 7.126516 4.790432 3.490809 0.000000 36 H 7.857969 8.771455 8.579777 5.241506 5.210258 37 H 9.129043 8.364964 9.264296 5.641469 6.806736 38 H 11.025364 9.094145 10.880907 7.025238 8.932641 39 H 9.443117 7.358027 9.480507 5.016873 8.082113 40 H 7.133603 6.456012 7.577535 2.762997 5.631865 41 H 3.363282 5.287699 4.219951 3.180650 4.520109 42 H 3.383830 7.994851 4.832802 6.932984 6.050645 43 H 2.132291 8.009830 4.112014 6.554897 4.560610 44 H 2.795306 5.157572 2.687335 3.642211 2.566841 45 H 4.096930 4.596044 3.788577 2.556629 3.026872 46 H 4.243612 7.405485 6.247140 2.661308 3.059937 47 H 4.431362 8.590071 6.841764 3.892252 2.515895 48 H 3.072651 7.889561 5.747178 3.761487 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282195 4.950987 4.296781 0.000000 40 H 4.743701 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821462 10.108621 7.363620 5.465907 42 H 11.090124 12.235558 13.915620 11.593428 9.509797 43 H 9.718454 11.143415 13.114940 11.547308 9.242502 44 H 6.059202 7.091789 9.038680 8.290289 6.108935 45 H 4.860848 5.513443 7.322377 6.659471 4.598406 46 H 5.801916 6.886818 8.469243 6.397735 4.060292 47 H 5.352703 6.962114 8.866994 7.550224 5.159914 48 H 6.692480 8.111260 9.929694 8.104835 5.718828 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967132 4.508143 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490952 6.390448 6.053690 4.763552 4.408172 47 H 4.893988 6.873576 5.987130 4.914529 4.827104 48 H 3.557199 5.135114 4.549728 4.420181 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782616426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000017 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000163 -0.000000128 2 9 0.000000118 0.000000755 0.000000421 3 9 -0.000000083 0.000000679 0.000000252 4 8 -0.000000128 0.000000208 -0.000000171 5 7 0.000000559 -0.000000320 0.000000720 6 7 0.000000049 -0.000000361 0.000000239 7 7 0.000000530 -0.000000280 0.000000653 8 7 0.000000044 -0.000000113 -0.000000080 9 7 -0.000000405 -0.000001545 -0.000000604 10 6 0.000000406 -0.000000079 0.000000507 11 6 0.000000421 0.000000232 0.000000350 12 6 0.000000235 0.000000556 0.000000415 13 6 0.000000168 -0.000000126 0.000000157 14 6 -0.000000065 0.000000428 -0.000000122 15 6 -0.000000183 0.000000425 -0.000000307 16 6 -0.000000247 0.000000257 -0.000000082 17 6 -0.000000028 -0.000000157 -0.000000120 18 6 -0.000000251 -0.000000178 -0.000000239 19 6 -0.000000496 -0.000001168 -0.000000737 20 6 -0.000000196 -0.000000479 -0.000000447 21 6 -0.000000230 -0.000000700 -0.000000233 22 6 -0.000000433 -0.000000838 -0.000000354 23 6 -0.000000258 -0.000001065 -0.000000529 24 6 -0.000000285 -0.000000868 -0.000000539 25 6 -0.000000397 -0.000000486 -0.000000430 26 6 0.000000225 0.000000435 0.000000172 27 6 -0.000000092 0.000000508 0.000000242 28 6 0.000000371 0.000000649 -0.000000144 29 6 0.000000176 0.000000815 0.000000484 30 6 0.000000157 0.000000920 0.000000430 31 6 0.000000354 0.000000649 0.000000121 32 1 0.000000364 -0.000000589 0.000000544 33 1 0.000000499 0.000000191 0.000000671 34 1 -0.000000124 -0.000000009 -0.000000082 35 1 0.000000111 0.000000488 0.000000114 36 1 -0.000000210 -0.000000197 -0.000000260 37 1 -0.000000160 -0.000000649 -0.000000296 38 1 -0.000000287 -0.000001085 -0.000000462 39 1 -0.000000427 -0.000000866 -0.000000593 40 1 -0.000000312 -0.000000450 -0.000000406 41 1 0.000000034 0.000000260 0.000000053 42 1 0.000000268 0.000001019 0.000000348 43 1 0.000000359 0.000001040 0.000000484 44 1 0.000000358 0.000000213 0.000000512 45 1 0.000000189 -0.000000079 0.000000219 46 1 -0.000000250 0.000000409 -0.000000302 47 1 -0.000000241 0.000000646 -0.000000301 48 1 -0.000000163 0.000000739 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001545 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000056 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.96D-11 DEPred=-4.18D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.84461432D-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= 2.84207047D-03 Quartic linear search produced a step of -0.18770. Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 0.00000 -0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 -0.00000 2.20667 A48 2.11279 0.00000 -0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 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2.06186 A76 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 -0.00000 0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 -0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85315 -0.00000 0.00000 -0.00000 0.00000 -0.85314 D7 -2.95111 0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11651 0.00000 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D117 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.358151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927024 6.670894 2 9 0 -1.997752 10.815095 2.821752 3 9 0 2.359741 9.388038 -0.061915 4 8 0 1.085626 8.421234 4.461233 5 7 0 1.126775 11.192985 5.092102 6 7 0 2.133685 10.914649 5.950868 7 7 0 2.715825 12.606098 4.574895 8 7 0 -0.490485 7.381934 6.489621 9 7 0 3.766027 4.254074 11.994208 10 6 0 3.058711 11.785221 5.601492 11 6 0 1.495586 12.200629 4.282498 12 6 0 -0.102807 10.427994 5.112372 13 6 0 -0.055573 9.191726 4.175587 14 6 0 -1.349482 8.336414 4.371343 15 6 0 -1.363217 7.113828 3.443059 16 6 0 -1.475574 7.878474 5.801369 17 6 0 -2.192675 7.231318 8.033138 18 6 0 -0.873237 7.015048 7.765432 19 6 0 2.984000 4.723203 11.281812 20 6 0 0.122011 6.432873 8.683172 21 6 0 -0.114157 6.374103 10.060771 22 6 0 0.817831 5.812369 10.915237 23 6 0 2.013695 5.303864 10.399542 24 6 0 2.264841 5.364910 9.026423 25 6 0 1.323781 5.925815 8.179838 26 6 0 0.065314 9.651160 2.725981 27 6 0 1.174698 9.300934 1.960738 28 6 0 1.276528 9.742007 0.653131 29 6 0 0.310461 10.530604 0.055141 30 6 0 -0.801522 10.887485 0.807239 31 6 0 -0.900504 10.445493 2.113008 32 1 0 4.012346 11.835285 6.107971 33 1 0 0.851209 12.602853 3.514220 34 1 0 0.925572 7.985646 5.320493 35 1 0 -2.207847 8.969392 4.137414 36 1 0 -2.742832 7.006216 8.933926 37 1 0 -1.027343 6.785478 10.475282 38 1 0 0.628393 5.772777 11.981486 39 1 0 3.192728 4.971106 8.628302 40 1 0 1.513374 5.968246 7.114586 41 1 0 1.952442 8.686506 2.392889 42 1 0 0.429441 10.854613 -0.971497 43 1 0 -1.592424 11.502726 0.395402 44 1 0 -0.928566 11.082704 4.834573 45 1 0 -0.245202 10.104486 6.142789 46 1 0 -0.478092 6.499642 3.616356 47 1 0 -2.251515 6.506135 3.627332 48 1 0 -1.372643 7.422597 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910692 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476896 3.880717 5.598387 2.842937 0.000000 6 N 5.963127 5.183633 6.207673 3.087808 1.352338 7 N 7.660948 5.338447 5.655326 4.492611 2.188486 8 N 2.551573 5.245160 7.420974 2.771033 4.369519 9 N 9.342946 12.664995 13.178973 9.016401 10.136726 10 C 7.242494 5.851147 6.189445 4.063209 2.083890 11 C 6.630850 4.031985 5.247034 3.805764 1.344183 12 C 4.116098 2.997934 5.823993 2.421454 1.448272 13 C 4.044522 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699062 3.806315 5.596185 2.956825 5.055583 16 C 1.735330 4.215985 7.167044 2.941139 4.273320 17 C 1.718774 6.327717 9.534454 4.992160 5.946701 18 C 2.540405 6.335998 8.794918 4.090505 5.348074 19 C 8.188604 11.554290 12.281308 7.987462 9.144390 20 C 3.985330 7.619285 9.498262 4.765176 6.046817 21 C 4.700654 8.699065 10.847706 6.081533 7.032012 22 C 6.073185 9.922665 11.647350 6.966495 7.934442 23 C 6.759169 10.192560 11.235760 6.770732 7.977298 24 C 6.291675 9.293663 9.939439 5.618952 7.123239 25 C 4.977413 7.977890 8.999260 4.484624 6.108683 26 C 5.271427 2.370688 3.620220 2.358994 3.017027 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589225 4.071283 1.345338 4.035162 4.672497 29 C 7.832706 3.614266 2.349193 4.946107 5.145493 30 C 6.919359 2.344028 3.605184 4.795351 4.708684 31 C 5.605978 1.357526 4.059273 3.681915 3.680164 32 H 8.027211 6.925410 6.840148 4.788861 3.125870 33 H 6.817605 3.433974 5.039786 4.293917 2.133865 34 H 4.129601 4.774443 5.744028 0.976566 3.221749 35 H 2.845341 2.276340 6.218720 3.354444 4.120133 36 H 2.454349 7.240260 10.612939 6.055109 6.874773 37 H 4.424469 8.703794 11.370056 6.580966 7.283198 38 H 6.770437 10.780647 12.692958 7.986087 8.780128 39 H 7.115401 9.737007 9.783814 5.805835 7.448802 40 H 4.918651 7.365349 7.994590 3.638736 5.615852 41 H 6.570627 4.507643 2.585363 2.258270 3.774906 42 H 8.864407 4.503506 2.589255 5.988862 6.112938 43 H 7.354131 2.554271 4.505625 5.761816 5.435897 44 H 4.186245 2.294825 6.136810 3.358537 2.074346 45 H 3.532778 3.821738 6.767375 2.726182 2.042325 46 H 4.196419 4.643694 5.470448 2.617546 5.175026 47 H 3.436259 4.390955 6.571117 3.936941 5.960282 48 H 4.593232 3.475727 4.882340 3.362091 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421720 0.000000 9 N 9.140556 11.220759 7.629017 0.000000 10 C 1.317434 1.358423 5.724901 9.903802 0.000000 11 C 2.200994 1.318668 5.660008 11.303677 2.087024 12 C 2.437581 3.602458 3.365351 10.022217 3.475125 13 C 3.303473 4.415658 2.969722 10.005793 4.296299 14 C 4.612444 5.899013 2.477097 10.046990 5.730593 15 C 5.741399 6.934311 3.180421 10.373499 6.784850 16 C 4.718840 6.436031 1.300248 8.886053 5.988519 17 C 6.051460 8.058603 2.302734 7.749851 7.363966 18 C 5.247962 7.370260 1.381593 6.857718 6.549610 19 C 8.214377 10.353487 6.488913 1.157220 9.063317 20 C 5.621265 7.855859 2.467293 5.384142 6.838755 21 C 6.523852 8.771624 3.729673 4.825820 7.696262 22 C 7.239453 9.484570 4.874557 3.504900 8.302553 23 C 7.161424 9.367076 5.086922 2.591465 8.131502 24 C 6.346325 8.512009 4.253890 3.506460 7.319888 25 C 5.523831 7.717486 2.875531 4.827909 6.632532 26 C 4.034161 4.378967 4.429817 11.345653 4.667248 27 C 4.409633 4.486981 5.192896 11.526331 4.793357 28 C 5.493253 5.065059 6.538875 12.842705 5.642444 29 C 6.183141 5.524638 7.208201 13.923976 6.315770 30 C 5.922254 5.433285 6.683942 13.784517 6.220304 31 C 4.914833 4.879235 5.358008 12.559789 5.444242 32 H 2.098004 2.150684 6.344563 9.601210 1.080948 33 H 3.229866 2.145189 6.157203 12.251877 3.146155 34 H 3.230474 5.010938 1.933014 8.156672 4.366464 35 H 5.091320 6.136739 3.316961 10.938493 6.148906 36 H 6.924947 8.953031 3.344975 7.700966 8.222038 37 H 6.892929 9.094256 4.065646 5.629524 8.089938 38 H 8.066790 10.291222 5.831112 3.485881 9.097266 39 H 6.604235 8.657404 4.894089 3.488858 7.457325 40 H 5.119172 7.208120 2.530721 5.641237 6.206022 41 H 4.201986 4.550506 4.944998 10.729440 4.595759 42 H 7.129319 6.249618 8.280944 14.926803 7.140258 43 H 6.715127 6.103000 7.438729 14.689733 6.986862 44 H 3.263700 3.958503 4.077597 10.951245 4.120688 45 H 2.520377 4.181392 2.755493 9.195455 3.746159 46 H 5.635921 6.957637 3.005702 9.656270 6.662363 47 H 6.638056 7.923503 3.472888 10.549276 7.743678 48 H 6.092831 6.951967 4.187342 11.338530 6.995829 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976451 2.526698 1.506845 2.481719 17 C 7.236341 4.808031 4.826087 3.916754 4.665901 18 C 6.680748 4.390956 4.277089 3.673236 4.351177 19 C 10.349767 8.951816 8.927774 8.921264 9.276822 20 C 7.383742 5.363035 5.287829 4.937675 5.488933 21 C 8.362303 6.396938 6.525168 6.143800 6.775061 22 C 9.233766 7.471600 7.589847 7.341022 7.892034 23 C 9.233202 7.660969 7.624628 7.539662 7.941798 24 C 8.356053 6.823516 6.599959 6.600223 6.884437 25 C 7.388644 5.631529 5.348161 5.240416 5.573904 26 C 3.311830 2.515273 1.525466 2.537207 2.998825 27 C 3.728508 3.582607 2.535950 3.621159 3.663566 28 C 4.389204 4.717836 3.805916 4.764107 4.653953 29 C 4.697239 5.075126 4.347948 5.118543 5.094462 30 C 4.367892 4.385602 3.844190 4.417132 4.637190 31 C 3.678103 3.103677 2.557356 3.122478 3.617061 32 H 3.130481 4.461633 5.222115 6.633790 7.634827 33 H 1.080397 2.862560 3.591023 4.876495 5.919303 34 H 4.378177 2.658184 1.930825 2.489938 3.085997 35 H 4.917048 2.740302 2.164064 1.091867 2.153751 36 H 8.159773 5.769105 5.885542 4.952577 5.662555 37 H 8.604627 6.548549 6.813261 6.306128 7.047892 38 H 10.066962 8.330092 8.549216 8.270339 8.869592 39 H 8.604203 7.280106 6.942029 7.076628 7.227353 40 H 6.845702 5.148811 4.635745 4.618392 4.802837 41 H 4.016018 3.827847 2.732285 3.865170 3.817036 42 H 5.527467 6.121990 5.430737 6.168617 6.057673 43 H 5.013222 5.061997 4.689608 5.088482 5.348193 44 H 2.725996 1.089814 2.184531 2.816711 4.228144 45 H 3.299218 1.089354 2.176918 2.735605 4.181212 46 H 6.069630 4.220291 2.781830 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160094 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384107 28 C 6.127901 8.532493 7.914709 11.877404 8.761555 29 C 6.575929 8.988850 8.556218 12.919438 9.553525 30 C 5.869397 8.216841 7.963501 12.729698 9.095427 31 C 4.530375 6.859196 6.612004 11.484813 7.766190 32 H 6.772564 7.962730 7.060509 8.854820 7.138096 33 H 5.741492 7.651095 7.229805 11.268237 8.081983 34 H 2.451169 4.201300 3.186769 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820894 2.742415 2.723920 4.581958 2.158009 38 H 6.859628 5.067072 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782502 4.021678 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786973 6.927986 42 H 7.639254 10.054214 9.631883 13.937846 10.623508 43 H 6.509480 8.771559 8.658742 13.616883 9.865588 44 H 3.391312 5.163523 5.013863 9.865005 6.126692 45 H 2.566225 3.952363 3.545705 8.111443 4.479858 46 H 2.769554 4.794071 4.199597 8.596571 5.102667 47 H 2.685486 4.465477 4.391186 9.443544 5.585742 48 H 3.436835 5.699228 5.407530 10.257513 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075599 9.032092 7.931294 6.723577 27 C 8.708502 9.616677 9.375174 8.161164 7.077489 28 C 10.088631 10.998331 10.734666 9.499883 8.439009 29 C 10.842944 11.851618 11.714369 10.535080 9.393700 30 C 10.318475 11.425879 11.450525 10.366118 9.137302 31 C 8.964457 10.094441 10.178190 9.144782 7.885516 32 H 7.904250 8.342077 8.066700 7.310054 6.814899 33 H 9.087716 10.044244 10.101201 9.207093 8.159299 34 H 5.113545 6.002991 5.845742 4.732422 3.546453 35 H 6.797442 8.066003 8.394746 7.543185 6.170652 36 H 2.929041 4.246079 5.260284 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271302 9.065231 8.692094 7.425252 6.442469 42 H 11.919790 12.917799 12.752302 11.552660 10.432633 43 H 11.041168 12.200672 12.309053 11.271460 10.010176 44 H 7.081478 8.234125 8.545219 7.775772 6.546554 45 H 5.411424 6.506041 6.802097 6.089273 4.906381 46 H 6.455904 7.444826 7.324650 6.170910 4.939777 47 H 6.780477 7.938246 8.093226 7.130923 5.817630 48 H 7.837398 8.942069 8.944588 7.837206 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638024 5.628030 6.451496 7.214076 7.222839 33 H 3.154591 3.663416 4.068312 4.068397 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092296 36 H 7.308898 8.320944 9.602675 10.028795 9.212815 37 H 8.334128 9.147347 10.513018 11.153252 10.504690 38 H 10.051034 10.637750 12.021086 12.844287 12.372093 39 H 8.156041 8.202211 9.488766 10.616712 10.588984 40 H 5.909363 6.146841 7.486506 8.491047 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968196 4.034063 45 H 3.460707 4.489026 5.708186 6.127788 5.421316 46 H 3.319657 3.649660 4.729939 5.436242 5.220048 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194831 3.928990 4.239613 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482850 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996801 4.958503 0.000000 35 H 2.825993 7.126517 4.790432 3.490808 0.000000 36 H 7.857972 8.771452 8.579784 5.241504 5.210259 37 H 9.129043 8.364952 9.264297 5.641465 6.806735 38 H 11.025364 9.094137 10.880909 7.025236 8.932641 39 H 9.443120 7.358043 9.480512 5.016877 8.082114 40 H 7.133605 6.456026 7.577540 2.763003 5.631866 41 H 3.363282 5.287707 4.219937 3.180649 4.520109 42 H 3.383830 7.994861 4.832793 6.932983 6.050646 43 H 2.132291 8.009837 4.112013 6.554897 4.560611 44 H 2.795307 5.157571 2.687338 3.642212 2.566842 45 H 4.096930 4.596041 3.788579 2.556631 3.026870 46 H 4.243610 7.405489 6.247132 2.661309 3.059937 47 H 4.431360 8.590074 6.841759 3.892252 2.515894 48 H 3.072647 7.889566 5.747170 3.761488 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708945 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821457 10.108616 7.363619 5.465907 42 H 11.090125 12.235556 13.915618 11.593427 9.509797 43 H 9.718458 11.143416 13.114941 11.547310 9.242504 44 H 6.059209 7.091792 9.038685 8.290300 6.108945 45 H 4.860852 5.513444 7.322381 6.659484 4.598419 46 H 5.801915 6.886817 8.469241 6.397730 4.060288 47 H 5.352701 6.962115 8.866994 7.550218 5.159908 48 H 6.692479 8.111260 9.929693 8.104831 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967131 4.508144 0.000000 45 H 4.571876 7.185464 6.066509 1.770685 0.000000 46 H 3.490951 6.390445 6.053687 4.763552 4.408174 47 H 4.893988 6.873574 5.987127 4.914530 4.827105 48 H 3.557199 5.135111 4.549724 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780559613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3096 759. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000210 -0.000000095 2 9 0.000000180 0.000000743 0.000000423 3 9 0.000000017 0.000000656 0.000000168 4 8 -0.000000038 0.000000152 -0.000000024 5 7 0.000000375 -0.000000214 0.000000651 6 7 0.000000213 -0.000000331 0.000000111 7 7 0.000000579 -0.000000092 0.000000758 8 7 -0.000000091 -0.000000068 -0.000000158 9 7 -0.000000386 -0.000001498 -0.000000609 10 6 0.000000425 -0.000000300 0.000000508 11 6 0.000000367 0.000000069 0.000000543 12 6 0.000000262 0.000000285 0.000000302 13 6 0.000000109 0.000000124 0.000000084 14 6 -0.000000039 0.000000409 -0.000000044 15 6 -0.000000189 0.000000486 -0.000000245 16 6 -0.000000143 0.000000168 -0.000000104 17 6 -0.000000102 -0.000000146 -0.000000170 18 6 -0.000000195 -0.000000220 -0.000000229 19 6 -0.000000646 -0.000001136 -0.000000840 20 6 -0.000000227 -0.000000505 -0.000000406 21 6 -0.000000209 -0.000000685 -0.000000265 22 6 -0.000000267 -0.000000982 -0.000000437 23 6 -0.000000275 -0.000001044 -0.000000482 24 6 -0.000000342 -0.000000791 -0.000000431 25 6 -0.000000312 -0.000000569 -0.000000418 26 6 0.000000091 0.000000489 0.000000177 27 6 -0.000000022 0.000000477 0.000000192 28 6 0.000000226 0.000000645 0.000000054 29 6 0.000000177 0.000000871 0.000000385 30 6 0.000000215 0.000000904 0.000000419 31 6 0.000000381 0.000000621 0.000000199 32 1 0.000000415 -0.000000584 0.000000493 33 1 0.000000448 0.000000285 0.000000658 34 1 -0.000000067 -0.000000043 -0.000000097 35 1 0.000000072 0.000000499 0.000000118 36 1 -0.000000181 -0.000000176 -0.000000224 37 1 -0.000000204 -0.000000658 -0.000000281 38 1 -0.000000312 -0.000001095 -0.000000474 39 1 -0.000000419 -0.000000817 -0.000000588 40 1 -0.000000289 -0.000000390 -0.000000406 41 1 0.000000013 0.000000275 0.000000022 42 1 0.000000258 0.000001027 0.000000365 43 1 0.000000350 0.000001053 0.000000487 44 1 0.000000323 0.000000251 0.000000467 45 1 0.000000188 -0.000000088 0.000000218 46 1 -0.000000264 0.000000405 -0.000000323 47 1 -0.000000249 0.000000617 -0.000000305 48 1 -0.000000161 0.000000707 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000450 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 0.000000063 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 3.14D-11 DEPred=-6.36D-12 R=-4.94D+00 Trust test=-4.94D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.92986792D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.602278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927011 6.670885 2 9 0 -1.997745 10.815105 2.821765 3 9 0 2.359730 9.388041 -0.061924 4 8 0 1.085625 8.421218 4.461223 5 7 0 1.126786 11.192971 5.092102 6 7 0 2.133711 10.914617 5.950845 7 7 0 2.715828 12.606093 4.574896 8 7 0 -0.490487 7.381930 6.489618 9 7 0 3.766030 4.254111 11.994225 10 6 0 3.058731 11.785195 5.601470 11 6 0 1.495583 12.200631 4.282512 12 6 0 -0.102796 10.427980 5.112377 13 6 0 -0.055571 9.191718 4.175584 14 6 0 -1.349483 8.336410 4.371339 15 6 0 -1.363224 7.113827 3.443052 16 6 0 -1.475577 7.878467 5.801364 17 6 0 -2.192681 7.231306 8.033131 18 6 0 -0.873241 7.015041 7.765428 19 6 0 2.984001 4.723231 11.281825 20 6 0 0.122007 6.432874 8.683172 21 6 0 -0.114172 6.374089 10.060768 22 6 0 0.817817 5.812363 10.915238 23 6 0 2.013694 5.303882 10.399550 24 6 0 2.264852 5.364943 9.026435 25 6 0 1.323790 5.925838 8.179845 26 6 0 0.065314 9.651159 2.725981 27 6 0 1.174693 9.300932 1.960733 28 6 0 1.276521 9.742012 0.653127 29 6 0 0.310457 10.530618 0.055145 30 6 0 -0.801521 10.887500 0.807249 31 6 0 -0.900502 10.445501 2.113016 32 1 0 4.012376 11.835248 6.107932 33 1 0 0.851193 12.602872 3.514254 34 1 0 0.925573 7.985632 5.320484 35 1 0 -2.207846 8.969392 4.137413 36 1 0 -2.742840 7.006203 8.933917 37 1 0 -1.027369 6.785445 10.475275 38 1 0 0.628370 5.772759 11.981485 39 1 0 3.192749 4.971158 8.628319 40 1 0 1.513393 5.968281 7.114595 41 1 0 1.952435 8.686497 2.392877 42 1 0 0.429435 10.854632 -0.971492 43 1 0 -1.592422 11.502748 0.395419 44 1 0 -0.928557 11.082692 4.834588 45 1 0 -0.245184 10.104465 6.142793 46 1 0 -0.478102 6.499637 3.616346 47 1 0 -2.251525 6.506137 3.627324 48 1 0 -1.372650 7.422599 2.396452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797598 0.000000 5 N 5.476905 3.880710 5.598385 2.842941 0.000000 6 N 5.963146 5.183625 6.207649 3.087797 1.352338 7 N 7.660957 5.338434 5.655331 4.492623 2.188487 8 N 2.551573 5.245156 7.420978 2.771035 4.369514 9 N 9.342947 12.664982 13.178985 9.016400 10.136700 10 C 7.242511 5.851136 6.189425 4.063207 2.083890 11 C 6.630853 4.031973 5.247051 3.805780 1.344183 12 C 4.116104 2.997933 5.823994 2.421454 1.448272 13 C 4.044525 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994220 5.875203 2.438241 3.848551 15 C 3.699057 3.806320 5.596185 2.956823 5.055584 16 C 1.735330 4.215983 7.167045 2.941141 4.273321 17 C 1.718774 6.327713 9.534457 4.992164 5.946705 18 C 2.540405 6.335992 8.794923 4.090508 5.348072 19 C 8.188605 11.554278 12.281319 7.987462 9.144367 20 C 3.985330 7.619278 9.498269 4.765178 6.046808 21 C 4.700652 8.699059 10.847718 6.081542 7.032015 22 C 6.073184 9.922657 11.647363 6.966502 7.934438 23 C 6.759170 10.192549 11.235770 6.770733 7.977278 24 C 6.291677 9.293650 9.939446 5.618946 7.123207 25 C 4.977415 7.977879 8.999265 4.484617 6.108654 26 C 5.271427 2.370688 3.620220 2.358994 3.017024 27 C 6.426982 3.619180 2.345856 2.652222 3.658904 28 C 7.589225 4.071282 1.345338 4.035162 4.672494 29 C 7.832705 3.614266 2.349193 4.946107 5.145488 30 C 6.919358 2.344028 3.605184 4.795351 4.708678 31 C 5.605977 1.357526 4.059273 3.681915 3.680158 32 H 8.027232 6.925398 6.840116 4.788854 3.125870 33 H 6.817601 3.433963 5.039828 4.293942 2.133865 34 H 4.129607 4.774443 5.744029 0.976566 3.221749 35 H 2.845340 2.276341 6.218717 3.354444 4.120134 36 H 2.454348 7.240255 10.612941 6.055114 6.874778 37 H 4.424466 8.703792 11.370070 6.580981 7.283214 38 H 6.770435 10.780640 12.692973 7.986098 8.780131 39 H 7.115404 9.736992 9.783818 5.805823 7.448757 40 H 4.918655 7.365336 7.994590 3.638718 5.615810 41 H 6.570628 4.507643 2.585363 2.258271 3.774907 42 H 8.864405 4.503506 2.589255 5.988863 6.112932 43 H 7.354129 2.554271 4.505625 5.761816 5.435889 44 H 4.186243 2.294826 6.136816 3.358537 2.074345 45 H 3.532789 3.821741 6.767374 2.726178 2.042326 46 H 4.196414 4.643699 5.470451 2.617544 5.175027 47 H 3.436251 4.390960 6.571118 3.936939 5.960282 48 H 4.593227 3.475735 4.882339 3.362088 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433573 6.421721 0.000000 9 N 9.140528 11.220739 7.629017 0.000000 10 C 1.317434 1.358423 5.724902 9.903778 0.000000 11 C 2.200994 1.318668 5.660006 11.303655 2.087024 12 C 2.437582 3.602458 3.365341 10.022191 3.475126 13 C 3.303466 4.415661 2.969720 10.005786 4.296295 14 C 4.612442 5.899015 2.477097 10.046991 5.730592 15 C 5.741391 6.934315 3.180426 10.373514 6.784846 16 C 4.718846 6.436035 1.300248 8.886053 5.988525 17 C 6.051476 8.058610 2.302734 7.749851 7.363981 18 C 5.247967 7.370263 1.381593 6.857718 6.549617 19 C 8.214353 10.353470 6.488913 1.157220 9.063297 20 C 5.621262 7.855857 2.467293 5.384142 6.838756 21 C 6.523867 8.771635 3.729674 4.825820 7.696280 22 C 7.239459 9.484575 4.874558 3.504900 8.302563 23 C 7.161405 9.367064 5.086922 2.591465 8.131488 24 C 6.346285 8.511982 4.253889 3.506460 7.319854 25 C 5.523796 7.717464 2.875530 4.827909 6.632504 26 C 4.034146 4.378966 4.429817 11.345650 4.667236 27 C 4.409613 4.486985 5.192899 11.526335 4.793342 28 C 5.493231 5.065060 6.538878 12.842711 5.642425 29 C 6.183121 5.524632 7.208203 13.923978 6.315750 30 C 5.922237 5.433274 6.683942 13.784513 6.220286 31 C 4.914819 4.879226 5.358006 12.559782 5.444228 32 H 2.098004 2.150684 6.344565 9.601186 1.080948 33 H 3.229866 2.145189 6.157202 12.251857 3.146155 34 H 3.230465 5.010946 1.933018 8.156670 4.366463 35 H 5.091321 6.136738 3.316960 10.938490 6.148906 36 H 6.924967 8.953038 3.344975 7.700967 8.222055 37 H 6.892964 9.094281 4.065648 5.629523 8.089975 38 H 8.066807 10.291234 5.831113 3.485881 9.097287 39 H 6.604175 8.657363 4.894088 3.488858 7.457270 40 H 5.119116 7.208084 2.530718 5.641236 6.205974 41 H 4.201965 4.550517 4.945003 10.729448 4.595746 42 H 7.129298 6.249610 8.280946 14.926807 7.140236 43 H 6.715112 6.102984 7.438727 14.689726 6.986843 44 H 3.263703 3.958501 4.077582 10.951213 4.120689 45 H 2.520382 4.181392 2.755478 9.195420 3.746163 46 H 5.635911 6.957645 3.005709 9.656289 6.662359 47 H 6.638052 7.923506 3.472894 10.549295 7.743676 48 H 6.092820 6.951970 4.187346 11.338544 6.995822 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386897 1.551823 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895171 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976448 2.526698 1.506845 2.481720 17 C 7.236341 4.808030 4.826088 3.916754 4.665900 18 C 6.680746 4.390947 4.277088 3.673236 4.351181 19 C 10.349747 8.951791 8.927767 8.921264 9.276835 20 C 7.383735 5.363020 5.287826 4.937675 5.488940 21 C 8.362305 6.396932 6.525171 6.143802 6.775065 22 C 9.233763 7.471589 7.589847 7.341023 7.892041 23 C 9.233187 7.660947 7.624623 7.539663 7.941810 24 C 8.356028 6.823485 6.599948 6.600223 6.884453 25 C 7.388623 5.631500 5.348150 5.240416 5.573918 26 C 3.311837 2.515273 1.525466 2.537207 2.998827 27 C 3.728523 3.582608 2.535950 3.621159 3.663567 28 C 4.389217 4.717836 3.805916 4.764107 4.653955 29 C 4.697244 5.075126 4.347948 5.118543 5.094466 30 C 4.367889 4.385602 3.844190 4.417132 4.637195 31 C 3.678100 3.103677 2.557356 3.122479 3.617065 32 H 3.130480 4.461634 5.222108 6.633789 7.634820 33 H 1.080397 2.862560 3.591038 4.876501 5.919318 34 H 4.378186 2.658179 1.930824 2.489940 3.085998 35 H 4.917047 2.740304 2.164064 1.091867 2.153751 36 H 8.159772 5.769104 5.885543 4.952576 5.662554 37 H 8.604640 6.548555 6.813270 6.306130 7.047892 38 H 10.066965 8.330086 8.549219 8.270341 8.869597 39 H 8.604167 7.280067 6.942014 7.076628 7.227372 40 H 6.845670 5.148773 4.635728 4.618392 4.802856 41 H 4.016039 3.827848 2.732285 3.865170 3.817035 42 H 5.527472 6.121990 5.430737 6.168617 6.057676 43 H 5.013214 5.061997 4.689608 5.088483 5.348199 44 H 2.725991 1.089814 2.184531 2.816708 4.228144 45 H 3.299216 1.089354 2.176917 2.735606 4.181211 46 H 6.069641 4.220290 2.781830 2.168653 1.091192 47 H 6.848164 4.712034 3.512143 2.171897 1.091935 48 H 5.883330 4.245126 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295905 6.771166 27 C 4.878297 7.245453 6.566112 10.540954 7.384111 28 C 6.127902 8.532495 7.914712 11.877410 8.761559 29 C 6.575930 8.988850 8.556219 12.919440 9.553527 30 C 5.869396 8.216839 7.963500 12.729694 9.095425 31 C 4.530374 6.859194 6.612001 11.484807 7.766187 32 H 6.772571 7.962751 7.060520 8.854801 7.138100 33 H 5.741492 7.651088 7.229800 11.268219 8.081974 34 H 2.451173 4.201306 3.186774 7.100561 3.790046 35 H 2.120158 4.265887 4.331645 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742410 2.723920 4.581957 2.158009 38 H 6.859628 5.067069 4.644700 2.672083 3.401621 39 H 6.183639 5.870721 4.631880 2.673226 3.401334 40 H 3.782503 4.021682 2.686133 4.591148 2.147611 41 H 4.901220 7.149268 6.296230 9.786981 6.927993 42 H 7.639254 10.054214 9.631884 13.937849 10.623511 43 H 6.509478 8.771555 8.658740 13.616877 9.865584 44 H 3.391304 5.163513 5.013848 9.864974 6.126671 45 H 2.566224 3.952362 3.545693 8.111409 4.479837 46 H 2.769554 4.794070 4.199602 8.596589 5.102677 47 H 2.685486 4.465475 4.391191 9.443562 5.585752 48 H 3.436835 5.699227 5.407533 10.257526 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075602 9.032091 7.931288 6.723571 27 C 8.708511 9.616686 9.375179 8.161164 7.077489 28 C 10.088639 10.998340 10.734672 9.499885 8.439010 29 C 10.842949 11.851623 11.714372 10.535079 9.393699 30 C 10.318476 11.425879 11.450522 10.366112 9.137297 31 C 8.964456 10.094440 10.178184 9.144774 7.885508 32 H 7.904276 8.342094 8.066688 7.310017 6.814869 33 H 9.087713 10.044237 10.101186 9.207073 8.159281 34 H 5.113554 6.002998 5.845742 4.732415 3.546445 35 H 6.797441 8.066002 8.394744 7.543183 6.170651 36 H 2.929036 4.246077 5.260285 5.270604 4.274727 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065244 8.692103 7.425255 6.442470 42 H 11.919796 12.917804 12.752305 11.552661 10.432633 43 H 11.041166 12.200670 12.309048 11.271453 10.010170 44 H 7.081463 8.234106 8.545191 7.775737 6.546522 45 H 5.411414 6.506024 6.802066 6.089231 4.906341 46 H 6.455911 7.444836 7.324667 6.170931 4.939796 47 H 6.780480 7.938254 8.093242 7.130945 5.817651 48 H 7.837402 8.942076 8.944600 7.837221 6.554289 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392661 2.374797 2.713964 2.389246 1.382095 32 H 5.638008 5.628007 6.451467 7.214049 7.222816 33 H 3.154613 3.663453 4.068349 4.068423 3.605806 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761196 4.036016 4.987785 5.044223 4.092295 36 H 7.308898 8.320946 9.602676 10.028794 9.212812 37 H 8.334136 9.147359 10.513029 11.153260 10.504693 38 H 10.051038 10.637761 12.021097 12.844294 12.372094 39 H 8.156031 8.202207 9.488765 10.616709 10.588977 40 H 5.909353 6.146835 7.486502 8.491043 8.327073 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735560 3.982132 4.913696 4.968201 4.034067 45 H 3.460707 4.489024 5.708185 6.127789 5.421317 46 H 3.319660 3.649663 4.729944 5.436247 5.220054 47 H 4.008906 4.725185 5.635942 5.959921 5.408481 48 H 2.672604 3.194831 3.928991 4.239617 3.854516 31 32 33 34 35 31 C 0.000000 32 H 6.482833 0.000000 33 H 3.112258 4.160468 0.000000 34 H 4.435466 4.996796 4.958519 0.000000 35 H 2.825992 7.126516 4.790430 3.490810 0.000000 36 H 7.857969 8.771477 8.579774 5.241511 5.210257 37 H 9.129046 8.365000 9.264301 5.641480 6.806735 38 H 11.025364 9.094168 10.880905 7.025245 8.932640 39 H 9.443109 7.357980 9.480486 5.016863 8.082112 40 H 7.133595 6.455973 7.577517 2.762982 5.631864 41 H 3.363282 5.287686 4.219977 3.180651 4.520108 42 H 3.383830 7.994831 4.832818 6.932984 6.050643 43 H 2.132291 8.009815 4.112014 6.554897 4.560609 44 H 2.795310 5.157573 2.687329 3.642208 2.566841 45 H 4.096932 4.596046 3.788574 2.556622 3.026877 46 H 4.243615 7.405481 6.247153 2.661310 3.059937 47 H 4.431363 8.590069 6.841770 3.892255 2.515894 48 H 3.072653 7.889554 5.747189 3.761488 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708940 2.456761 0.000000 39 H 6.282198 4.950987 4.296781 0.000000 40 H 4.743704 4.291549 4.950567 2.471002 0.000000 41 H 8.225217 8.821473 10.108631 7.363617 5.465901 42 H 11.090124 12.235564 13.915625 11.593426 9.509794 43 H 9.718453 11.143417 13.114939 11.547302 9.242496 44 H 6.059198 7.091787 9.038670 8.290260 6.108908 45 H 4.860853 5.513448 7.322370 6.659434 4.598370 46 H 5.801914 6.886819 8.469250 6.397755 4.060312 47 H 5.352699 6.962112 8.866998 7.550247 5.159937 48 H 6.692477 8.111261 9.929698 8.104850 5.718842 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967137 4.508147 0.000000 45 H 4.571873 7.185465 6.066511 1.770685 0.000000 46 H 3.490952 6.390450 6.053693 4.763551 4.408171 47 H 4.893987 6.873576 5.987132 4.914528 4.827106 48 H 3.557196 5.135115 4.549731 4.420182 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302376 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4784172593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000005 -0.000008 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1111 588. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000154 -0.000000095 2 9 0.000000237 0.000000714 0.000000381 3 9 -0.000000034 0.000000671 0.000000219 4 8 -0.000000097 0.000000135 -0.000000202 5 7 0.000000612 0.000000037 0.000000373 6 7 0.000000202 -0.000000485 0.000000533 7 7 0.000000164 -0.000000318 0.000000421 8 7 0.000000028 -0.000000092 -0.000000126 9 7 -0.000000487 -0.000001492 -0.000000704 10 6 0.000000390 -0.000000160 0.000000594 11 6 0.000000551 0.000000296 0.000000386 12 6 0.000000166 0.000000351 0.000000412 13 6 0.000000128 -0.000000064 0.000000204 14 6 -0.000000047 0.000000421 -0.000000092 15 6 -0.000000182 0.000000450 -0.000000298 16 6 -0.000000157 0.000000251 -0.000000066 17 6 -0.000000094 -0.000000133 -0.000000126 18 6 -0.000000247 -0.000000196 -0.000000239 19 6 -0.000000340 -0.000001280 -0.000000561 20 6 -0.000000238 -0.000000494 -0.000000340 21 6 -0.000000236 -0.000000665 -0.000000286 22 6 -0.000000473 -0.000000827 -0.000000395 23 6 -0.000000299 -0.000001029 -0.000000595 24 6 -0.000000279 -0.000000878 -0.000000546 25 6 -0.000000394 -0.000000511 -0.000000442 26 6 0.000000273 0.000000425 0.000000171 27 6 0.000000031 0.000000483 0.000000130 28 6 0.000000270 0.000000632 0.000000020 29 6 0.000000230 0.000000822 0.000000420 30 6 0.000000190 0.000000913 0.000000376 31 6 0.000000092 0.000000736 0.000000273 32 1 0.000000390 -0.000000568 0.000000570 33 1 0.000000588 0.000000127 0.000000778 34 1 -0.000000139 -0.000000000 -0.000000055 35 1 0.000000092 0.000000530 0.000000084 36 1 -0.000000191 -0.000000196 -0.000000262 37 1 -0.000000139 -0.000000650 -0.000000297 38 1 -0.000000281 -0.000001087 -0.000000431 39 1 -0.000000414 -0.000000874 -0.000000595 40 1 -0.000000299 -0.000000437 -0.000000437 41 1 0.000000011 0.000000284 0.000000041 42 1 0.000000257 0.000001020 0.000000352 43 1 0.000000344 0.000001042 0.000000490 44 1 0.000000345 0.000000236 0.000000450 45 1 0.000000165 -0.000000066 0.000000276 46 1 -0.000000238 0.000000400 -0.000000301 47 1 -0.000000252 0.000000636 -0.000000302 48 1 -0.000000159 0.000000738 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000066 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.14D-11 DEPred=-1.60D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.50040470D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 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-0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.637274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927014 6.670890 2 9 0 -1.997751 10.815098 2.821753 3 9 0 2.359737 9.388034 -0.061918 4 8 0 1.085625 8.421232 4.461231 5 7 0 1.126779 11.192982 5.092103 6 7 0 2.133688 10.914646 5.950870 7 7 0 2.715830 12.606095 4.574897 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766029 4.254082 11.994213 10 6 0 3.058714 11.785219 5.601496 11 6 0 1.495591 12.200626 4.282499 12 6 0 -0.102804 10.427994 5.112373 13 6 0 -0.055573 9.191726 4.175586 14 6 0 -1.349483 8.336416 4.371343 15 6 0 -1.363221 7.113831 3.443057 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192677 7.231308 8.033135 18 6 0 -0.873237 7.015045 7.765431 19 6 0 2.984001 4.723210 11.281815 20 6 0 0.122011 6.432873 8.683172 21 6 0 -0.114159 6.374102 10.060770 22 6 0 0.817830 5.812370 10.915237 23 6 0 2.013696 5.303869 10.399544 24 6 0 2.264844 5.364916 9.026426 25 6 0 1.323783 5.925818 8.179839 26 6 0 0.065314 9.651160 2.725981 27 6 0 1.174695 9.300933 1.960737 28 6 0 1.276525 9.742006 0.653129 29 6 0 0.310459 10.530605 0.055141 30 6 0 -0.801522 10.887487 0.807240 31 6 0 -0.900504 10.445495 2.113008 32 1 0 4.012348 11.835283 6.107976 33 1 0 0.851216 12.602850 3.514220 34 1 0 0.925571 7.985646 5.320491 35 1 0 -2.207847 8.969395 4.137416 36 1 0 -2.742836 7.006201 8.933920 37 1 0 -1.027346 6.785474 10.475280 38 1 0 0.628391 5.772777 11.981486 39 1 0 3.192732 4.971114 8.628306 40 1 0 1.513378 5.968250 7.114587 41 1 0 1.952439 8.686503 2.392887 42 1 0 0.429439 10.854613 -0.971498 43 1 0 -1.592424 11.502729 0.395404 44 1 0 -0.928562 11.082705 4.834575 45 1 0 -0.245198 10.104484 6.142789 46 1 0 -0.478097 6.499644 3.616350 47 1 0 -2.251520 6.506139 3.627331 48 1 0 -1.372650 7.422602 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476905 3.880718 5.598388 2.842937 0.000000 6 N 5.963134 5.183635 6.207677 3.087811 1.352338 7 N 7.660956 5.338449 5.655331 4.492613 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369516 9 N 9.342946 12.664995 13.178976 9.016403 10.136720 10 C 7.242502 5.851149 6.189452 4.063212 2.083890 11 C 6.630858 4.031986 5.247035 3.805764 1.344183 12 C 4.116106 2.997935 5.823993 2.421454 1.448273 13 C 4.044525 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438241 3.848550 15 C 3.699057 3.806313 5.596183 2.956826 5.055584 16 C 1.735330 4.215986 7.167043 2.941139 4.273321 17 C 1.718774 6.327720 9.534454 4.992162 5.946707 18 C 2.540405 6.335999 8.794918 4.090506 5.348075 19 C 8.188604 11.554290 12.281310 7.987464 9.144385 20 C 3.985330 7.619286 9.498262 4.765176 6.046815 21 C 4.700653 8.699065 10.847707 6.081534 7.032012 22 C 6.073184 9.922664 11.647351 6.966497 7.934440 23 C 6.759169 10.192559 11.235761 6.770733 7.977293 24 C 6.291675 9.293663 9.939440 5.618953 7.123233 25 C 4.977412 7.977890 8.999260 4.484625 6.108678 26 C 5.271429 2.370688 3.620220 2.358993 3.017028 27 C 6.426981 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832707 3.614266 2.349193 4.946106 5.145494 30 C 6.919362 2.344028 3.605184 4.795350 4.708686 31 C 5.605981 1.357526 4.059273 3.681915 3.680165 32 H 8.027218 6.925412 6.840156 4.788865 3.125869 33 H 6.817613 3.433974 5.039785 4.293915 2.133864 34 H 4.129602 4.774443 5.744027 0.976566 3.221747 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240264 10.612939 6.055111 6.874781 37 H 4.424468 8.703794 11.370056 6.580968 7.283199 38 H 6.770437 10.780646 12.692959 7.986089 8.780127 39 H 7.115401 9.737007 9.783815 5.805836 7.448794 40 H 4.918652 7.365350 7.994590 3.638735 5.615846 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864408 4.503506 2.589255 5.988862 6.112939 43 H 7.354135 2.554271 4.505625 5.761816 5.435899 44 H 4.186254 2.294827 6.136812 3.358537 2.074346 45 H 3.532787 3.821739 6.767375 2.726181 2.042325 46 H 4.196415 4.643692 5.470443 2.617546 5.175026 47 H 3.436250 4.390955 6.571115 3.936941 5.960282 48 H 4.593226 3.475724 4.882339 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433572 6.421717 0.000000 9 N 9.140549 11.220752 7.629017 0.000000 10 C 1.317434 1.358423 5.724899 9.903794 0.000000 11 C 2.200994 1.318668 5.660005 11.303671 2.087024 12 C 2.437581 3.602458 3.365349 10.022214 3.475125 13 C 3.303475 4.415659 2.969721 10.005793 4.296302 14 C 4.612446 5.899014 2.477097 10.046992 5.730595 15 C 5.741401 6.934312 3.180425 10.373506 6.784853 16 C 4.718842 6.436032 1.300248 8.886053 5.988520 17 C 6.051466 8.058609 2.302734 7.749850 7.363972 18 C 5.247962 7.370261 1.381593 6.857718 6.549611 19 C 8.214371 10.353480 6.488914 1.157220 9.063310 20 C 5.621263 7.855856 2.467293 5.384142 6.838753 21 C 6.523851 8.771623 3.729673 4.825820 7.696261 22 C 7.239450 9.484567 4.874557 3.504900 8.302550 23 C 7.161419 9.367070 5.086922 2.591465 8.131496 24 C 6.346318 8.512002 4.253890 3.506461 7.319881 25 C 5.523826 7.717480 2.875532 4.827910 6.632527 26 C 4.034164 4.378969 4.429816 11.345654 4.667252 27 C 4.409637 4.486984 5.192895 11.526333 4.793363 28 C 5.493257 5.065064 6.538875 12.842707 5.642450 29 C 6.183145 5.524642 7.208201 13.923977 6.315775 30 C 5.922257 5.433288 6.683942 13.784518 6.220308 31 C 4.914835 4.879238 5.358007 12.559790 5.444246 32 H 2.098004 2.150684 6.344560 9.601201 1.080948 33 H 3.229866 2.145189 6.157200 12.251871 3.146155 34 H 3.230475 5.010937 1.933013 8.156673 4.366465 35 H 5.091320 6.136739 3.316961 10.938493 6.148906 36 H 6.924955 8.953040 3.344976 7.700965 8.222046 37 H 6.892930 9.094257 4.065645 5.629524 8.089939 38 H 8.066788 10.291220 5.831111 3.485881 9.097264 39 H 6.604226 8.657395 4.894090 3.488859 7.457316 40 H 5.119165 7.208114 2.530722 5.641237 6.206016 41 H 4.201990 4.550510 4.944997 10.729442 4.595765 42 H 7.129323 6.249622 8.280944 14.926805 7.140263 43 H 6.715129 6.103002 7.438729 14.689734 6.986865 44 H 3.263699 3.958503 4.077594 10.951241 4.120687 45 H 2.520376 4.181391 2.755489 9.195450 3.746159 46 H 5.635924 6.957638 3.005708 9.656280 6.662367 47 H 6.638058 7.923504 3.472891 10.549283 7.743681 48 H 6.092834 6.951969 4.187346 11.338538 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526698 1.506845 2.481720 17 C 7.236347 4.808037 4.826089 3.916754 4.665899 18 C 6.680749 4.390957 4.277090 3.673236 4.351179 19 C 10.349761 8.951813 8.927774 8.921265 9.276828 20 C 7.383740 5.363034 5.287829 4.937675 5.488936 21 C 8.362302 6.396937 6.525169 6.143800 6.775063 22 C 9.233764 7.471599 7.589847 7.341022 7.892038 23 C 9.233197 7.660966 7.624628 7.539663 7.941804 24 C 8.356047 6.823513 6.599959 6.600225 6.884444 25 C 7.388640 5.631526 5.348160 5.240418 5.573910 26 C 3.311830 2.515273 1.525467 2.537206 2.998824 27 C 3.728509 3.582608 2.535950 3.621158 3.663565 28 C 4.389206 4.717836 3.805916 4.764107 4.653951 29 C 4.697241 5.075127 4.347947 5.118542 5.094460 30 C 4.367893 4.385602 3.844191 4.417132 4.637188 31 C 3.678104 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633792 7.634831 33 H 1.080397 2.862559 3.591022 4.876494 5.919300 34 H 4.378174 2.658182 1.930824 2.489938 3.085999 35 H 4.917047 2.740302 2.164063 1.091867 2.153751 36 H 8.159782 5.769112 5.885545 4.952577 5.662552 37 H 8.604628 6.548550 6.813262 6.306128 7.047893 38 H 10.066960 8.330091 8.549216 8.270339 8.869595 39 H 8.604195 7.280101 6.942028 7.076630 7.227361 40 H 6.845696 5.148808 4.635745 4.618395 4.802844 41 H 4.016019 3.827847 2.732284 3.865169 3.817035 42 H 5.527469 6.121990 5.430737 6.168616 6.057670 43 H 5.013223 5.061998 4.689609 5.088483 5.348191 44 H 2.725996 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181212 46 H 6.069629 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883322 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540951 7.384107 28 C 6.127901 8.532494 7.914709 11.877405 8.761555 29 C 6.575929 8.988851 8.556218 12.919438 9.553525 30 C 5.869397 8.216843 7.963502 12.729699 9.095427 31 C 4.530375 6.859199 6.612005 11.484814 7.766190 32 H 6.772566 7.962736 7.060509 8.854812 7.138094 33 H 5.741492 7.651101 7.229806 11.268232 8.081981 34 H 2.451169 4.201301 3.186770 7.100564 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786974 6.927986 42 H 7.639254 10.054215 9.631883 13.937847 10.623509 43 H 6.509480 8.771561 8.658743 13.616883 9.865588 44 H 3.391314 5.163529 5.013864 9.865001 6.126690 45 H 2.566226 3.952369 3.545706 8.111439 4.479856 46 H 2.769555 4.794070 4.199601 8.596581 5.102673 47 H 2.685486 4.465472 4.391187 9.443551 5.585745 48 H 3.436835 5.699226 5.407531 10.257520 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075600 9.032093 7.931294 6.723577 27 C 8.708503 9.616678 9.375175 8.161165 7.077490 28 C 10.088632 10.998332 10.734667 9.499884 8.439010 29 C 10.842944 11.851619 11.714370 10.535080 9.393701 30 C 10.318475 11.425880 11.450526 10.366118 9.137303 31 C 8.964457 10.094442 10.178190 9.144783 7.885516 32 H 7.904248 8.342073 8.066693 7.310046 6.814894 33 H 9.087715 10.044242 10.101197 9.207087 8.159294 34 H 5.113546 6.002992 5.845743 4.732423 3.546453 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929041 4.246079 5.260283 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271303 9.065232 8.692095 7.425253 6.442469 42 H 11.919791 12.917799 12.752303 11.552660 10.432633 43 H 11.041168 12.200673 12.309053 11.271460 10.010177 44 H 7.081476 8.234122 8.545216 7.775768 6.546551 45 H 5.411423 6.506038 6.802093 6.089268 4.906376 46 H 6.455909 7.444832 7.324659 6.170920 4.939785 47 H 6.780479 7.938250 8.093231 7.130930 5.817637 48 H 7.837401 8.942073 8.944594 7.837214 6.554283 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638029 5.628037 6.451503 7.214083 7.222844 33 H 3.154589 3.663414 4.068311 4.068396 3.605794 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308900 8.320945 9.602676 10.028796 9.212817 37 H 8.334129 9.147348 10.513018 11.153252 10.504690 38 H 10.051034 10.637751 12.021087 12.844288 12.372093 39 H 8.156041 8.202211 9.488767 10.616713 10.588985 40 H 5.909364 6.146841 7.486506 8.491047 8.327081 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913693 4.968197 4.034065 45 H 3.460708 4.489026 5.708187 6.127789 5.421316 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008903 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194831 3.928989 4.239610 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482854 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996802 4.958500 0.000000 35 H 2.825994 7.126517 4.790431 3.490808 0.000000 36 H 7.857974 8.771460 8.579792 5.241506 5.210259 37 H 9.129043 8.364953 9.264298 5.641467 6.806733 38 H 11.025365 9.094134 10.880908 7.025237 8.932640 39 H 9.443120 7.358032 9.480504 5.016877 8.082116 40 H 7.133606 6.456020 7.577534 2.763002 5.631868 41 H 3.363282 5.287715 4.219935 3.180649 4.520109 42 H 3.383830 7.994868 4.832793 6.932983 6.050646 43 H 2.132291 8.009841 4.112013 6.554896 4.560612 44 H 2.795309 5.157569 2.687338 3.642211 2.566842 45 H 4.096931 4.596040 3.788579 2.556629 3.026869 46 H 4.243607 7.405494 6.247129 2.661312 3.059937 47 H 4.431359 8.590077 6.841757 3.892254 2.515895 48 H 3.072644 7.889571 5.747168 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821457 10.108617 7.363619 5.465906 42 H 11.090126 12.235556 13.915619 11.593428 9.509797 43 H 9.718461 11.143416 13.114941 11.547311 9.242505 44 H 6.059216 7.091791 9.038682 8.290295 6.108942 45 H 4.860860 5.513444 7.322379 6.659478 4.598414 46 H 5.801913 6.886820 8.469248 6.397741 4.060298 47 H 5.352695 6.962115 8.866996 7.550227 5.159916 48 H 6.692475 8.111261 9.929697 8.104841 5.718833 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967133 4.508146 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763553 4.408175 47 H 4.893986 6.873572 5.987126 4.914531 4.827105 48 H 3.557200 5.135109 4.549720 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778248985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 0.000005 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1520. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 0.000000230 -0.000000081 2 9 0.000000305 0.000000700 0.000000374 3 9 0.000000127 0.000000628 0.000000082 4 8 0.000000056 0.000000054 0.000000116 5 7 0.000000155 -0.000000214 0.000000528 6 7 0.000000290 -0.000000144 0.000000151 7 7 0.000000680 -0.000000017 0.000000763 8 7 -0.000000233 -0.000000046 -0.000000139 9 7 -0.000000561 -0.000001394 -0.000000785 10 6 0.000000394 -0.000000446 0.000000505 11 6 0.000000452 -0.000000112 0.000000752 12 6 0.000000324 0.000000022 0.000000247 13 6 0.000000048 0.000000394 0.000000080 14 6 -0.000000052 0.000000416 0.000000019 15 6 -0.000000203 0.000000532 -0.000000184 16 6 -0.000000012 0.000000065 -0.000000090 17 6 -0.000000123 -0.000000116 -0.000000229 18 6 -0.000000071 -0.000000253 -0.000000272 19 6 -0.000000177 -0.000001432 -0.000000384 20 6 -0.000000250 -0.000000496 -0.000000298 21 6 -0.000000265 -0.000000664 -0.000000488 22 6 -0.000000407 -0.000000908 -0.000000396 23 6 -0.000000436 -0.000000942 -0.000000618 24 6 -0.000000381 -0.000000755 -0.000000692 25 6 -0.000000332 -0.000000541 -0.000000406 26 6 0.000000010 0.000000551 0.000000142 27 6 0.000000113 0.000000440 0.000000133 28 6 0.000000086 0.000000653 0.000000261 29 6 0.000000137 0.000000926 0.000000283 30 6 0.000000292 0.000000855 0.000000426 31 6 0.000000254 0.000000689 0.000000285 32 1 0.000000428 -0.000000541 0.000000475 33 1 0.000000396 0.000000333 0.000000555 34 1 -0.000000015 -0.000000083 -0.000000082 35 1 0.000000018 0.000000514 0.000000090 36 1 -0.000000148 -0.000000174 -0.000000207 37 1 -0.000000177 -0.000000658 -0.000000254 38 1 -0.000000289 -0.000001103 -0.000000394 39 1 -0.000000375 -0.000000850 -0.000000570 40 1 -0.000000286 -0.000000392 -0.000000383 41 1 -0.000000008 0.000000305 0.000000007 42 1 0.000000248 0.000001025 0.000000377 43 1 0.000000341 0.000001047 0.000000494 44 1 0.000000241 0.000000266 0.000000381 45 1 0.000000200 -0.000000037 0.000000232 46 1 -0.000000256 0.000000391 -0.000000326 47 1 -0.000000256 0.000000597 -0.000000312 48 1 -0.000000150 0.000000688 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000051 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.46D-11 DEPred=-1.64D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.01560572D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 0.00000 0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00000 -0.00000 1.25574 D6 -0.85315 0.00000 0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 -0.00000 0.00000 -0.00000 -0.00000 -2.95112 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.711742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927008 6.670886 2 9 0 -1.997748 10.815104 2.821760 3 9 0 2.359731 9.388036 -0.061923 4 8 0 1.085624 8.421223 4.461226 5 7 0 1.126785 11.192973 5.092104 6 7 0 2.133701 10.914624 5.950858 7 7 0 2.715833 12.606090 4.574902 8 7 0 -0.490486 7.381934 6.489619 9 7 0 3.766032 4.254105 11.994221 10 6 0 3.058726 11.785199 5.601485 11 6 0 1.495591 12.200627 4.282510 12 6 0 -0.102799 10.427985 5.112374 13 6 0 -0.055573 9.191721 4.175584 14 6 0 -1.349484 8.336413 4.371341 15 6 0 -1.363227 7.113830 3.443053 16 6 0 -1.475577 7.878469 5.801365 17 6 0 -2.192680 7.231304 8.033131 18 6 0 -0.873240 7.015042 7.765429 19 6 0 2.984004 4.723227 11.281822 20 6 0 0.122009 6.432875 8.683171 21 6 0 -0.114168 6.374092 10.060768 22 6 0 0.817822 5.812365 10.915237 23 6 0 2.013697 5.303880 10.399548 24 6 0 2.264852 5.364939 9.026431 25 6 0 1.323790 5.925836 8.179843 26 6 0 0.065313 9.651159 2.725980 27 6 0 1.174693 9.300931 1.960733 28 6 0 1.276522 9.742009 0.653127 29 6 0 0.310457 10.530612 0.055142 30 6 0 -0.801522 10.887495 0.807245 31 6 0 -0.900503 10.445499 2.113012 32 1 0 4.012366 11.835254 6.107957 33 1 0 0.851209 12.602862 3.514242 34 1 0 0.925572 7.985638 5.320487 35 1 0 -2.207847 8.969395 4.137415 36 1 0 -2.742839 7.006198 8.933917 37 1 0 -1.027363 6.785450 10.475276 38 1 0 0.628376 5.772762 11.981485 39 1 0 3.192747 4.971151 8.628314 40 1 0 1.513391 5.968277 7.114592 41 1 0 1.952435 8.686498 2.392880 42 1 0 0.429436 10.854623 -0.971495 43 1 0 -1.592423 11.502741 0.395412 44 1 0 -0.928557 11.082699 4.834581 45 1 0 -0.245192 10.104473 6.142790 46 1 0 -0.478104 6.499640 3.616345 47 1 0 -2.251527 6.506140 3.627326 48 1 0 -1.372654 7.422602 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797598 0.000000 5 N 5.476907 3.880715 5.598387 2.842938 0.000000 6 N 5.963141 5.183631 6.207663 3.087801 1.352338 7 N 7.660959 5.338444 5.655336 4.492618 2.188487 8 N 2.551573 5.245158 7.420976 2.771033 4.369512 9 N 9.342947 12.664987 13.178981 9.016401 10.136702 10 C 7.242508 5.851144 6.189441 4.063208 2.083890 11 C 6.630859 4.031982 5.247046 3.805772 1.344183 12 C 4.116108 2.997933 5.823993 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994220 5.875203 2.438242 3.848550 15 C 3.699055 3.806317 5.596185 2.956826 5.055584 16 C 1.735330 4.215985 7.167044 2.941140 4.273321 17 C 1.718774 6.327718 9.534456 4.992163 5.946706 18 C 2.540405 6.335996 8.794920 4.090507 5.348071 19 C 8.188605 11.554282 12.281315 7.987462 9.144368 20 C 3.985330 7.619281 9.498266 4.765177 6.046807 21 C 4.700652 8.699063 10.847714 6.081539 7.032013 22 C 6.073184 9.922661 11.647358 6.966500 7.934437 23 C 6.759170 10.192553 11.235766 6.770732 7.977279 24 C 6.291676 9.293653 9.939441 5.618946 7.123209 25 C 4.977414 7.977882 8.999261 4.484617 6.108656 26 C 5.271429 2.370688 3.620220 2.358994 3.017027 27 C 6.426982 3.619180 2.345856 2.652222 3.658906 28 C 7.589226 4.071283 1.345338 4.035162 4.672497 29 C 7.832707 3.614266 2.349193 4.946107 5.145492 30 C 6.919361 2.344028 3.605184 4.795351 4.708683 31 C 5.605981 1.357526 4.059273 3.681915 3.680163 32 H 8.027226 6.925407 6.840138 4.788857 3.125870 33 H 6.817611 3.433972 5.039811 4.293930 2.133865 34 H 4.129606 4.774443 5.744029 0.976566 3.221745 35 H 2.845341 2.276341 6.218719 3.354444 4.120133 36 H 2.454348 7.240261 10.612940 6.055112 6.874780 37 H 4.424466 8.703795 11.370066 6.580977 7.283210 38 H 6.770436 10.780644 12.692969 7.986095 8.780129 39 H 7.115403 9.736996 9.783814 5.805824 7.448761 40 H 4.918654 7.365340 7.994586 3.638720 5.615814 41 H 6.570628 4.507643 2.585363 2.258271 3.774907 42 H 8.864408 4.503506 2.589255 5.988863 6.112938 43 H 7.354133 2.554271 4.505625 5.761816 5.435896 44 H 4.186253 2.294825 6.136813 3.358537 2.074345 45 H 3.532790 3.821739 6.767375 2.726180 2.042326 46 H 4.196413 4.643695 5.470447 2.617546 5.175026 47 H 3.436247 4.390958 6.571117 3.936941 5.960282 48 H 4.593225 3.475729 4.882340 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421716 0.000000 9 N 9.140528 11.220734 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903773 0.000000 11 C 2.200994 1.318668 5.660003 11.303654 2.087024 12 C 2.437582 3.602458 3.365343 10.022199 3.475126 13 C 3.303469 4.415661 2.969720 10.005788 4.296298 14 C 4.612442 5.899016 2.477098 10.046992 5.730593 15 C 5.741395 6.934315 3.180427 10.373514 6.784849 16 C 4.718842 6.436034 1.300248 8.886053 5.988521 17 C 6.051470 8.058609 2.302734 7.749851 7.363975 18 C 5.247961 7.370259 1.381593 6.857719 6.549610 19 C 8.214352 10.353464 6.488914 1.157220 9.063291 20 C 5.621256 7.855851 2.467293 5.384142 6.838748 21 C 6.523857 8.771627 3.729674 4.825820 7.696268 22 C 7.239451 9.484567 4.874558 3.504900 8.302551 23 C 7.161402 9.367057 5.086923 2.591465 8.131480 24 C 6.346286 8.511978 4.253889 3.506461 7.319851 25 C 5.523797 7.717459 2.875531 4.827910 6.632501 26 C 4.034155 4.378970 4.429816 11.345651 4.667245 27 C 4.409625 4.486988 5.192897 11.526334 4.793354 28 C 5.493244 5.065066 6.538877 12.842708 5.642440 29 C 6.183134 5.524642 7.208202 13.923977 6.315766 30 C 5.922248 5.433286 6.683942 13.784515 6.220300 31 C 4.914828 4.879236 5.358007 12.559785 5.444239 32 H 2.098004 2.150684 6.344558 9.601178 1.080948 33 H 3.229866 2.145189 6.157200 12.251856 3.146155 34 H 3.230465 5.010939 1.933015 8.156671 4.366460 35 H 5.091319 6.136740 3.316960 10.938492 6.148906 36 H 6.924960 8.953039 3.344975 7.700966 8.222050 37 H 6.892950 9.094272 4.065647 5.629524 8.089959 38 H 8.066797 10.291225 5.831113 3.485881 9.097273 39 H 6.604182 8.657360 4.894088 3.488859 7.457272 40 H 5.119122 7.208083 2.530719 5.641237 6.205976 41 H 4.201976 4.550516 4.945000 10.729445 4.595756 42 H 7.129312 6.249621 8.280945 14.926805 7.140253 43 H 6.715122 6.102998 7.438728 14.689729 6.986857 44 H 3.263702 3.958502 4.077588 10.951224 4.120689 45 H 2.520380 4.181391 2.755482 9.195432 3.746161 46 H 5.635916 6.957643 3.005711 9.656289 6.662363 47 H 6.638053 7.923507 3.472895 10.549294 7.743678 48 H 6.092826 6.951972 4.187347 11.338546 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386895 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895170 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976451 2.526699 1.506845 2.481720 17 C 7.236344 4.808035 4.826089 3.916754 4.665899 18 C 6.680746 4.390951 4.277089 3.673236 4.351181 19 C 10.349746 8.951798 8.927769 8.921266 9.276836 20 C 7.383733 5.363025 5.287827 4.937675 5.488940 21 C 8.362302 6.396935 6.525171 6.143801 6.775065 22 C 9.233761 7.471594 7.589848 7.341023 7.892041 23 C 9.233184 7.660953 7.624624 7.539663 7.941810 24 C 8.356026 6.823493 6.599950 6.600224 6.884452 25 C 7.388621 5.631507 5.348152 5.240417 5.573918 26 C 3.311837 2.515273 1.525467 2.537207 2.998826 27 C 3.728519 3.582608 2.535950 3.621159 3.663566 28 C 4.389215 4.717836 3.805916 4.764107 4.653953 29 C 4.697247 5.075127 4.347948 5.118543 5.094463 30 C 4.367895 4.385602 3.844190 4.417132 4.637191 31 C 3.678105 3.103677 2.557356 3.122479 3.617062 32 H 3.130481 4.461634 5.222112 6.633790 7.634825 33 H 1.080397 2.862559 3.591032 4.876500 5.919313 34 H 4.378179 2.658180 1.930824 2.489940 3.086001 35 H 4.917049 2.740303 2.164064 1.091867 2.153751 36 H 8.159777 5.769110 5.885545 4.952576 5.662552 37 H 8.604637 6.548556 6.813268 6.306130 7.047892 38 H 10.066962 8.330090 8.549219 8.270341 8.869597 39 H 8.604166 7.280075 6.942017 7.076629 7.227372 40 H 6.845669 5.148781 4.635731 4.618393 4.802855 41 H 4.016031 3.827847 2.732284 3.865170 3.817036 42 H 5.527475 6.121990 5.430737 6.168617 6.057674 43 H 5.013223 5.061997 4.689608 5.088483 5.348195 44 H 2.725993 1.089814 2.184531 2.816710 4.228145 45 H 3.299216 1.089354 2.176918 2.735604 4.181211 46 H 6.069637 4.220290 2.781830 2.168653 1.091192 47 H 6.848163 4.712035 3.512143 2.171897 1.091935 48 H 5.883329 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716853 1.398931 22 C 5.973286 4.402618 3.771925 2.452132 2.418947 23 C 6.320350 5.196970 4.266270 1.434246 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295906 6.771167 27 C 4.878297 7.245452 6.566110 10.540952 7.384109 28 C 6.127902 8.532495 7.914711 11.877407 8.761557 29 C 6.575930 8.988851 8.556219 12.919439 9.553526 30 C 5.869397 8.216842 7.963501 12.729696 9.095426 31 C 4.530375 6.859197 6.612003 11.484810 7.766188 32 H 6.772567 7.962742 7.060510 8.854792 7.138089 33 H 5.741494 7.651095 7.229802 11.268219 8.081974 34 H 2.451172 4.201304 3.186772 7.100562 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742411 2.723920 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672084 3.401621 39 H 6.183639 5.870720 4.631880 2.673227 3.401334 40 H 3.782503 4.021680 2.686133 4.591149 2.147611 41 H 4.901219 7.149266 6.296227 9.786978 6.927990 42 H 7.639254 10.054215 9.631884 13.937848 10.623510 43 H 6.509480 8.771559 8.658742 13.616879 9.865586 44 H 3.391311 5.163524 5.013857 9.864985 6.126680 45 H 2.566225 3.952367 3.545699 8.111421 4.479845 46 H 2.769555 4.794069 4.199603 8.596590 5.102678 47 H 2.685485 4.465472 4.391190 9.443561 5.585751 48 H 3.436835 5.699226 5.407533 10.257527 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075601 9.032091 7.931288 6.723571 27 C 8.708508 9.616683 9.375176 8.161162 7.077487 28 C 10.088637 10.998337 10.734669 9.499882 8.439008 29 C 10.842947 11.851622 11.714370 10.535078 9.393698 30 C 10.318476 11.425880 11.450523 10.366113 9.137298 31 C 8.964458 10.094441 10.178186 9.144776 7.885510 32 H 7.904258 8.342078 8.066677 7.310012 6.814865 33 H 9.087713 10.044237 10.101185 9.207070 8.159280 34 H 5.113551 6.002996 5.845742 4.732415 3.546446 35 H 6.797441 8.066002 8.394745 7.543184 6.170651 36 H 2.929038 4.246077 5.260284 5.270603 4.274726 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271310 9.065239 8.692099 7.425251 6.442467 42 H 11.919794 12.917803 12.752303 11.552659 10.432631 43 H 11.041168 12.200672 12.309050 11.271454 10.010171 44 H 7.081472 8.234115 8.545201 7.775748 6.546532 45 H 5.411419 6.506031 6.802077 6.089243 4.906352 46 H 6.455912 7.444837 7.324667 6.170931 4.939796 47 H 6.780480 7.938253 8.093240 7.130943 5.817650 48 H 7.837402 8.942076 8.944600 7.837221 6.554290 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638019 5.628023 6.451487 7.214068 7.222833 33 H 3.154606 3.663438 4.068335 4.068415 3.605806 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761197 4.036018 4.987787 5.044225 4.092297 36 H 7.308900 8.320946 9.602677 10.028796 9.212816 37 H 8.334135 9.147356 10.513026 11.153259 10.504694 38 H 10.051038 10.637758 12.021094 12.844293 12.372095 39 H 8.156032 8.202206 9.488762 10.616708 10.588977 40 H 5.909354 6.146834 7.486501 8.491041 8.327074 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913693 4.968198 4.034065 45 H 3.460707 4.489025 5.708186 6.127789 5.421316 46 H 3.319657 3.649660 4.729939 5.436242 5.220049 47 H 4.008905 4.725185 5.635941 5.959919 5.408479 48 H 2.672603 3.194832 3.928991 4.239614 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482845 0.000000 33 H 3.112259 4.160468 0.000000 34 H 4.435466 4.996795 4.958509 0.000000 35 H 2.825994 7.126516 4.790433 3.490810 0.000000 36 H 7.857973 8.771467 8.579784 5.241509 5.210258 37 H 9.129047 8.364978 9.264303 5.641476 6.806734 38 H 11.025366 9.094148 10.880906 7.025243 8.932640 39 H 9.443111 7.357981 9.480483 5.016865 8.082113 40 H 7.133597 6.455975 7.577515 2.762986 5.631865 41 H 3.363282 5.287700 4.219960 3.180650 4.520109 42 H 3.383830 7.994852 4.832812 6.932984 6.050646 43 H 2.132291 8.009831 4.112019 6.554897 4.560612 44 H 2.795308 5.157572 2.687333 3.642209 2.566842 45 H 4.096931 4.596043 3.788576 2.556625 3.026871 46 H 4.243611 7.405486 6.247144 2.661314 3.059937 47 H 4.431361 8.590072 6.841767 3.892256 2.515894 48 H 3.072649 7.889563 5.747183 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821468 10.108626 7.363614 5.465899 42 H 11.090126 12.235563 13.915624 11.593424 9.509792 43 H 9.718458 11.143419 13.114942 11.547303 9.242497 44 H 6.059211 7.091794 9.038678 8.290270 6.108918 45 H 4.860858 5.513450 7.322376 6.659448 4.598383 46 H 5.801913 6.886821 8.469251 6.397755 4.060312 47 H 5.352695 6.962112 8.866998 7.550244 5.159935 48 H 6.692475 8.111261 9.929699 8.104850 5.718842 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967133 4.508145 0.000000 45 H 4.571875 7.185464 6.066510 1.770685 0.000000 46 H 3.490950 6.390445 6.053688 4.763552 4.408173 47 H 4.893988 6.873575 5.987129 4.914530 4.827104 48 H 3.557199 5.135112 4.549725 4.420181 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781428346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 -0.000004 0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000167 -0.000000069 2 9 0.000000225 0.000000714 0.000000393 3 9 0.000000025 0.000000658 0.000000164 4 8 -0.000000105 0.000000062 -0.000000119 5 7 0.000000436 0.000000117 0.000000275 6 7 0.000000322 -0.000000405 0.000000631 7 7 0.000000301 -0.000000259 0.000000478 8 7 -0.000000073 -0.000000054 -0.000000219 9 7 -0.000000409 -0.000001526 -0.000000638 10 6 0.000000393 -0.000000315 0.000000553 11 6 0.000000428 0.000000218 0.000000455 12 6 0.000000149 0.000000153 0.000000365 13 6 0.000000107 0.000000145 0.000000145 14 6 -0.000000003 0.000000378 -0.000000059 15 6 -0.000000172 0.000000533 -0.000000239 16 6 -0.000000097 0.000000250 -0.000000136 17 6 -0.000000175 -0.000000119 -0.000000154 18 6 -0.000000261 -0.000000195 -0.000000209 19 6 -0.000000630 -0.000001116 -0.000000825 20 6 -0.000000227 -0.000000493 -0.000000349 21 6 -0.000000183 -0.000000712 -0.000000218 22 6 -0.000000192 -0.000000972 -0.000000449 23 6 -0.000000363 -0.000001008 -0.000000469 24 6 -0.000000341 -0.000000851 -0.000000392 25 6 -0.000000260 -0.000000584 -0.000000438 26 6 0.000000224 0.000000401 0.000000212 27 6 0.000000017 0.000000490 0.000000108 28 6 0.000000138 0.000000669 0.000000139 29 6 0.000000286 0.000000820 0.000000351 30 6 0.000000248 0.000000910 0.000000328 31 6 0.000000203 0.000000654 0.000000382 32 1 0.000000376 -0.000000551 0.000000542 33 1 0.000000565 0.000000172 0.000000734 34 1 -0.000000101 -0.000000002 -0.000000133 35 1 0.000000079 0.000000517 0.000000087 36 1 -0.000000168 -0.000000202 -0.000000237 37 1 -0.000000188 -0.000000620 -0.000000281 38 1 -0.000000286 -0.000001069 -0.000000501 39 1 -0.000000437 -0.000000863 -0.000000592 40 1 -0.000000310 -0.000000422 -0.000000444 41 1 0.000000007 0.000000294 0.000000030 42 1 0.000000244 0.000001019 0.000000374 43 1 0.000000312 0.000001056 0.000000487 44 1 0.000000376 0.000000243 0.000000453 45 1 0.000000181 -0.000000023 0.000000277 46 1 -0.000000252 0.000000399 -0.000000318 47 1 -0.000000245 0.000000617 -0.000000311 48 1 -0.000000150 0.000000703 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001526 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000051 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 2.96D-11 DEPred=-7.71D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.26012207D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.916289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927011 6.670889 2 9 0 -1.997752 10.815098 2.821753 3 9 0 2.359736 9.388034 -0.061917 4 8 0 1.085624 8.421233 4.461231 5 7 0 1.126779 11.192982 5.092104 6 7 0 2.133685 10.914646 5.950874 7 7 0 2.715833 12.606092 4.574899 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766030 4.254084 11.994212 10 6 0 3.058713 11.785217 5.601500 11 6 0 1.495594 12.200624 4.282499 12 6 0 -0.102805 10.427994 5.112372 13 6 0 -0.055574 9.191726 4.175586 14 6 0 -1.349483 8.336416 4.371343 15 6 0 -1.363222 7.113832 3.443057 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192677 7.231305 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984002 4.723211 11.281815 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114158 6.374103 10.060770 22 6 0 0.817831 5.812372 10.915237 23 6 0 2.013697 5.303870 10.399543 24 6 0 2.264845 5.364917 9.026425 25 6 0 1.323784 5.925818 8.179838 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174695 9.300933 1.960737 28 6 0 1.276525 9.742006 0.653129 29 6 0 0.310459 10.530604 0.055140 30 6 0 -0.801523 10.887486 0.807239 31 6 0 -0.900504 10.445495 2.113008 32 1 0 4.012347 11.835281 6.107982 33 1 0 0.851220 12.602847 3.514218 34 1 0 0.925571 7.985647 5.320492 35 1 0 -2.207847 8.969396 4.137416 36 1 0 -2.742836 7.006197 8.933919 37 1 0 -1.027345 6.785475 10.475280 38 1 0 0.628393 5.772779 11.981486 39 1 0 3.192733 4.971115 8.628305 40 1 0 1.513378 5.968250 7.114587 41 1 0 1.952438 8.686503 2.392887 42 1 0 0.429439 10.854613 -0.971498 43 1 0 -1.592424 11.502729 0.395403 44 1 0 -0.928562 11.082706 4.834574 45 1 0 -0.245201 10.104485 6.142788 46 1 0 -0.478098 6.499645 3.616349 47 1 0 -2.251520 6.506139 3.627331 48 1 0 -1.372651 7.422603 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476906 3.880719 5.598388 2.842936 0.000000 6 N 5.963134 5.183636 6.207681 3.087811 1.352338 7 N 7.660958 5.338451 5.655331 4.492610 2.188486 8 N 2.551573 5.245160 7.420972 2.771032 4.369514 9 N 9.342946 12.664995 13.178974 9.016402 10.136718 10 C 7.242502 5.851151 6.189455 4.063211 2.083890 11 C 6.630861 4.031988 5.247033 3.805761 1.344183 12 C 4.116108 2.997935 5.823993 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875202 2.438241 3.848550 15 C 3.699056 3.806313 5.596182 2.956826 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273321 17 C 1.718774 6.327722 9.534454 4.992162 5.946708 18 C 2.540405 6.335999 8.794917 4.090505 5.348074 19 C 8.188604 11.554290 12.281308 7.987463 9.144382 20 C 3.985330 7.619286 9.498261 4.765176 6.046813 21 C 4.700654 8.699065 10.847706 6.081534 7.032010 22 C 6.073185 9.922664 11.647350 6.966496 7.934437 23 C 6.759169 10.192559 11.235760 6.770733 7.977291 24 C 6.291675 9.293663 9.939439 5.618953 7.123231 25 C 4.977412 7.977891 8.999259 4.484624 6.108676 26 C 5.271430 2.370688 3.620220 2.358993 3.017028 27 C 6.426982 3.619180 2.345856 2.652221 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672499 29 C 7.832708 3.614266 2.349193 4.946106 5.145495 30 C 6.919363 2.344028 3.605184 4.795350 4.708687 31 C 5.605982 1.357526 4.059273 3.681914 3.680167 32 H 8.027218 6.925414 6.840161 4.788864 3.125869 33 H 6.817617 3.433977 5.039780 4.293912 2.133864 34 H 4.129602 4.774443 5.744027 0.976566 3.221746 35 H 2.845341 2.276341 6.218720 3.354444 4.120133 36 H 2.454348 7.240266 10.612938 6.055111 6.874782 37 H 4.424468 8.703794 11.370055 6.580967 7.283197 38 H 6.770437 10.780646 12.692958 7.986088 8.780124 39 H 7.115401 9.737008 9.783814 5.805835 7.448792 40 H 4.918651 7.365351 7.994589 3.638735 5.615845 41 H 6.570626 4.507643 2.585363 2.258269 3.774906 42 H 8.864409 4.503506 2.589255 5.988861 6.112941 43 H 7.354136 2.554271 4.505625 5.761816 5.435900 44 H 4.186258 2.294827 6.136811 3.358537 2.074346 45 H 3.532788 3.821738 6.767376 2.726182 2.042325 46 H 4.196414 4.643691 5.470442 2.617546 5.175025 47 H 3.436248 4.390954 6.571115 3.936941 5.960282 48 H 4.593225 3.475723 4.882339 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421714 0.000000 9 N 9.140546 11.220747 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903789 0.000000 11 C 2.200994 1.318668 5.660003 11.303667 2.087024 12 C 2.437581 3.602458 3.365349 10.022214 3.475125 13 C 3.303476 4.415658 2.969721 10.005792 4.296302 14 C 4.612445 5.899013 2.477098 10.046992 5.730594 15 C 5.741402 6.934311 3.180426 10.373507 6.784853 16 C 4.718841 6.436031 1.300248 8.886053 5.988519 17 C 6.051464 8.058610 2.302734 7.749850 7.363970 18 C 5.247960 7.370259 1.381593 6.857718 6.549608 19 C 8.214368 10.353475 6.488914 1.157220 9.063304 20 C 5.621260 7.855853 2.467293 5.384142 6.838749 21 C 6.523846 8.771619 3.729672 4.825820 7.696256 22 C 7.239446 9.484563 4.874557 3.504900 8.302544 23 C 7.161415 9.367066 5.086922 2.591465 8.131490 24 C 6.346315 8.511997 4.253891 3.506461 7.319877 25 C 5.523823 7.717477 2.875532 4.827910 6.632523 26 C 4.034166 4.378970 4.429816 11.345653 4.667253 27 C 4.409640 4.486984 5.192895 11.526332 4.793365 28 C 5.493260 5.065064 6.538874 12.842706 5.642453 29 C 6.183148 5.524644 7.208200 13.923976 6.315779 30 C 5.922260 5.433291 6.683942 13.784518 6.220311 31 C 4.914837 4.879240 5.358007 12.559789 5.444248 32 H 2.098004 2.150684 6.344557 9.601194 1.080948 33 H 3.229866 2.145189 6.157198 12.251868 3.146155 34 H 3.230474 5.010934 1.933013 8.156673 4.366463 35 H 5.091319 6.136740 3.316961 10.938493 6.148906 36 H 6.924954 8.953041 3.344976 7.700965 8.222045 37 H 6.892925 9.094254 4.065645 5.629524 8.089933 38 H 8.066783 10.291215 5.831111 3.485881 9.097258 39 H 6.604224 8.657390 4.894090 3.488859 7.457312 40 H 5.119164 7.208110 2.530723 5.641237 6.206013 41 H 4.201992 4.550508 4.944996 10.729441 4.595766 42 H 7.129326 6.249624 8.280944 14.926804 7.140267 43 H 6.715132 6.103006 7.438729 14.689733 6.986868 44 H 3.263699 3.958503 4.077595 10.951242 4.120687 45 H 2.520375 4.181391 2.755489 9.195451 3.746158 46 H 5.635925 6.957636 3.005709 9.656281 6.662366 47 H 6.638058 7.923503 3.472892 10.549283 7.743680 48 H 6.092835 6.951969 4.187346 11.338539 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976453 2.526698 1.506845 2.481720 17 C 7.236348 4.808039 4.826089 3.916754 4.665898 18 C 6.680748 4.390957 4.277090 3.673236 4.351179 19 C 10.349758 8.951813 8.927773 8.921265 9.276829 20 C 7.383738 5.363034 5.287828 4.937675 5.488937 21 C 8.362300 6.396937 6.525168 6.143800 6.775064 22 C 9.233761 7.471598 7.589847 7.341022 7.892039 23 C 9.233194 7.660966 7.624628 7.539663 7.941804 24 C 8.356044 6.823513 6.599959 6.600225 6.884445 25 C 7.388637 5.631527 5.348160 5.240418 5.573911 26 C 3.311830 2.515273 1.525467 2.537206 2.998824 27 C 3.728507 3.582608 2.535950 3.621158 3.663564 28 C 4.389205 4.717836 3.805916 4.764107 4.653950 29 C 4.697241 5.075127 4.347947 5.118542 5.094459 30 C 4.367895 4.385602 3.844191 4.417132 4.637187 31 C 3.678105 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633792 7.634831 33 H 1.080397 2.862559 3.591021 4.876494 5.919299 34 H 4.378172 2.658182 1.930824 2.489938 3.086000 35 H 4.917048 2.740302 2.164063 1.091867 2.153751 36 H 8.159783 5.769114 5.885546 4.952577 5.662551 37 H 8.604626 6.548549 6.813261 6.306127 7.047893 38 H 10.066958 8.330090 8.549216 8.270339 8.869596 39 H 8.604191 7.280102 6.942028 7.076631 7.227362 40 H 6.845694 5.148808 4.635745 4.618395 4.802845 41 H 4.016016 3.827847 2.732284 3.865169 3.817034 42 H 5.527469 6.121990 5.430737 6.168616 6.057670 43 H 5.013226 5.061998 4.689609 5.088483 5.348191 44 H 2.725997 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735604 4.181211 46 H 6.069627 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540950 7.384107 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575929 8.988851 8.556218 12.919438 9.553524 30 C 5.869397 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612005 11.484813 7.766190 32 H 6.772564 7.962734 7.060506 8.854805 7.138089 33 H 5.741493 7.651103 7.229806 11.268229 8.081980 34 H 2.451169 4.201301 3.186770 7.100563 3.790043 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723919 4.581958 2.158009 38 H 6.859628 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786973 6.927985 42 H 7.639254 10.054215 9.631883 13.937846 10.623508 43 H 6.509481 8.771562 8.658744 13.616883 9.865588 44 H 3.391316 5.163532 5.013866 9.865001 6.126692 45 H 2.566226 3.952371 3.545707 8.111439 4.479857 46 H 2.769555 4.794069 4.199601 8.596582 5.102674 47 H 2.685485 4.465471 4.391186 9.443551 5.585745 48 H 3.436835 5.699226 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075599 9.032092 7.931294 6.723577 27 C 8.708502 9.616677 9.375174 8.161164 7.077489 28 C 10.088631 10.998331 10.734666 9.499883 8.439009 29 C 10.842944 11.851618 11.714369 10.535080 9.393700 30 C 10.318475 11.425879 11.450525 10.366118 9.137302 31 C 8.964457 10.094441 10.178189 9.144782 7.885516 32 H 7.904242 8.342066 8.066686 7.310040 6.814889 33 H 9.087714 10.044240 10.101194 9.207084 8.159292 34 H 5.113545 6.002992 5.845743 4.732423 3.546453 35 H 6.797441 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271302 9.065231 8.692094 7.425251 6.442468 42 H 11.919790 12.917798 12.752302 11.552660 10.432633 43 H 11.041168 12.200673 12.309053 11.271460 10.010177 44 H 7.081477 8.234123 8.545216 7.775769 6.546553 45 H 5.411423 6.506039 6.802094 6.089269 4.906378 46 H 6.455910 7.444834 7.324660 6.170921 4.939786 47 H 6.780479 7.938250 8.093231 7.130930 5.817637 48 H 7.837401 8.942074 8.944595 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638031 5.628040 6.451507 7.214087 7.222848 33 H 3.154587 3.663410 4.068307 4.068394 3.605794 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320945 9.602676 10.028797 9.212818 37 H 8.334128 9.147347 10.513018 11.153252 10.504689 38 H 10.051034 10.637750 12.021086 12.844287 12.372093 39 H 8.156041 8.202211 9.488766 10.616712 10.588984 40 H 5.909364 6.146840 7.486505 8.491047 8.327081 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982128 4.913692 4.968196 4.034064 45 H 3.460708 4.489026 5.708187 6.127789 5.421316 46 H 3.319653 3.649655 4.729933 5.436236 5.220043 47 H 4.008903 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194831 3.928989 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482857 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435465 4.996800 4.958497 0.000000 35 H 2.825994 7.126517 4.790432 3.490808 0.000000 36 H 7.857975 8.771457 8.579796 5.241506 5.210259 37 H 9.129043 8.364946 9.264298 5.641466 6.806733 38 H 11.025364 9.094126 10.880906 7.025236 8.932640 39 H 9.443120 7.358027 9.480501 5.016877 8.082116 40 H 7.133606 6.456016 7.577532 2.763002 5.631868 41 H 3.363282 5.287718 4.219930 3.180648 4.520109 42 H 3.383830 7.994872 4.832791 6.932983 6.050647 43 H 2.132291 8.009845 4.112015 6.554896 4.560613 44 H 2.795308 5.157569 2.687339 3.642211 2.566843 45 H 4.096931 4.596039 3.788580 2.556629 3.026868 46 H 4.243606 7.405494 6.247126 2.661313 3.059937 47 H 4.431358 8.590076 6.841757 3.892254 2.515895 48 H 3.072644 7.889573 5.747166 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821456 10.108616 7.363618 5.465905 42 H 11.090127 12.235556 13.915618 11.593427 9.509796 43 H 9.718462 11.143416 13.114941 11.547311 9.242505 44 H 6.059220 7.091792 9.038683 8.290296 6.108944 45 H 4.860862 5.513444 7.322379 6.659479 4.598416 46 H 5.801912 6.886821 8.469249 6.397742 4.060298 47 H 5.352693 6.962115 8.866997 7.550227 5.159916 48 H 6.692474 8.111261 9.929697 8.104842 5.718834 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508145 0.000000 45 H 4.571876 7.185465 6.066510 1.770685 0.000000 46 H 3.490947 6.390438 6.053682 4.763553 4.408175 47 H 4.893986 6.873572 5.987126 4.914532 4.827105 48 H 3.557200 5.135108 4.549719 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778462090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 0.000004 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2849 2394. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1284 223. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 0.000000245 -0.000000072 2 9 0.000000346 0.000000679 0.000000360 3 9 0.000000129 0.000000623 0.000000085 4 8 0.000000094 0.000000054 0.000000081 5 7 0.000000175 -0.000000128 0.000000529 6 7 0.000000290 -0.000000191 0.000000139 7 7 0.000000647 -0.000000008 0.000000777 8 7 -0.000000222 -0.000000066 -0.000000101 9 7 -0.000000472 -0.000001446 -0.000000707 10 6 0.000000404 -0.000000436 0.000000485 11 6 0.000000453 -0.000000157 0.000000742 12 6 0.000000313 0.000000023 0.000000248 13 6 0.000000031 0.000000415 0.000000118 14 6 -0.000000049 0.000000368 0.000000015 15 6 -0.000000193 0.000000534 -0.000000185 16 6 0.000000027 0.000000046 0.000000001 17 6 -0.000000123 -0.000000106 -0.000000247 18 6 -0.000000046 -0.000000234 -0.000000348 19 6 -0.000000479 -0.000001251 -0.000000654 20 6 -0.000000255 -0.000000496 -0.000000275 21 6 -0.000000284 -0.000000663 -0.000000488 22 6 -0.000000284 -0.000000959 -0.000000470 23 6 -0.000000269 -0.000001033 -0.000000507 24 6 -0.000000393 -0.000000763 -0.000000525 25 6 -0.000000310 -0.000000548 -0.000000397 26 6 0.000000006 0.000000536 0.000000170 27 6 0.000000216 0.000000408 0.000000062 28 6 0.000000062 0.000000661 0.000000274 29 6 0.000000143 0.000000925 0.000000292 30 6 0.000000315 0.000000851 0.000000415 31 6 0.000000101 0.000000786 0.000000274 32 1 0.000000444 -0.000000537 0.000000483 33 1 0.000000405 0.000000328 0.000000571 34 1 -0.000000039 -0.000000104 -0.000000035 35 1 -0.000000001 0.000000543 0.000000071 36 1 -0.000000153 -0.000000174 -0.000000214 37 1 -0.000000183 -0.000000664 -0.000000264 38 1 -0.000000316 -0.000001097 -0.000000404 39 1 -0.000000407 -0.000000829 -0.000000581 40 1 -0.000000291 -0.000000385 -0.000000397 41 1 -0.000000008 0.000000304 0.000000006 42 1 0.000000243 0.000001023 0.000000384 43 1 0.000000350 0.000001035 0.000000502 44 1 0.000000228 0.000000262 0.000000361 45 1 0.000000201 -0.000000054 0.000000246 46 1 -0.000000255 0.000000389 -0.000000323 47 1 -0.000000266 0.000000594 -0.000000309 48 1 -0.000000149 0.000000695 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000054 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.18D-11 DEPred=-8.92D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.26752148D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.146681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927006 6.670885 2 9 0 -1.997747 10.815105 2.821762 3 9 0 2.359730 9.388035 -0.061924 4 8 0 1.085623 8.421222 4.461225 5 7 0 1.126786 11.192972 5.092103 6 7 0 2.133704 10.914622 5.950855 7 7 0 2.715835 12.606089 4.574900 8 7 0 -0.490486 7.381934 6.489619 9 7 0 3.766032 4.254108 11.994223 10 6 0 3.058729 11.785197 5.601482 11 6 0 1.495592 12.200626 4.282509 12 6 0 -0.102798 10.427985 5.112375 13 6 0 -0.055572 9.191720 4.175584 14 6 0 -1.349485 8.336414 4.371341 15 6 0 -1.363228 7.113831 3.443053 16 6 0 -1.475577 7.878469 5.801366 17 6 0 -2.192681 7.231301 8.033131 18 6 0 -0.873240 7.015042 7.765428 19 6 0 2.984003 4.723230 11.281823 20 6 0 0.122009 6.432874 8.683172 21 6 0 -0.114171 6.374088 10.060768 22 6 0 0.817819 5.812362 10.915237 23 6 0 2.013697 5.303882 10.399549 24 6 0 2.264854 5.364945 9.026433 25 6 0 1.323792 5.925840 8.179844 26 6 0 0.065313 9.651159 2.725981 27 6 0 1.174692 9.300931 1.960733 28 6 0 1.276521 9.742008 0.653127 29 6 0 0.310456 10.530613 0.055143 30 6 0 -0.801522 10.887496 0.807246 31 6 0 -0.900503 10.445500 2.113013 32 1 0 4.012369 11.835252 6.107952 33 1 0 0.851208 12.602863 3.514243 34 1 0 0.925572 7.985637 5.320487 35 1 0 -2.207847 8.969396 4.137416 36 1 0 -2.742840 7.006194 8.933915 37 1 0 -1.027367 6.785443 10.475275 38 1 0 0.628372 5.772756 11.981484 39 1 0 3.192751 4.971160 8.628317 40 1 0 1.513394 5.968284 7.114594 41 1 0 1.952434 8.686497 2.392879 42 1 0 0.429435 10.854624 -0.971495 43 1 0 -1.592423 11.502743 0.395413 44 1 0 -0.928556 11.082699 4.834582 45 1 0 -0.245190 10.104472 6.142790 46 1 0 -0.478106 6.499641 3.616344 47 1 0 -2.251529 6.506141 3.627326 48 1 0 -1.372656 7.422603 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797598 0.000000 5 N 5.476910 3.880714 5.598387 2.842938 0.000000 6 N 5.963145 5.183630 6.207662 3.087801 1.352338 7 N 7.660962 5.338443 5.655335 4.492619 2.188487 8 N 2.551573 5.245158 7.420976 2.771033 4.369511 9 N 9.342947 12.664986 13.178982 9.016401 10.136701 10 C 7.242511 5.851143 6.189439 4.063208 2.083890 11 C 6.630861 4.031981 5.247047 3.805773 1.344183 12 C 4.116110 2.997933 5.823994 2.421454 1.448273 13 C 4.044527 2.870585 4.881465 1.406267 2.498597 14 C 2.846558 2.994220 5.875203 2.438242 3.848550 15 C 3.699053 3.806317 5.596185 2.956826 5.055584 16 C 1.735330 4.215985 7.167044 2.941140 4.273321 17 C 1.718774 6.327718 9.534456 4.992164 5.946708 18 C 2.540405 6.335995 8.794921 4.090507 5.348072 19 C 8.188605 11.554281 12.281316 7.987462 9.144367 20 C 3.985330 7.619281 9.498266 4.765177 6.046807 21 C 4.700652 8.699063 10.847716 6.081541 7.032016 22 C 6.073184 9.922661 11.647360 6.966502 7.934439 23 C 6.759170 10.192552 11.235767 6.770732 7.977278 24 C 6.291676 9.293652 9.939441 5.618945 7.123205 25 C 4.977414 7.977881 8.999261 4.484616 6.108652 26 C 5.271430 2.370688 3.620220 2.358994 3.017026 27 C 6.426983 3.619180 2.345856 2.652222 3.658906 28 C 7.589226 4.071283 1.345338 4.035162 4.672497 29 C 7.832707 3.614266 2.349193 4.946107 5.145492 30 C 6.919361 2.344028 3.605184 4.795351 4.708683 31 C 5.605981 1.357526 4.059273 3.681915 3.680162 32 H 8.027230 6.925406 6.840135 4.788857 3.125870 33 H 6.817612 3.433971 5.039813 4.293931 2.133865 34 H 4.129606 4.774443 5.744029 0.976566 3.221745 35 H 2.845341 2.276341 6.218719 3.354444 4.120133 36 H 2.454348 7.240262 10.612940 6.055113 6.874783 37 H 4.424466 8.703797 11.370069 6.580980 7.283215 38 H 6.770435 10.780645 12.692971 7.986097 8.780133 39 H 7.115403 9.736994 9.783813 5.805822 7.448756 40 H 4.918655 7.365338 7.994585 3.638717 5.615808 41 H 6.570628 4.507643 2.585363 2.258271 3.774907 42 H 8.864408 4.503506 2.589255 5.988863 6.112937 43 H 7.354134 2.554271 4.505625 5.761816 5.435895 44 H 4.186255 2.294825 6.136813 3.358537 2.074345 45 H 3.532793 3.821739 6.767375 2.726180 2.042326 46 H 4.196411 4.643695 5.470447 2.617546 5.175027 47 H 3.436245 4.390958 6.571117 3.936941 5.960282 48 H 4.593223 3.475729 4.882340 3.362092 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421716 0.000000 9 N 9.140527 11.220733 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903772 0.000000 11 C 2.200994 1.318668 5.660003 11.303653 2.087024 12 C 2.437582 3.602458 3.365342 10.022197 3.475126 13 C 3.303469 4.415661 2.969720 10.005787 4.296298 14 C 4.612442 5.899016 2.477098 10.046992 5.730593 15 C 5.741395 6.934315 3.180428 10.373516 6.784849 16 C 4.718843 6.436034 1.300248 8.886053 5.988522 17 C 6.051473 8.058612 2.302734 7.749851 7.363979 18 C 5.247963 7.370260 1.381593 6.857718 6.549612 19 C 8.214351 10.353463 6.488914 1.157220 9.063290 20 C 5.621257 7.855852 2.467293 5.384142 6.838749 21 C 6.523862 8.771631 3.729674 4.825820 7.696273 22 C 7.239454 9.484570 4.874558 3.504900 8.302555 23 C 7.161402 9.367057 5.086923 2.591465 8.131480 24 C 6.346282 8.511974 4.253889 3.506461 7.319847 25 C 5.523793 7.717456 2.875530 4.827910 6.632497 26 C 4.034153 4.378970 4.429816 11.345651 4.667244 27 C 4.409623 4.486988 5.192897 11.526334 4.793352 28 C 5.493242 5.065065 6.538877 12.842709 5.642438 29 C 6.183132 5.524641 7.208202 13.923977 6.315763 30 C 5.922247 5.433284 6.683942 13.784514 6.220298 31 C 4.914826 4.879234 5.358006 12.559784 5.444237 32 H 2.098004 2.150684 6.344558 9.601177 1.080948 33 H 3.229866 2.145189 6.157199 12.251855 3.146155 34 H 3.230465 5.010940 1.933015 8.156671 4.366460 35 H 5.091319 6.136739 3.316960 10.938491 6.148906 36 H 6.924965 8.953042 3.344975 7.700966 8.222054 37 H 6.892958 9.094279 4.065648 5.629524 8.089967 38 H 8.066802 10.291231 5.831113 3.485881 9.097280 39 H 6.604174 8.657354 4.894088 3.488859 7.457264 40 H 5.119114 7.208076 2.530719 5.641237 6.205968 41 H 4.201975 4.550516 4.945000 10.729446 4.595755 42 H 7.129310 6.249620 8.280945 14.926806 7.140251 43 H 6.715120 6.102996 7.438728 14.689728 6.986855 44 H 3.263702 3.958501 4.077587 10.951222 4.120689 45 H 2.520380 4.181391 2.755481 9.195429 3.746162 46 H 5.635916 6.957643 3.005712 9.656292 6.662363 47 H 6.638053 7.923507 3.472896 10.549296 7.743678 48 H 6.092826 6.951972 4.187348 11.338547 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386895 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895170 3.919048 2.562068 1.535127 0.000000 16 C 5.460385 2.976451 2.526699 1.506845 2.481720 17 C 7.236346 4.808036 4.826090 3.916753 4.665898 18 C 6.680747 4.390952 4.277089 3.673236 4.351181 19 C 10.349745 8.951797 8.927769 8.921265 9.276837 20 C 7.383733 5.363025 5.287827 4.937676 5.488941 21 C 8.362306 6.396937 6.525172 6.143802 6.775065 22 C 9.233763 7.471595 7.589849 7.341023 7.892042 23 C 9.233184 7.660952 7.624624 7.539664 7.941811 24 C 8.356023 6.823489 6.599949 6.600224 6.884455 25 C 7.388618 5.631504 5.348151 5.240417 5.573920 26 C 3.311836 2.515273 1.525467 2.537207 2.998826 27 C 3.728519 3.582608 2.535950 3.621159 3.663566 28 C 4.389216 4.717836 3.805916 4.764107 4.653953 29 C 4.697246 5.075126 4.347948 5.118543 5.094463 30 C 4.367894 4.385602 3.844191 4.417132 4.637191 31 C 3.678105 3.103677 2.557356 3.122479 3.617062 32 H 3.130481 4.461634 5.222112 6.633789 7.634825 33 H 1.080397 2.862559 3.591033 4.876500 5.919313 34 H 4.378180 2.658179 1.930824 2.489940 3.086002 35 H 4.917048 2.740303 2.164064 1.091867 2.153751 36 H 8.159780 5.769111 5.885546 4.952576 5.662551 37 H 8.604643 6.548560 6.813271 6.306130 7.047892 38 H 10.066966 8.330092 8.549221 8.270341 8.869598 39 H 8.604160 7.280071 6.942014 7.076629 7.227375 40 H 6.845663 5.148775 4.635728 4.618393 4.802858 41 H 4.016032 3.827847 2.732285 3.865170 3.817036 42 H 5.527474 6.121990 5.430737 6.168617 6.057673 43 H 5.013222 5.061997 4.689608 5.088483 5.348195 44 H 2.725993 1.089814 2.184531 2.816710 4.228144 45 H 3.299216 1.089354 2.176918 2.735604 4.181211 46 H 6.069637 4.220290 2.781830 2.168653 1.091192 47 H 6.848163 4.712035 3.512143 2.171897 1.091935 48 H 5.883329 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973286 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295906 6.771167 27 C 4.878297 7.245453 6.566110 10.540952 7.384110 28 C 6.127902 8.532495 7.914711 11.877408 8.761557 29 C 6.575930 8.988851 8.556219 12.919439 9.553526 30 C 5.869397 8.216842 7.963501 12.729696 9.095426 31 C 4.530375 6.859198 6.612003 11.484809 7.766188 32 H 6.772568 7.962746 7.060512 8.854792 7.138091 33 H 5.741494 7.651097 7.229802 11.268218 8.081974 34 H 2.451172 4.201304 3.186772 7.100561 3.790044 35 H 2.120158 4.265888 4.331645 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742410 2.723920 4.581958 2.158009 38 H 6.859628 5.067069 4.644700 2.672083 3.401621 39 H 6.183639 5.870721 4.631880 2.673226 3.401334 40 H 3.782503 4.021681 2.686133 4.591149 2.147611 41 H 4.901219 7.149267 6.296228 9.786978 6.927991 42 H 7.639254 10.054215 9.631884 13.937848 10.623510 43 H 6.509480 8.771559 8.658742 13.616879 9.865586 44 H 3.391311 5.163525 5.013856 9.864983 6.126679 45 H 2.566225 3.952369 3.545699 8.111419 4.479844 46 H 2.769555 4.794069 4.199603 8.596592 5.102679 47 H 2.685485 4.465471 4.391190 9.443563 5.585752 48 H 3.436835 5.699225 5.407533 10.257528 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035578 9.075602 9.032091 7.931287 6.723570 27 C 8.708510 9.616685 9.375177 8.161162 7.077486 28 C 10.088638 10.998338 10.734670 9.499882 8.439007 29 C 10.842949 11.851623 11.714371 10.535077 9.393697 30 C 10.318477 11.425881 11.450523 10.366112 9.137297 31 C 8.964459 10.094442 10.178186 9.144775 7.885509 32 H 7.904264 8.342083 8.066677 7.310008 6.814861 33 H 9.087716 10.044239 10.101185 9.207068 8.159277 34 H 5.113552 6.002997 5.845742 4.732414 3.546444 35 H 6.797441 8.066002 8.394744 7.543184 6.170651 36 H 2.929037 4.246077 5.260284 5.270604 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271312 9.065241 8.692100 7.425251 6.442467 42 H 11.919796 12.917804 12.752304 11.552658 10.432631 43 H 11.041169 12.200672 12.309049 11.271453 10.010170 44 H 7.081473 8.234115 8.545199 7.775744 6.546529 45 H 5.411421 6.506032 6.802075 6.089239 4.906348 46 H 6.455912 7.444838 7.324669 6.170934 4.939799 47 H 6.780480 7.938254 8.093242 7.130946 5.817653 48 H 7.837403 8.942077 8.944602 7.837224 6.554292 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638018 5.628021 6.451485 7.214066 7.222830 33 H 3.154606 3.663439 4.068337 4.068416 3.605806 34 H 3.200855 3.616629 4.999226 5.880401 5.636753 35 H 2.761197 4.036018 4.987787 5.044225 4.092297 36 H 7.308900 8.320946 9.602677 10.028796 9.212816 37 H 8.334137 9.147359 10.513029 11.153261 10.504696 38 H 10.051040 10.637760 12.021096 12.844294 12.372096 39 H 8.156031 8.202204 9.488761 10.616706 10.588976 40 H 5.909352 6.146832 7.486499 8.491040 8.327072 41 H 2.145404 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982130 4.913693 4.968198 4.034065 45 H 3.460707 4.489025 5.708186 6.127789 5.421316 46 H 3.319657 3.649660 4.729939 5.436242 5.220049 47 H 4.008905 4.725185 5.635941 5.959919 5.408479 48 H 2.672603 3.194832 3.928990 4.239614 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482844 0.000000 33 H 3.112258 4.160468 0.000000 34 H 4.435466 4.996795 4.958510 0.000000 35 H 2.825993 7.126516 4.790432 3.490810 0.000000 36 H 7.857973 8.771472 8.579786 5.241509 5.210258 37 H 9.129049 8.364988 9.264307 5.641478 6.806735 38 H 11.025367 9.094156 10.880909 7.025244 8.932640 39 H 9.443109 7.357973 9.480478 5.016863 8.082113 40 H 7.133595 6.455967 7.577509 2.762982 5.631865 41 H 3.363282 5.287698 4.219962 3.180651 4.520109 42 H 3.383830 7.994850 4.832812 6.932984 6.050645 43 H 2.132291 8.009829 4.112018 6.554897 4.560611 44 H 2.795308 5.157572 2.687332 3.642209 2.566841 45 H 4.096931 4.596044 3.788576 2.556624 3.026871 46 H 4.243611 7.405486 6.247145 2.661315 3.059937 47 H 4.431361 8.590072 6.841767 3.892257 2.515894 48 H 3.072649 7.889562 5.747183 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316758 0.000000 38 H 4.708940 2.456761 0.000000 39 H 6.282197 4.950987 4.296781 0.000000 40 H 4.743703 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821471 10.108629 7.363613 5.465897 42 H 11.090126 12.235565 13.915625 11.593423 9.509791 43 H 9.718458 11.143420 13.114943 11.547301 9.242496 44 H 6.059212 7.091797 9.038680 8.290265 6.108912 45 H 4.860860 5.513454 7.322378 6.659442 4.598377 46 H 5.801912 6.886820 8.469251 6.397758 4.060316 47 H 5.352694 6.962110 8.866997 7.550249 5.159939 48 H 6.692474 8.111261 9.929699 8.104853 5.718845 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967133 4.508145 0.000000 45 H 4.571875 7.185464 6.066510 1.770685 0.000000 46 H 3.490950 6.390445 6.053687 4.763552 4.408173 47 H 4.893988 6.873574 5.987129 4.914530 4.827105 48 H 3.557199 5.135112 4.549725 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781511392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 -0.000005 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 0.000000142 -0.000000094 2 9 0.000000193 0.000000722 0.000000390 3 9 0.000000040 0.000000662 0.000000155 4 8 -0.000000126 0.000000078 -0.000000104 5 7 0.000000465 0.000000030 0.000000292 6 7 0.000000248 -0.000000288 0.000000696 7 7 0.000000367 -0.000000364 0.000000469 8 7 -0.000000042 -0.000000023 -0.000000352 9 7 -0.000000527 -0.000001475 -0.000000748 10 6 0.000000364 -0.000000235 0.000000560 11 6 0.000000449 0.000000226 0.000000415 12 6 0.000000174 0.000000165 0.000000368 13 6 0.000000097 0.000000109 0.000000073 14 6 -0.000000015 0.000000383 -0.000000009 15 6 -0.000000172 0.000000538 -0.000000242 16 6 -0.000000234 0.000000313 -0.000000242 17 6 -0.000000238 -0.000000099 -0.000000135 18 6 -0.000000312 -0.000000231 -0.000000051 19 6 -0.000000291 -0.000001304 -0.000000511 20 6 -0.000000204 -0.000000494 -0.000000355 21 6 -0.000000193 -0.000000669 -0.000000175 22 6 -0.000000321 -0.000000877 -0.000000409 23 6 -0.000000466 -0.000000961 -0.000000560 24 6 -0.000000345 -0.000000878 -0.000000545 25 6 -0.000000256 -0.000000609 -0.000000470 26 6 0.000000228 0.000000435 0.000000157 27 6 -0.000000092 0.000000524 0.000000217 28 6 0.000000189 0.000000636 0.000000143 29 6 0.000000259 0.000000840 0.000000327 30 6 0.000000181 0.000000908 0.000000395 31 6 0.000000359 0.000000563 0.000000377 32 1 0.000000351 -0.000000543 0.000000556 33 1 0.000000565 0.000000155 0.000000699 34 1 -0.000000078 0.000000005 -0.000000145 35 1 0.000000101 0.000000486 0.000000101 36 1 -0.000000162 -0.000000207 -0.000000235 37 1 -0.000000163 -0.000000590 -0.000000280 38 1 -0.000000266 -0.000001047 -0.000000470 39 1 -0.000000427 -0.000000911 -0.000000599 40 1 -0.000000321 -0.000000451 -0.000000457 41 1 0.000000010 0.000000306 0.000000025 42 1 0.000000249 0.000001021 0.000000351 43 1 0.000000308 0.000001053 0.000000470 44 1 0.000000375 0.000000255 0.000000466 45 1 0.000000188 -0.000000018 0.000000269 46 1 -0.000000253 0.000000399 -0.000000322 47 1 -0.000000237 0.000000618 -0.000000313 48 1 -0.000000149 0.000000698 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000104 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.68D-11 DEPred=-1.15D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.67945608D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07763 A54 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09016 A71 2.10119 -0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 0.00000 0.00000 0.00001 0.00001 1.25575 D6 -0.85315 0.00000 0.00000 0.00001 0.00001 -0.85314 D7 -2.95112 -0.00000 0.00000 0.00001 0.00001 -2.95110 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 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0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.933747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927019 6.670895 2 9 0 -1.997762 10.815087 2.821737 3 9 0 2.359746 9.388035 -0.061910 4 8 0 1.085624 8.421250 4.461239 5 7 0 1.126768 11.192991 5.092109 6 7 0 2.133651 10.914673 5.950912 7 7 0 2.715839 12.606085 4.574912 8 7 0 -0.490482 7.381941 6.489621 9 7 0 3.766031 4.254057 11.994195 10 6 0 3.058690 11.785234 5.601542 11 6 0 1.495606 12.200614 4.282490 12 6 0 -0.102818 10.428008 5.112366 13 6 0 -0.055577 9.191734 4.175586 14 6 0 -1.349483 8.336419 4.371343 15 6 0 -1.363215 7.113832 3.443060 16 6 0 -1.475574 7.878478 5.801370 17 6 0 -2.192671 7.231314 8.033139 18 6 0 -0.873232 7.015051 7.765431 19 6 0 2.984005 4.723191 11.281801 20 6 0 0.122017 6.432875 8.683169 21 6 0 -0.114136 6.374130 10.060772 22 6 0 0.817852 5.812392 10.915235 23 6 0 2.013701 5.303858 10.399533 24 6 0 2.264833 5.364879 9.026411 25 6 0 1.323772 5.925788 8.179828 26 6 0 0.065311 9.651162 2.725979 27 6 0 1.174698 9.300937 1.960741 28 6 0 1.276530 9.742004 0.653131 29 6 0 0.310461 10.530593 0.055135 30 6 0 -0.801526 10.887472 0.807228 31 6 0 -0.900509 10.445487 2.112999 32 1 0 4.012311 11.835307 6.108048 33 1 0 0.851254 12.602820 3.514182 34 1 0 0.925569 7.985662 5.320499 35 1 0 -2.207850 8.969394 4.137415 36 1 0 -2.742828 7.006206 8.933925 37 1 0 -1.027310 6.785528 10.475287 38 1 0 0.628426 5.772818 11.981487 39 1 0 3.192707 4.971052 8.628285 40 1 0 1.513354 5.968201 7.114573 41 1 0 1.952443 8.686514 2.392897 42 1 0 0.429442 10.854597 -0.971505 43 1 0 -1.592430 11.502708 0.395385 44 1 0 -0.928571 11.082720 4.834555 45 1 0 -0.245227 10.104505 6.142782 46 1 0 -0.478087 6.499651 3.616353 47 1 0 -2.251510 6.506135 3.627336 48 1 0 -1.372647 7.422602 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910701 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650605 4.233874 4.797597 0.000000 5 N 5.476896 3.880733 5.598393 2.842928 0.000000 6 N 5.963107 5.183649 6.207718 3.087822 1.352337 7 N 7.660948 5.338476 5.655331 4.492590 2.188486 8 N 2.551573 5.245165 7.420968 2.771029 4.369512 9 N 9.342945 12.665007 13.178962 9.016403 10.136731 10 C 7.242479 5.851171 6.189488 4.063209 2.083890 11 C 6.630860 4.032010 5.247013 3.805736 1.344183 12 C 4.116104 2.997936 5.823993 2.421454 1.448272 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875203 2.438242 3.848549 15 C 3.699061 3.806307 5.596181 2.956830 5.055583 16 C 1.735330 4.215988 7.167041 2.941136 4.273316 17 C 1.718774 6.327726 9.534451 4.992157 5.946698 18 C 2.540405 6.336004 8.794912 4.090501 5.348069 19 C 8.188603 11.554301 12.281296 7.987463 9.144393 20 C 3.985330 7.619293 9.498253 4.765173 6.046813 21 C 4.700655 8.699066 10.847691 6.081520 7.031989 22 C 6.073186 9.922668 11.647333 6.966485 7.934424 23 C 6.759168 10.192569 11.235748 6.770731 7.977299 24 C 6.291673 9.293678 9.939435 5.618962 7.123259 25 C 4.977410 7.977905 8.999258 4.484635 6.108703 26 C 5.271429 2.370688 3.620219 2.358993 3.017035 27 C 6.426981 3.619180 2.345856 2.652221 3.658912 28 C 7.589227 4.071283 1.345338 4.035161 4.672507 29 C 7.832710 3.614266 2.349193 4.946106 5.145507 30 C 6.919365 2.344028 3.605184 4.795350 4.708701 31 C 5.605984 1.357526 4.059273 3.681914 3.680179 32 H 8.027187 6.925436 6.840211 4.788868 3.125869 33 H 6.817628 3.434001 5.039724 4.293876 2.133864 34 H 4.129596 4.774444 5.744026 0.976566 3.221739 35 H 2.845342 2.276341 6.218723 3.354444 4.120134 36 H 2.454349 7.240271 10.612936 6.055106 6.874772 37 H 4.424472 8.703789 11.370035 6.580946 7.283158 38 H 6.770439 10.780647 12.692938 7.986072 8.780100 39 H 7.115398 9.737027 9.783815 5.805854 7.448837 40 H 4.918647 7.365370 7.994595 3.638762 5.615892 41 H 6.570624 4.507643 2.585363 2.258269 3.774905 42 H 8.864411 4.503506 2.589255 5.988861 6.112952 43 H 7.354139 2.554271 4.505625 5.761816 5.435915 44 H 4.186266 2.294827 6.136803 3.358537 2.074347 45 H 3.532774 3.821733 6.767378 2.726187 2.042324 46 H 4.196419 4.643685 5.470436 2.617549 5.175022 47 H 3.436255 4.390950 6.571115 3.936943 5.960281 48 H 4.593229 3.475714 4.882342 3.362099 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421703 0.000000 9 N 9.140555 11.220741 7.629017 0.000000 10 C 1.317434 1.358423 5.724884 9.903786 0.000000 11 C 2.200994 1.318668 5.659998 11.303671 2.087024 12 C 2.437580 3.602458 3.365358 10.022238 3.475125 13 C 3.303486 4.415654 2.969722 10.005798 4.296307 14 C 4.612446 5.899011 2.477097 10.046991 5.730594 15 C 5.741409 6.934307 3.180421 10.373495 6.784857 16 C 4.718829 6.436024 1.300248 8.886053 5.988507 17 C 6.051435 8.058596 2.302734 7.749849 7.363943 18 C 5.247941 7.370245 1.381593 6.857718 6.549586 19 C 8.214374 10.353467 6.488913 1.157220 9.063298 20 C 5.621247 7.855839 2.467293 5.384142 6.838730 21 C 6.523805 8.771583 3.729670 4.825820 7.696207 22 C 7.239414 9.484530 4.874555 3.504900 8.302502 23 C 7.161416 9.367056 5.086922 2.591465 8.131480 24 C 6.346347 8.512010 4.253892 3.506461 7.319897 25 C 5.523852 7.717489 2.875535 4.827909 6.632542 26 C 4.034189 4.378975 4.429816 11.345656 4.667274 27 C 4.409671 4.486982 5.192891 11.526327 4.793390 28 C 5.493295 5.065071 6.538871 12.842699 5.642487 29 C 6.183181 5.524663 7.208199 13.923974 6.315815 30 C 5.922287 5.433316 6.683942 13.784521 6.220345 31 C 4.914859 4.879260 5.358009 12.559795 5.444274 32 H 2.098004 2.150684 6.344541 9.601184 1.080948 33 H 3.229866 2.145189 6.157196 12.251873 3.146155 34 H 3.230478 5.010915 1.933009 8.156674 4.366456 35 H 5.091317 6.136745 3.316961 10.938494 6.148908 36 H 6.924921 8.953026 3.344976 7.700963 8.222013 37 H 6.892857 9.094199 4.065640 5.629525 8.089861 38 H 8.066735 10.291170 5.831109 3.485881 9.097199 39 H 6.604283 8.657422 4.894093 3.488859 7.457359 40 H 5.119225 7.208145 2.530728 5.641237 6.206062 41 H 4.202022 4.550494 4.944991 10.729432 4.595786 42 H 7.129361 6.249645 8.280942 14.926799 7.140306 43 H 6.715157 6.103037 7.438731 14.689739 6.986902 44 H 3.263694 3.958507 4.077613 10.951273 4.120686 45 H 2.520367 4.181391 2.755503 9.195486 3.746153 46 H 5.635934 6.957624 3.005704 9.656266 6.662368 47 H 6.638060 7.923499 3.472885 10.549265 7.743681 48 H 6.092850 6.951969 4.187343 11.338528 6.995846 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386880 1.551825 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895155 3.919049 2.562067 1.535127 0.000000 16 C 5.460381 2.976455 2.526698 1.506845 2.481720 17 C 7.236346 4.808041 4.826088 3.916755 4.665900 18 C 6.680744 4.390965 4.277090 3.673236 4.351177 19 C 10.349760 8.951835 8.927778 8.921264 9.276818 20 C 7.383734 5.363047 5.287830 4.937675 5.488931 21 C 8.362280 6.396935 6.525161 6.143798 6.775062 22 C 9.233745 7.471602 7.589842 7.341020 7.892034 23 C 9.233195 7.660986 7.624632 7.539662 7.941794 24 C 8.356061 6.823547 6.599972 6.600226 6.884430 25 C 7.388654 5.631560 5.348174 5.240419 5.573897 26 C 3.311824 2.515273 1.525467 2.537206 2.998822 27 C 3.728489 3.582607 2.535950 3.621159 3.663563 28 C 4.389192 4.717836 3.805916 4.764107 4.653949 29 C 4.697241 5.075126 4.347947 5.118542 5.094456 30 C 4.367906 4.385603 3.844191 4.417132 4.637183 31 C 3.678116 3.103678 2.557357 3.122478 3.617054 32 H 3.130481 4.461632 5.222126 6.633792 7.634839 33 H 1.080397 2.862560 3.591003 4.876489 5.919283 34 H 4.378152 2.658186 1.930824 2.489937 3.086000 35 H 4.917054 2.740300 2.164063 1.091867 2.153751 36 H 8.159782 5.769116 5.885545 4.952577 5.662553 37 H 8.604591 6.548532 6.813246 6.306122 7.047895 38 H 10.066931 8.330086 8.549207 8.270336 8.869594 39 H 8.604222 7.280147 6.942049 7.076633 7.227343 40 H 6.845727 5.148857 4.635770 4.618398 4.802825 41 H 4.015987 3.827846 2.732284 3.865169 3.817035 42 H 5.527470 6.121990 5.430737 6.168616 6.057666 43 H 5.013245 5.061998 4.689609 5.088482 5.348185 44 H 2.726004 1.089814 2.184533 2.816719 4.228149 45 H 3.299221 1.089354 2.176919 2.735599 4.181210 46 H 6.069611 4.220292 2.781828 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883314 4.245124 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431840 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027601 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452704 2.418696 25 C 4.160096 3.753837 2.486975 3.718178 1.398108 26 C 3.869723 6.254606 5.764202 10.295910 6.771167 27 C 4.878294 7.245449 6.566104 10.540945 7.384102 28 C 6.127900 8.532493 7.914706 11.877398 8.761549 29 C 6.575929 8.988852 8.556217 12.919435 9.553522 30 C 5.869398 8.216846 7.963503 12.729701 9.095428 31 C 4.530377 6.859202 6.612007 11.484819 7.766193 32 H 6.772549 7.962696 7.060476 8.854791 7.138060 33 H 5.741494 7.651112 7.229809 11.268233 8.081982 34 H 2.451165 4.201295 3.186764 7.100564 3.790039 35 H 2.120158 4.265890 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820890 2.742422 2.723919 4.581959 2.158009 38 H 6.859626 5.067076 4.644701 2.672083 3.401621 39 H 6.183641 5.870714 4.631879 2.673226 3.401334 40 H 3.782506 4.021671 2.686132 4.591149 2.147611 41 H 4.901214 7.149259 6.296217 9.786964 6.927977 42 H 7.639254 10.054216 9.631881 13.937842 10.623505 43 H 6.509482 8.771566 8.658747 13.616888 9.865591 44 H 3.391329 5.163547 5.013884 9.865032 6.126715 45 H 2.566224 3.952368 3.545717 8.111473 4.479877 46 H 2.769556 4.794072 4.199598 8.596568 5.102667 47 H 2.685485 4.465473 4.391182 9.443534 5.585736 48 H 3.436835 5.699227 5.407529 10.257511 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035566 9.075593 9.032094 7.931303 6.723586 27 C 8.708490 9.616666 9.375169 8.161167 7.077493 28 C 10.088619 10.998319 10.734660 9.499883 8.439011 29 C 10.842935 11.851610 11.714366 10.535083 9.393704 30 C 10.318470 11.425876 11.450527 10.366126 9.137310 31 C 8.964453 10.094439 10.178194 9.144793 7.885527 32 H 7.904179 8.342010 8.066667 7.310059 6.814905 33 H 9.087705 10.044233 10.101197 9.207098 8.159306 34 H 5.113532 6.002981 5.845742 4.732433 3.546465 35 H 6.797439 8.066001 8.394747 7.543189 6.170656 36 H 2.929048 4.246083 5.260282 5.270595 4.274717 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867281 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271286 9.065215 8.692085 7.425251 6.442469 42 H 11.919781 12.917790 12.752298 11.552661 10.432635 43 H 11.041166 12.200672 12.309058 11.271469 10.010186 44 H 7.081488 8.234138 8.545245 7.775808 6.546591 45 H 5.411425 6.506049 6.802125 6.089316 4.906423 46 H 6.455908 7.444828 7.324648 6.170903 4.939769 47 H 6.780479 7.938245 8.093217 7.130907 5.817614 48 H 7.837399 8.942069 8.944586 7.837202 6.554272 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638057 5.628076 6.451553 7.214134 7.222887 33 H 3.154561 3.663363 4.068260 4.068364 3.605787 34 H 3.200854 3.616626 4.999223 5.880399 5.636752 35 H 2.761199 4.036020 4.987792 5.044229 4.092300 36 H 7.308901 8.320943 9.602675 10.028798 9.212822 37 H 8.334113 9.147328 10.513000 11.153238 10.504679 38 H 10.051024 10.637734 12.021070 12.844275 12.372086 39 H 8.156056 8.202220 9.488772 10.616720 10.588997 40 H 5.909381 6.146854 7.486515 8.491057 8.327095 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034058 45 H 3.460707 4.489028 5.708189 6.127788 5.421314 46 H 3.319648 3.649651 4.729928 5.436228 5.220035 47 H 4.008902 4.725183 5.635938 5.959914 5.408473 48 H 2.672599 3.194833 3.928989 4.239606 3.854499 31 32 33 34 35 31 C 0.000000 32 H 6.482887 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996796 4.958472 0.000000 35 H 2.825996 7.126517 4.790440 3.490806 0.000000 36 H 7.857978 8.771414 8.579809 5.241499 5.210260 37 H 9.129033 8.364856 9.264279 5.641445 6.806729 38 H 11.025359 9.094049 10.880892 7.025222 8.932638 39 H 9.443136 7.358080 9.480523 5.016896 8.082120 40 H 7.133623 6.456068 7.577556 2.763032 5.631872 41 H 3.363282 5.287750 4.219875 3.180647 4.520111 42 H 3.383830 7.994924 4.832763 6.932982 6.050650 43 H 2.132291 8.009885 4.112023 6.554896 4.560615 44 H 2.795303 5.157566 2.687352 3.642217 2.566847 45 H 4.096928 4.596032 3.788586 2.556639 3.026857 46 H 4.243599 7.405500 6.247099 2.661313 3.059937 47 H 4.431356 8.590079 6.841748 3.892252 2.515896 48 H 3.072637 7.889590 5.747147 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708953 2.456763 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225208 8.821434 10.108595 7.363625 5.465917 42 H 11.090128 12.235542 13.915605 11.593433 9.509805 43 H 9.718467 11.143409 13.114938 11.547324 9.242518 44 H 6.059235 7.091789 9.038692 8.290344 6.108993 45 H 4.860858 5.513425 7.322380 6.659538 4.598477 46 H 5.801915 6.886824 8.469246 6.397719 4.060273 47 H 5.352696 6.962123 8.866997 7.550197 5.159883 48 H 6.692476 8.111262 9.929695 8.104826 5.718818 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967124 4.508139 0.000000 45 H 4.571880 7.185464 6.066506 1.770685 0.000000 46 H 3.490944 6.390431 6.053674 4.763556 4.408178 47 H 4.893987 6.873570 5.987122 4.914537 4.827101 48 H 3.557205 5.135105 4.549711 4.420179 4.743270 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302368 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776106254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000006 0.000014 -0.000019 Rot= 1.000000 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2835 2411. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000241 0.000000288 -0.000000028 2 9 0.000000426 0.000000649 0.000000323 3 9 0.000000245 0.000000591 -0.000000008 4 8 0.000000180 -0.000000021 0.000000199 5 7 -0.000000079 0.000000181 0.000000206 6 7 0.000000538 -0.000000182 0.000000399 7 7 0.000000531 0.000000114 0.000000797 8 7 -0.000000304 -0.000000050 -0.000000133 9 7 -0.000000578 -0.000001374 -0.000000806 10 6 0.000000450 -0.000000642 0.000000436 11 6 0.000000529 -0.000000325 0.000000828 12 6 0.000000216 -0.000000366 0.000000155 13 6 -0.000000038 0.000000723 0.000000059 14 6 0.000000002 0.000000335 0.000000083 15 6 -0.000000194 0.000000621 -0.000000112 16 6 0.000000112 -0.000000038 0.000000018 17 6 -0.000000159 -0.000000071 -0.000000366 18 6 -0.000000007 -0.000000255 -0.000000299 19 6 -0.000000254 -0.000001397 -0.000000449 20 6 -0.000000263 -0.000000473 -0.000000240 21 6 -0.000000275 -0.000000680 -0.000000578 22 6 -0.000000218 -0.000000989 -0.000000510 23 6 -0.000000465 -0.000000926 -0.000000523 24 6 -0.000000446 -0.000000723 -0.000000582 25 6 -0.000000267 -0.000000563 -0.000000405 26 6 -0.000000029 0.000000510 0.000000228 27 6 0.000000351 0.000000389 -0.000000063 28 6 -0.000000178 0.000000710 0.000000536 29 6 0.000000234 0.000000913 0.000000161 30 6 0.000000406 0.000000841 0.000000325 31 6 -0.000000018 0.000000824 0.000000469 32 1 0.000000461 -0.000000511 0.000000457 33 1 0.000000421 0.000000342 0.000000585 34 1 0.000000002 -0.000000147 -0.000000064 35 1 -0.000000052 0.000000565 0.000000057 36 1 -0.000000120 -0.000000164 -0.000000203 37 1 -0.000000199 -0.000000655 -0.000000244 38 1 -0.000000312 -0.000001096 -0.000000392 39 1 -0.000000379 -0.000000843 -0.000000576 40 1 -0.000000292 -0.000000373 -0.000000388 41 1 -0.000000024 0.000000328 -0.000000021 42 1 0.000000217 0.000001022 0.000000421 43 1 0.000000320 0.000001044 0.000000504 44 1 0.000000200 0.000000294 0.000000316 45 1 0.000000227 -0.000000021 0.000000286 46 1 -0.000000260 0.000000378 -0.000000337 47 1 -0.000000276 0.000000562 -0.000000315 48 1 -0.000000143 0.000000659 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000081 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -1.77D-11 DEPred=-6.93D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-9.59956134D-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= 2.84207049D-03 Quartic linear search produced a step of -0.45085. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A5 2.26183 0.00000 -0.00000 0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 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-3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.960536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927020 6.670894 2 9 0 -1.997755 10.815092 2.821747 3 9 0 2.359743 9.388036 -0.061913 4 8 0 1.085624 8.421238 4.461235 5 7 0 1.126774 11.192986 5.092105 6 7 0 2.133674 10.914654 5.950882 7 7 0 2.715831 12.606093 4.574903 8 7 0 -0.490484 7.381937 6.489621 9 7 0 3.766030 4.254071 11.994204 10 6 0 3.058705 11.785223 5.601510 11 6 0 1.495594 12.200623 4.282497 12 6 0 -0.102810 10.427998 5.112369 13 6 0 -0.055575 9.191728 4.175586 14 6 0 -1.349483 8.336416 4.371343 15 6 0 -1.363219 7.113830 3.443059 16 6 0 -1.475575 7.878475 5.801369 17 6 0 -2.192674 7.231315 8.033138 18 6 0 -0.873236 7.015049 7.765432 19 6 0 2.984003 4.723201 11.281808 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114151 6.374110 10.060771 22 6 0 0.817837 5.812376 10.915236 23 6 0 2.013698 5.303864 10.399539 24 6 0 2.264840 5.364904 9.026419 25 6 0 1.323780 5.925809 8.179835 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174698 9.300935 1.960739 28 6 0 1.276529 9.742006 0.653131 29 6 0 0.310461 10.530601 0.055139 30 6 0 -0.801522 10.887481 0.807236 31 6 0 -0.900505 10.445491 2.113005 32 1 0 4.012335 11.835289 6.107998 33 1 0 0.851226 12.602842 3.514209 34 1 0 0.925570 7.985651 5.320495 35 1 0 -2.207848 8.969394 4.137415 36 1 0 -2.742832 7.006211 8.933925 37 1 0 -1.027334 6.785490 10.475283 38 1 0 0.628403 5.772788 11.981486 39 1 0 3.192724 4.971095 8.628297 40 1 0 1.513370 5.968236 7.114582 41 1 0 1.952442 8.686508 2.392892 42 1 0 0.429442 10.854608 -0.971500 43 1 0 -1.592425 11.502720 0.395397 44 1 0 -0.928567 11.082709 4.834565 45 1 0 -0.245211 10.104492 6.142786 46 1 0 -0.478094 6.499645 3.616354 47 1 0 -2.251517 6.506136 3.627333 48 1 0 -1.372647 7.422599 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476898 3.880722 5.598388 2.842934 0.000000 6 N 5.963121 5.183639 6.207687 3.087812 1.352338 7 N 7.660950 5.338458 5.655329 4.492605 2.188486 8 N 2.551573 5.245162 7.420972 2.771031 4.369515 9 N 9.342946 12.664999 13.178968 9.016400 10.136725 10 C 7.242491 5.851156 6.189460 4.063209 2.083890 11 C 6.630855 4.031994 5.247027 3.805755 1.344183 12 C 4.116102 2.997934 5.823992 2.421454 1.448273 13 C 4.044523 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699060 3.806311 5.596185 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273319 17 C 1.718774 6.327721 9.534453 4.992159 5.946701 18 C 2.540405 6.336000 8.794916 4.090503 5.348072 19 C 8.188604 11.554293 12.281303 7.987461 9.144388 20 C 3.985330 7.619288 9.498258 4.765174 6.046814 21 C 4.700654 8.699066 10.847701 6.081529 7.032005 22 C 6.073185 9.922666 11.647344 6.966491 7.934435 23 C 6.759169 10.192562 11.235755 6.770731 7.977296 24 C 6.291674 9.293666 9.939436 5.618953 7.123241 25 C 4.977412 7.977894 8.999258 4.484626 6.108685 26 C 5.271429 2.370688 3.620220 2.358994 3.017030 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589227 4.071283 1.345338 4.035162 4.672500 29 C 7.832708 3.614266 2.349193 4.946107 5.145497 30 C 6.919362 2.344028 3.605184 4.795351 4.708690 31 C 5.605981 1.357526 4.059273 3.681915 3.680169 32 H 8.027204 6.925419 6.840169 4.788863 3.125869 33 H 6.817615 3.433984 5.039767 4.293904 2.133864 34 H 4.129600 4.774444 5.744028 0.976566 3.221744 35 H 2.845341 2.276340 6.218722 3.354444 4.120133 36 H 2.454349 7.240265 10.612938 6.055108 6.874773 37 H 4.424470 8.703794 11.370050 6.580960 7.283186 38 H 6.770438 10.780647 12.692951 7.986082 8.780119 39 H 7.115400 9.737012 9.783812 5.805839 7.448807 40 H 4.918650 7.365354 7.994589 3.638741 5.615859 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112943 43 H 7.354135 2.554271 4.505625 5.761816 5.435903 44 H 4.186255 2.294825 6.136807 3.358537 2.074346 45 H 3.532778 3.821736 6.767376 2.726184 2.042325 46 H 4.196418 4.643690 5.470445 2.617548 5.175025 47 H 3.436256 4.390953 6.571118 3.936943 5.960281 48 H 4.593229 3.475721 4.882342 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421713 0.000000 9 N 9.140552 11.220749 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903792 0.000000 11 C 2.200994 1.318668 5.660004 11.303672 2.087024 12 C 2.437581 3.602458 3.365353 10.022223 3.475125 13 C 3.303477 4.415657 2.969721 10.005794 4.296302 14 C 4.612444 5.899013 2.477097 10.046991 5.730594 15 C 5.741402 6.934311 3.180422 10.373500 6.784853 16 C 4.718836 6.436029 1.300248 8.886053 5.988515 17 C 6.051452 8.058601 2.302734 7.749851 7.363958 18 C 5.247954 7.370254 1.381593 6.857718 6.549601 19 C 8.214372 10.353476 6.488913 1.157220 9.063306 20 C 5.621257 7.855850 2.467293 5.384142 6.838744 21 C 6.523836 8.771610 3.729672 4.825820 7.696243 22 C 7.239439 9.484556 4.874556 3.504900 8.302534 23 C 7.161418 9.367066 5.086922 2.591465 8.131490 24 C 6.346326 8.512003 4.253890 3.506461 7.319885 25 C 5.523833 7.717482 2.875532 4.827910 6.632530 26 C 4.034170 4.378971 4.429816 11.345653 4.667257 27 C 4.409645 4.486983 5.192894 11.526329 4.793369 28 C 5.493266 5.065065 6.538874 12.842702 5.642459 29 C 6.183154 5.524648 7.208200 13.923974 6.315786 30 C 5.922265 5.433297 6.683942 13.784517 6.220319 31 C 4.914841 4.879245 5.358008 12.559790 5.444254 32 H 2.098004 2.150684 6.344554 9.601195 1.080948 33 H 3.229866 2.145189 6.157200 12.251872 3.146155 34 H 3.230473 5.010930 1.933012 8.156672 4.366460 35 H 5.091318 6.136741 3.316961 10.938493 6.148906 36 H 6.924939 8.953030 3.344976 7.700965 8.222030 37 H 6.892907 9.094239 4.065644 5.629524 8.089914 38 H 8.066772 10.291204 5.831111 3.485881 9.097243 39 H 6.604243 8.657403 4.894090 3.488859 7.457328 40 H 5.119182 7.208122 2.530722 5.641237 6.206028 41 H 4.201997 4.550503 4.944996 10.729436 4.595768 42 H 7.129333 6.249629 8.280943 14.926801 7.140275 43 H 6.715137 6.103014 7.438729 14.689734 6.986876 44 H 3.263698 3.958504 4.077602 10.951254 4.120688 45 H 2.520374 4.181391 2.755496 9.195465 3.746157 46 H 5.635926 6.957634 3.005704 9.656271 6.662366 47 H 6.638057 7.923503 3.472888 10.549275 7.743680 48 H 6.092837 6.951969 4.187343 11.338532 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976453 2.526698 1.506845 2.481719 17 C 7.236343 4.808035 4.826088 3.916754 4.665900 18 C 6.680747 4.390959 4.277089 3.673236 4.351178 19 C 10.349761 8.951821 8.927774 8.921264 9.276822 20 C 7.383738 5.363039 5.287829 4.937675 5.488933 21 C 8.362295 6.396938 6.525166 6.143800 6.775062 22 C 9.233758 7.471601 7.589845 7.341021 7.892035 23 C 9.233197 7.660974 7.624629 7.539662 7.941798 24 C 8.356051 6.823524 6.599961 6.600224 6.884437 25 C 7.388643 5.631537 5.348163 5.240417 5.573903 26 C 3.311829 2.515272 1.525467 2.537207 2.998824 27 C 3.728502 3.582607 2.535950 3.621160 3.663566 28 C 4.389201 4.717835 3.805916 4.764108 4.653952 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367898 4.385601 3.844191 4.417132 4.637187 31 C 3.678108 3.103677 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222119 6.633791 7.634832 33 H 1.080397 2.862560 3.591018 4.876494 5.919298 34 H 4.378168 2.658184 1.930825 2.489939 3.086000 35 H 4.917050 2.740301 2.164064 1.091867 2.153751 36 H 8.159777 5.769110 5.885543 4.952577 5.662554 37 H 8.604617 6.548546 6.813257 6.306127 7.047893 38 H 10.066952 8.330091 8.549213 8.270338 8.869593 39 H 8.604203 7.280116 6.942033 7.076629 7.227352 40 H 6.845704 5.148822 4.635750 4.618394 4.802835 41 H 4.016008 3.827847 2.732284 3.865170 3.817037 42 H 5.527470 6.121989 5.430737 6.168617 6.057671 43 H 5.013231 5.061997 4.689609 5.088483 5.348190 44 H 2.725999 1.089814 2.184531 2.816713 4.228145 45 H 3.299219 1.089354 2.176918 2.735602 4.181211 46 H 6.069625 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883321 4.245124 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716853 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295908 6.771166 27 C 4.878296 7.245450 6.566107 10.540947 7.384105 28 C 6.127901 8.532494 7.914708 11.877401 8.761552 29 C 6.575930 8.988851 8.556218 12.919436 9.553523 30 C 5.869398 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612005 11.484814 7.766191 32 H 6.772559 7.962719 7.060496 8.854805 7.138081 33 H 5.741493 7.651102 7.229806 11.268233 8.081981 34 H 2.451168 4.201298 3.186767 7.100562 3.790041 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742417 2.723920 4.581958 2.158009 38 H 6.859627 5.067073 4.644701 2.672084 3.401621 39 H 6.183639 5.870717 4.631880 2.673226 3.401334 40 H 3.782503 4.021676 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296222 9.786969 6.927983 42 H 7.639254 10.054215 9.631882 13.937844 10.623507 43 H 6.509481 8.771562 8.658744 13.616884 9.865589 44 H 3.391319 5.163533 5.013871 9.865013 6.126699 45 H 2.566225 3.952365 3.545709 8.111452 4.479864 46 H 2.769555 4.794071 4.199598 8.596573 5.102669 47 H 2.685485 4.465475 4.391186 9.443543 5.585742 48 H 3.436835 5.699227 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032092 7.931295 6.723578 27 C 8.708498 9.616673 9.375171 8.161163 7.077489 28 C 10.088627 10.998327 10.734663 9.499881 8.439008 29 C 10.842941 11.851615 11.714367 10.535079 9.393700 30 C 10.318474 11.425878 11.450525 10.366119 9.137303 31 C 8.964456 10.094441 10.178190 9.144784 7.885518 32 H 7.904225 8.342053 8.066684 7.310048 6.814895 33 H 9.087713 10.044240 10.101198 9.207091 8.159298 34 H 5.113540 6.002987 5.845741 4.732424 3.546455 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929043 4.246081 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271297 9.065226 8.692090 7.425250 6.442467 42 H 11.919788 12.917796 12.752300 11.552659 10.432632 43 H 11.041168 12.200672 12.309054 11.271461 10.010178 44 H 7.081483 8.234130 8.545227 7.775782 6.546565 45 H 5.411426 6.506044 6.802106 6.089285 4.906393 46 H 6.455906 7.444828 7.324652 6.170911 4.939777 47 H 6.780478 7.938247 8.093225 7.130920 5.817628 48 H 7.837399 8.942070 8.944589 7.837207 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628046 6.451515 7.214096 7.222856 33 H 3.154583 3.663400 4.068297 4.068388 3.605794 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036020 4.987790 5.044227 4.092298 36 H 7.308899 8.320944 9.602676 10.028797 9.212818 37 H 8.334125 9.147342 10.513013 11.153249 10.504687 38 H 10.051031 10.637745 12.021081 12.844284 12.372091 39 H 8.156043 8.202211 9.488765 10.616712 10.588986 40 H 5.909367 6.146842 7.486506 8.491048 8.327083 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968192 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649658 4.729936 5.436237 5.220043 47 H 4.008904 4.725185 5.635941 5.959917 5.408476 48 H 2.672601 3.194833 3.928991 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482863 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996798 4.958493 0.000000 35 H 2.825995 7.126517 4.790435 3.490808 0.000000 36 H 7.857975 8.771439 8.579793 5.241502 5.210259 37 H 9.129041 8.364922 9.264293 5.641459 6.806733 38 H 11.025363 9.094107 10.880904 7.025231 8.932640 39 H 9.443123 7.358046 9.480511 5.016880 8.082116 40 H 7.133609 6.456032 7.577540 2.763009 5.631867 41 H 3.363282 5.287721 4.219918 3.180649 4.520111 42 H 3.383830 7.994883 4.832785 6.932983 6.050648 43 H 2.132291 8.009854 4.112018 6.554897 4.560613 44 H 2.795304 5.157569 2.687342 3.642213 2.566843 45 H 4.096929 4.596038 3.788581 2.556634 3.026864 46 H 4.243606 7.405494 6.247123 2.661313 3.059937 47 H 4.431358 8.590076 6.841756 3.892254 2.515895 48 H 3.072643 7.889575 5.747164 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821450 10.108609 7.363618 5.465907 42 H 11.090127 12.235553 13.915614 11.593427 9.509797 43 H 9.718462 11.143415 13.114941 11.547313 9.242506 44 H 6.059220 7.091794 9.038689 8.290312 6.108957 45 H 4.860855 5.513440 7.322382 6.659499 4.598435 46 H 5.801914 6.886820 8.469244 6.397730 4.060286 47 H 5.352699 6.962118 8.866995 7.550215 5.159904 48 H 6.692477 8.111261 9.929694 8.104832 5.718825 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967127 4.508141 0.000000 45 H 4.571877 7.185464 6.066507 1.770685 0.000000 46 H 3.490950 6.390440 6.053682 4.763553 4.408176 47 H 4.893989 6.873573 5.987125 4.914532 4.827104 48 H 3.557203 5.135109 4.549718 4.420178 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779087631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000007 -0.000005 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3097. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3314 1965. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000217 -0.000000081 2 9 0.000000239 0.000000707 0.000000377 3 9 0.000000111 0.000000633 0.000000102 4 8 -0.000000009 0.000000088 0.000000007 5 7 0.000000294 -0.000000095 0.000000428 6 7 0.000000205 -0.000000092 0.000000505 7 7 0.000000640 -0.000000154 0.000000623 8 7 -0.000000138 -0.000000025 -0.000000220 9 7 -0.000000399 -0.000001528 -0.000000633 10 6 0.000000370 -0.000000394 0.000000503 11 6 0.000000406 -0.000000085 0.000000558 12 6 0.000000231 0.000000083 0.000000283 13 6 0.000000060 0.000000321 0.000000060 14 6 0.000000002 0.000000360 0.000000013 15 6 -0.000000175 0.000000548 -0.000000212 16 6 -0.000000099 0.000000176 -0.000000111 17 6 -0.000000170 -0.000000141 -0.000000227 18 6 -0.000000189 -0.000000201 -0.000000184 19 6 -0.000000724 -0.000001064 -0.000000894 20 6 -0.000000222 -0.000000486 -0.000000371 21 6 -0.000000186 -0.000000650 -0.000000263 22 6 -0.000000070 -0.000001009 -0.000000491 23 6 -0.000000322 -0.000001029 -0.000000434 24 6 -0.000000417 -0.000000839 -0.000000335 25 6 -0.000000238 -0.000000654 -0.000000422 26 6 0.000000092 0.000000470 0.000000171 27 6 0.000000033 0.000000477 0.000000163 28 6 0.000000086 0.000000668 0.000000225 29 6 0.000000222 0.000000872 0.000000291 30 6 0.000000240 0.000000879 0.000000412 31 6 0.000000311 0.000000636 0.000000324 32 1 0.000000389 -0.000000522 0.000000521 33 1 0.000000479 0.000000247 0.000000583 34 1 -0.000000058 -0.000000068 -0.000000122 35 1 0.000000044 0.000000508 0.000000096 36 1 -0.000000167 -0.000000195 -0.000000215 37 1 -0.000000194 -0.000000588 -0.000000266 38 1 -0.000000298 -0.000001034 -0.000000482 39 1 -0.000000463 -0.000000876 -0.000000600 40 1 -0.000000323 -0.000000431 -0.000000429 41 1 0.000000008 0.000000306 0.000000011 42 1 0.000000241 0.000001018 0.000000371 43 1 0.000000321 0.000001040 0.000000481 44 1 0.000000329 0.000000277 0.000000454 45 1 0.000000203 -0.000000055 0.000000232 46 1 -0.000000258 0.000000397 -0.000000329 47 1 -0.000000250 0.000000599 -0.000000308 48 1 -0.000000153 0.000000686 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001528 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000073 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -3.41D-11 DEPred=-1.96D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.38064548D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.336023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927025 6.670897 2 9 0 -1.997769 10.815079 2.821730 3 9 0 2.359752 9.388042 -0.061905 4 8 0 1.085624 8.421259 4.461243 5 7 0 1.126761 11.192994 5.092114 6 7 0 2.133631 10.914682 5.950933 7 7 0 2.715843 12.606077 4.574922 8 7 0 -0.490481 7.381940 6.489619 9 7 0 3.766033 4.254047 11.994186 10 6 0 3.058678 11.785237 5.601566 11 6 0 1.495613 12.200605 4.282488 12 6 0 -0.102828 10.428013 5.112362 13 6 0 -0.055580 9.191738 4.175586 14 6 0 -1.349483 8.336417 4.371342 15 6 0 -1.363210 7.113830 3.443060 16 6 0 -1.475573 7.878479 5.801369 17 6 0 -2.192667 7.231321 8.033141 18 6 0 -0.873230 7.015054 7.765431 19 6 0 2.984007 4.723184 11.281793 20 6 0 0.122020 6.432876 8.683168 21 6 0 -0.114124 6.374148 10.060772 22 6 0 0.817865 5.812407 10.915234 23 6 0 2.013703 5.303853 10.399528 24 6 0 2.264825 5.364858 9.026403 25 6 0 1.323765 5.925770 8.179822 26 6 0 0.065310 9.651163 2.725978 27 6 0 1.174699 9.300942 1.960743 28 6 0 1.276533 9.742007 0.653132 29 6 0 0.310462 10.530592 0.055133 30 6 0 -0.801528 10.887467 0.807223 31 6 0 -0.900513 10.445483 2.112994 32 1 0 4.012291 11.835313 6.108085 33 1 0 0.851272 12.602804 3.514166 34 1 0 0.925568 7.985669 5.320501 35 1 0 -2.207852 8.969389 4.137412 36 1 0 -2.742823 7.006216 8.933929 37 1 0 -1.027289 6.785562 10.475290 38 1 0 0.628447 5.772848 11.981488 39 1 0 3.192691 4.971015 8.628274 40 1 0 1.513338 5.968170 7.114565 41 1 0 1.952447 8.686524 2.392902 42 1 0 0.429444 10.854594 -0.971507 43 1 0 -1.592434 11.502698 0.395378 44 1 0 -0.928578 11.082725 4.834544 45 1 0 -0.245244 10.104512 6.142778 46 1 0 -0.478080 6.499652 3.616355 47 1 0 -2.251502 6.506129 3.627336 48 1 0 -1.372642 7.422598 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650603 4.233874 4.797597 0.000000 5 N 5.476885 3.880741 5.598395 2.842922 0.000000 6 N 5.963087 5.183657 6.207736 3.087824 1.352337 7 N 7.660939 5.338491 5.655326 4.492576 2.188486 8 N 2.551573 5.245166 7.420966 2.771029 4.369510 9 N 9.342944 12.665011 13.178956 9.016401 10.136732 10 C 7.242462 5.851183 6.189502 4.063204 2.083890 11 C 6.630855 4.032024 5.246999 3.805720 1.344183 12 C 4.116097 2.997936 5.823992 2.421453 1.448272 13 C 4.044521 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994217 5.875204 2.438242 3.848548 15 C 3.699066 3.806305 5.596184 2.956832 5.055582 16 C 1.735330 4.215989 7.167042 2.941136 4.273312 17 C 1.718775 6.327726 9.534450 4.992154 5.946688 18 C 2.540405 6.336006 8.794910 4.090499 5.348062 19 C 8.188602 11.554304 12.281290 7.987461 9.144394 20 C 3.985330 7.619295 9.498250 4.765170 6.046808 21 C 4.700656 8.699064 10.847682 6.081512 7.031972 22 C 6.073186 9.922667 11.647325 6.966477 7.934410 23 C 6.759168 10.192573 11.235744 6.770730 7.977298 24 C 6.291671 9.293686 9.939435 5.618967 7.123271 25 C 4.977408 7.977912 8.999259 4.484642 6.108715 26 C 5.271428 2.370688 3.620219 2.358993 3.017038 27 C 6.426981 3.619180 2.345856 2.652221 3.658913 28 C 7.589228 4.071283 1.345338 4.035161 4.672510 29 C 7.832710 3.614266 2.349193 4.946106 5.145512 30 C 6.919365 2.344028 3.605184 4.795350 4.708708 31 C 5.605983 1.357526 4.059273 3.681914 3.680186 32 H 8.027166 6.925448 6.840233 4.788866 3.125869 33 H 6.817631 3.434016 5.039691 4.293856 2.133864 34 H 4.129593 4.774444 5.744026 0.976566 3.221735 35 H 2.845341 2.276341 6.218725 3.354444 4.120135 36 H 2.454349 7.240271 10.612935 6.055103 6.874760 37 H 4.424473 8.703782 11.370023 6.580932 7.283129 38 H 6.770440 10.780644 12.692926 7.986062 8.780078 39 H 7.115396 9.737038 9.783820 5.805865 7.448860 40 H 4.918644 7.365381 7.994603 3.638778 5.615919 41 H 6.570624 4.507643 2.585363 2.258269 3.774903 42 H 8.864412 4.503506 2.589255 5.988862 6.112959 43 H 7.354139 2.554271 4.505625 5.761816 5.435924 44 H 4.186267 2.294825 6.136797 3.358536 2.074348 45 H 3.532761 3.821729 6.767380 2.726190 2.042323 46 H 4.196425 4.643683 5.470437 2.617551 5.175020 47 H 3.436263 4.390949 6.571118 3.936945 5.960280 48 H 4.593233 3.475711 4.882345 3.362101 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433555 6.421696 0.000000 9 N 9.140553 11.220730 7.629016 0.000000 10 C 1.317434 1.358423 5.724874 9.903775 0.000000 11 C 2.200994 1.318668 5.659994 11.303667 2.087024 12 C 2.437580 3.602458 3.365363 10.022247 3.475125 13 C 3.303489 4.415650 2.969723 10.005800 4.296308 14 C 4.612444 5.899009 2.477097 10.046990 5.730592 15 C 5.741411 6.934303 3.180418 10.373488 6.784857 16 C 4.718820 6.436018 1.300248 8.886052 5.988498 17 C 6.051413 8.058582 2.302734 7.749848 7.363921 18 C 5.247925 7.370232 1.381593 6.857717 6.549569 19 C 8.214370 10.353455 6.488912 1.157220 9.063286 20 C 5.621234 7.855826 2.467293 5.384141 6.838713 21 C 6.523774 8.771556 3.729668 4.825820 7.696172 22 C 7.239388 9.484504 4.874553 3.504900 8.302470 23 C 7.161409 9.367043 5.086921 2.591465 8.131466 24 C 6.346360 8.512012 4.253893 3.506460 7.319903 25 C 5.523865 7.717492 2.875536 4.827909 6.632547 26 C 4.034200 4.378977 4.429816 11.345655 4.667283 27 C 4.409686 4.486978 5.192891 11.526324 4.793400 28 C 5.493312 5.065071 6.538871 12.842695 5.642501 29 C 6.183198 5.524671 7.208199 13.923971 6.315833 30 C 5.922301 5.433330 6.683943 13.784521 6.220362 31 C 4.914871 4.879271 5.358010 12.559796 5.444287 32 H 2.098004 2.150684 6.344529 9.601168 1.080948 33 H 3.229865 2.145189 6.157194 12.251870 3.146155 34 H 3.230477 5.010902 1.933008 8.156673 4.366448 35 H 5.091316 6.136748 3.316961 10.938494 6.148908 36 H 6.924896 8.953011 3.344976 7.700962 8.221988 37 H 6.892812 9.094161 4.065637 5.629525 8.089812 38 H 8.066699 10.291135 5.831107 3.485880 9.097156 39 H 6.604312 8.657437 4.894094 3.488858 7.457381 40 H 5.119257 7.208163 2.530731 5.641237 6.206086 41 H 4.202036 4.550482 4.944990 10.729427 4.595791 42 H 7.129379 6.249655 8.280941 14.926796 7.140326 43 H 6.715171 6.103056 7.438731 14.689740 6.986921 44 H 3.263692 3.958510 4.077623 10.951287 4.120686 45 H 2.520362 4.181391 2.755510 9.195502 3.746151 46 H 5.635936 6.957615 3.005700 9.656257 6.662366 47 H 6.638060 7.923496 3.472881 10.549255 7.743679 48 H 6.092856 6.951968 4.187340 11.338521 6.995850 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386874 1.551825 0.000000 14 C 4.799419 2.545198 1.563355 0.000000 15 C 5.895150 3.919049 2.562067 1.535127 0.000000 16 C 5.460378 2.976455 2.526698 1.506845 2.481720 17 C 7.236339 4.808037 4.826086 3.916755 4.665902 18 C 6.680738 4.390966 4.277090 3.673235 4.351175 19 C 10.349755 8.951844 8.927780 8.921262 9.276811 20 C 7.383728 5.363052 5.287831 4.937674 5.488928 21 C 8.362262 6.396930 6.525156 6.143796 6.775061 22 C 9.233728 7.471600 7.589838 7.341018 7.892032 23 C 9.233189 7.660994 7.624633 7.539661 7.941788 24 C 8.356068 6.823565 6.599979 6.600226 6.884422 25 C 7.388661 5.631578 5.348182 5.240419 5.573889 26 C 3.311820 2.515273 1.525467 2.537207 2.998822 27 C 3.728476 3.582607 2.535950 3.621160 3.663565 28 C 4.389182 4.717835 3.805916 4.764108 4.653951 29 C 4.697240 5.075126 4.347948 5.118543 5.094457 30 C 4.367912 4.385602 3.844191 4.417132 4.637182 31 C 3.678122 3.103678 2.557357 3.122478 3.617054 32 H 3.130481 4.461632 5.222128 6.633790 7.634839 33 H 1.080397 2.862561 3.590993 4.876488 5.919276 34 H 4.378140 2.658188 1.930825 2.489936 3.085999 35 H 4.917058 2.740299 2.164063 1.091867 2.153751 36 H 8.159775 5.769111 5.885542 4.952578 5.662557 37 H 8.604564 6.548517 6.813235 6.306119 7.047897 38 H 10.066909 8.330079 8.549200 8.270333 8.869593 39 H 8.604237 7.280172 6.942060 7.076634 7.227332 40 H 6.845746 5.148885 4.635784 4.618400 4.802813 41 H 4.015969 3.827846 2.732284 3.865170 3.817038 42 H 5.527470 6.121989 5.430737 6.168617 6.057667 43 H 5.013256 5.061998 4.689609 5.088483 5.348185 44 H 2.726009 1.089814 2.184533 2.816722 4.228151 45 H 3.299223 1.089354 2.176919 2.735596 4.181208 46 H 6.069601 4.220293 2.781828 2.168653 1.091192 47 H 6.848150 4.712035 3.512142 2.171897 1.091935 48 H 5.883311 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431840 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606243 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226922 0.000000 21 C 4.717952 3.027603 2.501118 3.716852 1.398931 22 C 5.973284 4.402622 3.771925 2.452131 2.418947 23 C 6.320349 5.196967 4.266269 1.434245 2.792678 24 C 5.541635 4.933507 3.763055 2.452703 2.418695 25 C 4.160097 3.753835 2.486975 3.718177 1.398108 26 C 3.869724 6.254605 5.764201 10.295909 6.771166 27 C 4.878295 7.245448 6.566103 10.540942 7.384100 28 C 6.127901 8.532492 7.914705 11.877394 8.761547 29 C 6.575930 8.988852 8.556216 12.919433 9.553521 30 C 5.869399 8.216846 7.963503 12.729701 9.095429 31 C 4.530377 6.859201 6.612007 11.484820 7.766194 32 H 6.772538 7.962669 7.060454 8.854773 7.138038 33 H 5.741494 7.651113 7.229807 11.268230 8.081979 34 H 2.451163 4.201291 3.186761 7.100562 3.790037 35 H 2.120158 4.265890 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597066 2.932392 37 H 4.820888 2.742426 2.723919 4.581958 2.158008 38 H 6.859625 5.067077 4.644701 2.672083 3.401621 39 H 6.183642 5.870711 4.631879 2.673226 3.401334 40 H 3.782507 4.021668 2.686131 4.591149 2.147611 41 H 4.901215 7.149258 6.296216 9.786959 6.927975 42 H 7.639254 10.054216 9.631880 13.937839 10.623504 43 H 6.509483 8.771566 8.658747 13.616889 9.865592 44 H 3.391335 5.163551 5.013892 9.865045 6.126725 45 H 2.566222 3.952361 3.545719 8.111487 4.479885 46 H 2.769556 4.794074 4.199597 8.596559 5.102663 47 H 2.685484 4.465476 4.391181 9.443525 5.585732 48 H 3.436835 5.699229 5.407528 10.257504 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409677 2.784110 2.406219 1.384527 0.000000 26 C 8.035560 9.075588 9.032093 7.931308 6.723591 27 C 8.708482 9.616659 9.375166 8.161170 7.077497 28 C 10.088612 10.998312 10.734657 9.499886 8.439014 29 C 10.842929 11.851604 11.714365 10.535086 9.393708 30 C 10.318466 11.425872 11.450528 10.366130 9.137315 31 C 8.964449 10.094436 10.178195 9.144799 7.885533 32 H 7.904135 8.341969 8.066648 7.310062 6.814908 33 H 9.087694 10.044223 10.101195 9.207103 8.159313 34 H 5.113524 6.002975 5.845741 4.732438 3.546472 35 H 6.797438 8.066000 8.394747 7.543190 6.170658 36 H 2.929052 4.246086 5.260281 5.270592 4.274714 37 H 1.083954 2.131941 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271277 9.065207 8.692081 7.425253 6.442472 42 H 11.919776 12.917784 12.752296 11.552664 10.432639 43 H 11.041163 12.200669 12.309059 11.271475 10.010191 44 H 7.081490 8.234143 8.545258 7.775829 6.546612 45 H 5.411422 6.506051 6.802138 6.089340 4.906447 46 H 6.455906 7.444825 7.324640 6.170892 4.939759 47 H 6.780480 7.938244 8.093208 7.130893 5.817601 48 H 7.837398 8.942067 8.944580 7.837194 6.554265 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638069 5.628091 6.451574 7.214157 7.222908 33 H 3.154547 3.663335 4.068233 4.068348 3.605783 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761200 4.036022 4.987793 5.044231 4.092301 36 H 7.308899 8.320942 9.602675 10.028798 9.212822 37 H 8.334103 9.147317 10.512989 11.153228 10.504671 38 H 10.051016 10.637724 12.021060 12.844267 12.372080 39 H 8.156065 8.202227 9.488778 10.616727 10.589005 40 H 5.909393 6.146864 7.486524 8.491066 8.327104 41 H 2.145403 1.081278 2.144226 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735550 3.982117 4.913679 4.968183 4.034052 45 H 3.460707 4.489029 5.708189 6.127787 5.421312 46 H 3.319648 3.649651 4.729928 5.436228 5.220034 47 H 4.008903 4.725185 5.635941 5.959916 5.408473 48 H 2.672600 3.194836 3.928992 4.239608 3.854499 31 32 33 34 35 31 C 0.000000 32 H 6.482902 0.000000 33 H 3.112245 4.160468 0.000000 34 H 4.435466 4.996790 4.958458 0.000000 35 H 2.825997 7.126517 4.790447 3.490806 0.000000 36 H 7.857978 8.771382 8.579810 5.241496 5.210260 37 H 9.129024 8.364797 9.264261 5.641432 6.806726 38 H 11.025353 9.093995 10.880877 7.025212 8.932636 39 H 9.443145 7.358103 9.480535 5.016906 8.082122 40 H 7.133634 6.456093 7.577571 2.763050 5.631875 41 H 3.363282 5.287761 4.219843 3.180647 4.520112 42 H 3.383830 7.994950 4.832747 6.932982 6.050652 43 H 2.132291 8.009907 4.112028 6.554897 4.560616 44 H 2.795299 5.157566 2.687360 3.642220 2.566851 45 H 4.096926 4.596029 3.788590 2.556645 3.026851 46 H 4.243598 7.405499 6.247086 2.661313 3.059937 47 H 4.431356 8.590077 6.841744 3.892251 2.515896 48 H 3.072636 7.889596 5.747139 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.708957 2.456763 0.000000 39 H 6.282180 4.950988 4.296781 0.000000 40 H 4.743683 4.291548 4.950568 2.471003 0.000000 41 H 8.225207 8.821421 10.108584 7.363632 5.465928 42 H 11.090129 12.235532 13.915597 11.593439 9.509813 43 H 9.718467 11.143401 13.114932 11.547333 9.242527 44 H 6.059239 7.091782 9.038691 8.290371 6.109021 45 H 4.860850 5.513409 7.322376 6.659570 4.598512 46 H 5.801918 6.886825 8.469244 6.397704 4.060258 47 H 5.352701 6.962130 8.866998 7.550179 5.159864 48 H 6.692479 8.111263 9.929693 8.104816 5.718808 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472550 5.967118 4.508135 0.000000 45 H 4.571882 7.185463 6.066503 1.770685 0.000000 46 H 3.490946 6.390430 6.053672 4.763558 4.408179 47 H 4.893990 6.873571 5.987122 4.914541 4.827098 48 H 3.557209 5.135106 4.549710 4.420179 4.743268 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302368 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778011616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000012 0.000010 -0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3124 1515. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 0.000000269 -0.000000013 2 9 0.000000437 0.000000637 0.000000322 3 9 0.000000227 0.000000594 0.000000002 4 8 0.000000152 -0.000000050 0.000000110 5 7 0.000000041 0.000000378 0.000000080 6 7 0.000000639 -0.000000336 0.000000575 7 7 0.000000332 -0.000000006 0.000000720 8 7 -0.000000310 -0.000000036 -0.000000187 9 7 -0.000000646 -0.000001333 -0.000000868 10 6 0.000000409 -0.000000627 0.000000418 11 6 0.000000537 -0.000000135 0.000000775 12 6 0.000000167 -0.000000384 0.000000172 13 6 -0.000000068 0.000000678 0.000000076 14 6 0.000000014 0.000000283 0.000000068 15 6 -0.000000175 0.000000656 -0.000000114 16 6 0.000000145 0.000000031 -0.000000032 17 6 -0.000000221 -0.000000056 -0.000000310 18 6 -0.000000039 -0.000000251 -0.000000284 19 6 -0.000000062 -0.000001506 -0.000000271 20 6 -0.000000269 -0.000000487 -0.000000214 21 6 -0.000000293 -0.000000681 -0.000000550 22 6 -0.000000333 -0.000000940 -0.000000498 23 6 -0.000000485 -0.000000919 -0.000000521 24 6 -0.000000426 -0.000000708 -0.000000684 25 6 -0.000000264 -0.000000551 -0.000000434 26 6 0.000000015 0.000000462 0.000000249 27 6 0.000000361 0.000000373 -0.000000089 28 6 -0.000000187 0.000000703 0.000000544 29 6 0.000000274 0.000000903 0.000000161 30 6 0.000000425 0.000000846 0.000000302 31 6 -0.000000088 0.000000839 0.000000516 32 1 0.000000448 -0.000000525 0.000000464 33 1 0.000000462 0.000000315 0.000000664 34 1 -0.000000025 -0.000000133 -0.000000072 35 1 -0.000000048 0.000000582 0.000000045 36 1 -0.000000116 -0.000000174 -0.000000215 37 1 -0.000000191 -0.000000669 -0.000000248 38 1 -0.000000315 -0.000001109 -0.000000380 39 1 -0.000000356 -0.000000844 -0.000000580 40 1 -0.000000286 -0.000000365 -0.000000404 41 1 -0.000000027 0.000000321 -0.000000014 42 1 0.000000216 0.000001020 0.000000423 43 1 0.000000313 0.000001049 0.000000504 44 1 0.000000233 0.000000307 0.000000325 45 1 0.000000226 -0.000000020 0.000000327 46 1 -0.000000255 0.000000375 -0.000000335 47 1 -0.000000276 0.000000562 -0.000000314 48 1 -0.000000139 0.000000662 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000086 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 4.14D-11 DEPred=-4.34D-11 R=-9.54D-01 Trust test=-9.54D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.33336731D-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= 2.84207049D-03 Quartic linear search produced a step of -0.77204. Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A5 2.26184 0.00000 -0.00000 0.00000 -0.00000 2.26184 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 0.00000 1.86892 A24 1.91248 0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14053 -0.00000 -0.00000 0.00000 -0.00000 2.14053 A41 2.15916 0.00000 0.00000 -0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 -0.00000 0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 0.00000 2.11279 A49 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A50 2.07647 0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07763 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 -0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 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0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 -0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 -0.00000 0.00000 -0.00000 -3.11388 D5 1.25576 -0.00000 -0.00001 0.00000 -0.00001 1.25575 D6 -0.85313 0.00000 -0.00001 0.00000 -0.00001 -0.85314 D7 -2.95110 0.00000 -0.00001 0.00000 -0.00001 -2.95111 D8 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 -0.00000 -0.00000 3.11652 D10 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0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.172252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927032 6.670899 2 9 0 -1.997757 10.815086 2.821741 3 9 0 2.359752 9.388037 -0.061906 4 8 0 1.085625 8.421244 4.461241 5 7 0 1.126767 11.192994 5.092103 6 7 0 2.133664 10.914670 5.950887 7 7 0 2.715823 12.606101 4.574898 8 7 0 -0.490484 7.381937 6.489622 9 7 0 3.766028 4.254051 11.994194 10 6 0 3.058695 11.785239 5.601512 11 6 0 1.495588 12.200627 4.282490 12 6 0 -0.102815 10.428003 5.112368 13 6 0 -0.055575 9.191731 4.175588 14 6 0 -1.349482 8.336416 4.371345 15 6 0 -1.363214 7.113829 3.443063 16 6 0 -1.475574 7.878478 5.801371 17 6 0 -2.192671 7.231326 8.033144 18 6 0 -0.873234 7.015052 7.765434 19 6 0 2.984001 4.723185 11.281800 20 6 0 0.122014 6.432874 8.683171 21 6 0 -0.114144 6.374117 10.060772 22 6 0 0.817845 5.812378 10.915235 23 6 0 2.013697 5.303853 10.399534 24 6 0 2.264833 5.364885 9.026413 25 6 0 1.323773 5.925795 8.179831 26 6 0 0.065315 9.651159 2.725982 27 6 0 1.174702 9.300936 1.960744 28 6 0 1.276535 9.742005 0.653135 29 6 0 0.310467 10.530595 0.055139 30 6 0 -0.801520 10.887474 0.807232 31 6 0 -0.900504 10.445486 2.113002 32 1 0 4.012323 11.835311 6.108004 33 1 0 0.851222 12.602839 3.514197 34 1 0 0.925570 7.985656 5.320501 35 1 0 -2.207848 8.969392 4.137414 36 1 0 -2.742827 7.006225 8.933932 37 1 0 -1.027321 6.785508 10.475288 38 1 0 0.628416 5.772797 11.981486 39 1 0 3.192710 4.971064 8.628287 40 1 0 1.513358 5.968216 7.114577 41 1 0 1.952447 8.686512 2.392899 42 1 0 0.429449 10.854601 -0.971500 43 1 0 -1.592424 11.502710 0.395390 44 1 0 -0.928573 11.082710 4.834560 45 1 0 -0.245216 10.104500 6.142785 46 1 0 -0.478089 6.499645 3.616361 47 1 0 -2.251512 6.506134 3.627336 48 1 0 -1.372640 7.422596 2.396462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650604 4.233874 4.797598 0.000000 5 N 5.476890 3.880722 5.598386 2.842935 0.000000 6 N 5.963113 5.183639 6.207689 3.087816 1.352338 7 N 7.660942 5.338457 5.655322 4.492604 2.188486 8 N 2.551573 5.245163 7.420970 2.771030 4.369521 9 N 9.342946 12.665003 13.178959 9.016398 10.136740 10 C 7.242482 5.851156 6.189459 4.063211 2.083890 11 C 6.630848 4.031993 5.247020 3.805754 1.344183 12 C 4.116095 2.997934 5.823991 2.421454 1.448272 13 C 4.044521 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994217 5.875205 2.438242 3.848550 15 C 3.699065 3.806310 5.596187 2.956828 5.055583 16 C 1.735330 4.215986 7.167043 2.941137 4.273319 17 C 1.718774 6.327721 9.534453 4.992156 5.946697 18 C 2.540405 6.336001 8.794914 4.090501 5.348074 19 C 8.188604 11.554297 12.281295 7.987459 9.144403 20 C 3.985330 7.619290 9.498254 4.765171 6.046821 21 C 4.700655 8.699067 10.847695 6.081523 7.032006 22 C 6.073186 9.922668 11.647336 6.966486 7.934439 23 C 6.759169 10.192566 11.235748 6.770728 7.977308 24 C 6.291674 9.293671 9.939432 5.618955 7.123261 25 C 4.977411 7.977898 8.999255 4.484628 6.108703 26 C 5.271427 2.370688 3.620220 2.358993 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658906 28 C 7.589227 4.071283 1.345338 4.035162 4.672498 29 C 7.832708 3.614266 2.349193 4.946107 5.145495 30 C 6.919362 2.344028 3.605184 4.795351 4.708688 31 C 5.605980 1.357526 4.059273 3.681915 3.680168 32 H 8.027195 6.925420 6.840170 4.788867 3.125869 33 H 6.817609 3.433982 5.039755 4.293901 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221748 35 H 2.845341 2.276340 6.218723 3.354444 4.120132 36 H 2.454349 7.240264 10.612937 6.055104 6.874768 37 H 4.424472 8.703794 11.370043 6.580952 7.283180 38 H 6.770439 10.780649 12.692942 7.986075 8.780119 39 H 7.115399 9.737018 9.783809 5.805843 7.448834 40 H 4.918648 7.365359 7.994590 3.638749 5.615884 41 H 6.570626 4.507643 2.585363 2.258270 3.774903 42 H 8.864410 4.503506 2.589255 5.988862 6.112941 43 H 7.354135 2.554271 4.505625 5.761816 5.435902 44 H 4.186247 2.294824 6.136805 3.358537 2.074346 45 H 3.532770 3.821736 6.767376 2.726185 2.042325 46 H 4.196421 4.643689 5.470448 2.617550 5.175027 47 H 3.436264 4.390950 6.571120 3.936943 5.960282 48 H 4.593235 3.475719 4.882343 3.362094 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433576 6.421718 0.000000 9 N 9.140570 11.220768 7.629016 0.000000 10 C 1.317434 1.358423 5.724900 9.903812 0.000000 11 C 2.200994 1.318668 5.660008 11.303687 2.087024 12 C 2.437581 3.602458 3.365358 10.022234 3.475125 13 C 3.303479 4.415656 2.969722 10.005794 4.296303 14 C 4.612446 5.899012 2.477096 10.046989 5.730594 15 C 5.741405 6.934309 3.180418 10.373490 6.784854 16 C 4.718837 6.436028 1.300248 8.886052 5.988515 17 C 6.051446 8.058597 2.302734 7.749851 7.363953 18 C 5.247956 7.370256 1.381593 6.857718 6.549603 19 C 8.214390 10.353493 6.488912 1.157220 9.063325 20 C 5.621265 7.855857 2.467293 5.384141 6.838752 21 C 6.523835 8.771610 3.729671 4.825820 7.696242 22 C 7.239442 9.484560 4.874556 3.504900 8.302537 23 C 7.161433 9.367080 5.086921 2.591465 8.131506 24 C 6.346352 8.512026 4.253890 3.506460 7.319912 25 C 5.523856 7.717501 2.875532 4.827909 6.632553 26 C 4.034172 4.378968 4.429816 11.345652 4.667257 27 C 4.409647 4.486978 5.192893 11.526324 4.793369 28 C 5.493268 5.065059 6.538873 12.842696 5.642458 29 C 6.183155 5.524643 7.208200 13.923970 6.315785 30 C 5.922265 5.433294 6.683942 13.784517 6.220318 31 C 4.914842 4.879243 5.358008 12.559791 5.444253 32 H 2.098004 2.150684 6.344560 9.601219 1.080948 33 H 3.229866 2.145189 6.157204 12.251886 3.146155 34 H 3.230481 5.010932 1.933010 8.156670 4.366465 35 H 5.091318 6.136740 3.316961 10.938493 6.148906 36 H 6.924931 8.953024 3.344975 7.700965 8.222022 37 H 6.892896 9.094230 4.065643 5.629524 8.089902 38 H 8.066769 10.291203 5.831110 3.485881 9.097240 39 H 6.604279 8.657434 4.894090 3.488858 7.457366 40 H 5.119215 7.208149 2.530723 5.641236 6.206061 41 H 4.201999 4.550498 4.944994 10.729429 4.595768 42 H 7.129334 6.249623 8.280943 14.926796 7.140274 43 H 6.715137 6.103011 7.438730 14.689735 6.986875 44 H 3.263698 3.958506 4.077607 10.951266 4.120688 45 H 2.520372 4.181391 2.755504 9.195478 3.746156 46 H 5.635931 6.957634 3.005698 9.656257 6.662369 47 H 6.638060 7.923502 3.472885 10.549264 7.743682 48 H 6.092839 6.951966 4.187339 11.338520 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799421 2.545197 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526697 1.506845 2.481719 17 C 7.236340 4.808032 4.826086 3.916754 4.665902 18 C 6.680749 4.390961 4.277089 3.673235 4.351176 19 C 10.349776 8.951831 8.927775 8.921262 9.276813 20 C 7.383744 5.363044 5.287829 4.937674 5.488929 21 C 8.362296 6.396939 6.525164 6.143799 6.775059 22 C 9.233762 7.471605 7.589844 7.341020 7.892031 23 C 9.233209 7.660983 7.624630 7.539660 7.941790 24 C 8.356071 6.823538 6.599965 6.600222 6.884426 25 C 7.388660 5.631550 5.348167 5.240415 5.573894 26 C 3.311825 2.515272 1.525467 2.537207 2.998824 27 C 3.728496 3.582606 2.535950 3.621160 3.663568 28 C 4.389195 4.717834 3.805916 4.764108 4.653954 29 C 4.697235 5.075125 4.347948 5.118543 5.094461 30 C 4.367893 4.385601 3.844191 4.417132 4.637187 31 C 3.678105 3.103677 2.557356 3.122478 3.617057 32 H 3.130481 4.461633 5.222120 6.633792 7.634835 33 H 1.080397 2.862560 3.591014 4.876491 5.919293 34 H 4.378170 2.658186 1.930825 2.489938 3.085998 35 H 4.917049 2.740300 2.164064 1.091867 2.153751 36 H 8.159772 5.769105 5.885541 4.952577 5.662557 37 H 8.604611 6.548541 6.813253 6.306126 7.047893 38 H 10.066952 8.330092 8.549210 8.270337 8.869590 39 H 8.604229 7.280134 6.942039 7.076628 7.227339 40 H 6.845727 5.148840 4.635758 4.618392 4.802823 41 H 4.016002 3.827846 2.732284 3.865172 3.817039 42 H 5.527464 6.121988 5.430737 6.168617 6.057671 43 H 5.013227 5.061996 4.689608 5.088482 5.348189 44 H 2.726000 1.089814 2.184531 2.816712 4.228144 45 H 3.299219 1.089354 2.176919 2.735603 4.181212 46 H 6.069624 4.220292 2.781830 2.168653 1.091192 47 H 6.848155 4.712035 3.512143 2.171897 1.091935 48 H 5.883317 4.245123 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738138 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027600 2.501118 3.716852 1.398931 22 C 5.973286 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541632 4.933511 3.763055 2.452703 2.418696 25 C 4.160094 3.753839 2.486975 3.718177 1.398108 26 C 3.869723 6.254603 5.764201 10.295906 6.771166 27 C 4.878296 7.245449 6.566105 10.540942 7.384102 28 C 6.127901 8.532493 7.914707 11.877395 8.761550 29 C 6.575930 8.988851 8.556217 12.919432 9.553522 30 C 5.869398 8.216843 7.963502 12.729697 9.095427 31 C 4.530375 6.859198 6.612005 11.484815 7.766191 32 H 6.772559 7.962713 7.060498 8.854827 7.138089 33 H 5.741492 7.651100 7.229809 11.268246 8.081987 34 H 2.451166 4.201294 3.186764 7.100560 3.790038 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742419 2.723920 4.581958 2.158009 38 H 6.859627 5.067075 4.644701 2.672083 3.401621 39 H 6.183639 5.870716 4.631879 2.673226 3.401334 40 H 3.782502 4.021674 2.686132 4.591149 2.147611 41 H 4.901217 7.149261 6.296220 9.786962 6.927979 42 H 7.639254 10.054215 9.631881 13.937839 10.623505 43 H 6.509481 8.771562 8.658744 13.616884 9.865589 44 H 3.391318 5.163530 5.013874 9.865024 6.126706 45 H 2.566226 3.952362 3.545713 8.111465 4.479873 46 H 2.769554 4.794071 4.199594 8.596559 5.102661 47 H 2.685486 4.465480 4.391185 9.443534 5.585738 48 H 3.436835 5.699230 5.407528 10.257503 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075594 9.032091 7.931296 6.723580 27 C 8.708493 9.616668 9.375167 8.161162 7.077488 28 C 10.088622 10.998321 10.734659 9.499879 8.439007 29 C 10.842938 11.851612 11.714365 10.535078 9.393700 30 C 10.318472 11.425877 11.450525 10.366120 9.137304 31 C 8.964455 10.094440 10.178191 9.144787 7.885520 32 H 7.904223 8.342055 8.066702 7.310079 6.814921 33 H 9.087715 10.044245 10.101209 9.207107 8.159312 34 H 5.113535 6.002982 5.845739 4.732426 3.546458 35 H 6.797442 8.066003 8.394746 7.543186 6.170653 36 H 2.929045 4.246083 5.260284 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271290 9.065218 8.692085 7.425247 6.442466 42 H 11.919784 12.917791 12.752296 11.552657 10.432631 43 H 11.041168 12.200672 12.309055 11.271463 10.010180 44 H 7.081485 8.234135 8.545237 7.775796 6.546577 45 H 5.411428 6.506050 6.802118 6.089303 4.906410 46 H 6.455900 7.444820 7.324640 6.170896 4.939764 47 H 6.780478 7.938244 8.093217 7.130908 5.817617 48 H 7.837396 8.942065 8.944580 7.837195 6.554267 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628047 6.451516 7.214097 7.222856 33 H 3.154576 3.663390 4.068285 4.068377 3.605786 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761199 4.036021 4.987791 5.044228 4.092299 36 H 7.308898 8.320943 9.602675 10.028796 9.212818 37 H 8.334120 9.147335 10.513007 11.153244 10.504685 38 H 10.051027 10.637738 12.021074 12.844279 12.372089 39 H 8.156047 8.202212 9.488765 10.616712 10.588988 40 H 5.909371 6.146845 7.486508 8.491049 8.327085 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913686 4.968191 4.034059 45 H 3.460707 4.489026 5.708187 6.127788 5.421314 46 H 3.319655 3.649660 4.729938 5.436239 5.220044 47 H 4.008903 4.725186 5.635942 5.959917 5.408474 48 H 2.672600 3.194834 3.928991 4.239611 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112244 4.160468 0.000000 34 H 4.435466 4.996804 4.958492 0.000000 35 H 2.825995 7.126517 4.790433 3.490807 0.000000 36 H 7.857974 8.771430 8.579791 5.241498 5.210260 37 H 9.129039 8.364908 9.264289 5.641451 6.806735 38 H 11.025362 9.094103 10.880906 7.025224 8.932641 39 H 9.443126 7.358089 9.480532 5.016885 8.082116 40 H 7.133613 6.456069 7.577558 2.763018 5.631867 41 H 3.363282 5.287723 4.219908 3.180649 4.520112 42 H 3.383830 7.994883 4.832774 6.932983 6.050649 43 H 2.132291 8.009854 4.112012 6.554897 4.560613 44 H 2.795303 5.157569 2.687345 3.642215 2.566841 45 H 4.096929 4.596037 3.788582 2.556637 3.026864 46 H 4.243606 7.405499 6.247119 2.661311 3.059937 47 H 4.431356 8.590079 6.841752 3.892253 2.515894 48 H 3.072642 7.889577 5.747157 3.761490 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743693 4.291549 4.950567 2.471003 0.000000 41 H 8.225210 8.821442 10.108600 7.363618 5.465910 42 H 11.090127 12.235548 13.915609 11.593426 9.509798 43 H 9.718462 11.143414 13.114940 11.547315 9.242509 44 H 6.059216 7.091792 9.038692 8.290329 6.108974 45 H 4.860850 5.513436 7.322384 6.659521 4.598457 46 H 5.801915 6.886817 8.469237 6.397712 4.060269 47 H 5.352705 6.962122 8.866995 7.550199 5.159888 48 H 6.692480 8.111261 9.929690 8.104818 5.718812 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967126 4.508140 0.000000 45 H 4.571877 7.185463 6.066507 1.770685 0.000000 46 H 3.490954 6.390441 6.053682 4.763553 4.408178 47 H 4.893991 6.873572 5.987122 4.914530 4.827105 48 H 3.557204 5.135109 4.549717 4.420176 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779180542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000009 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000015 -0.000005 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2709 2644. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000210 -0.000000075 2 9 0.000000264 0.000000701 0.000000382 3 9 0.000000077 0.000000629 0.000000119 4 8 0.000000068 0.000000182 -0.000000033 5 7 0.000000259 0.000000006 0.000000465 6 7 0.000000290 -0.000000242 0.000000480 7 7 0.000000479 -0.000000148 0.000000719 8 7 -0.000000103 0.000000029 -0.000000093 9 7 -0.000000589 -0.000001404 -0.000000768 10 6 0.000000426 -0.000000342 0.000000461 11 6 0.000000518 -0.000000073 0.000000452 12 6 0.000000189 0.000000116 0.000000245 13 6 0.000000036 0.000000271 0.000000093 14 6 0.000000028 0.000000388 0.000000016 15 6 -0.000000178 0.000000522 -0.000000219 16 6 -0.000000086 0.000000132 -0.000000062 17 6 -0.000000119 -0.000000248 -0.000000259 18 6 -0.000000148 -0.000000176 -0.000000220 19 6 -0.000000086 -0.000001446 -0.000000348 20 6 -0.000000245 -0.000000498 -0.000000337 21 6 -0.000000212 -0.000000578 -0.000000415 22 6 -0.000000490 -0.000000874 -0.000000385 23 6 -0.000000441 -0.000000946 -0.000000580 24 6 -0.000000342 -0.000000757 -0.000000732 25 6 -0.000000405 -0.000000612 -0.000000443 26 6 0.000000065 0.000000453 0.000000176 27 6 0.000000103 0.000000445 0.000000100 28 6 0.000000089 0.000000679 0.000000186 29 6 0.000000230 0.000000848 0.000000323 30 6 0.000000278 0.000000886 0.000000377 31 6 0.000000179 0.000000728 0.000000296 32 1 0.000000407 -0.000000566 0.000000500 33 1 0.000000479 0.000000257 0.000000648 34 1 -0.000000093 -0.000000108 -0.000000090 35 1 0.000000036 0.000000521 0.000000096 36 1 -0.000000173 -0.000000197 -0.000000240 37 1 -0.000000172 -0.000000653 -0.000000269 38 1 -0.000000292 -0.000001095 -0.000000402 39 1 -0.000000370 -0.000000861 -0.000000578 40 1 -0.000000285 -0.000000400 -0.000000390 41 1 0.000000001 0.000000285 0.000000017 42 1 0.000000244 0.000001015 0.000000380 43 1 0.000000335 0.000001045 0.000000492 44 1 0.000000337 0.000000315 0.000000476 45 1 0.000000187 -0.000000141 0.000000234 46 1 -0.000000246 0.000000400 -0.000000332 47 1 -0.000000251 0.000000600 -0.000000293 48 1 -0.000000166 0.000000698 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000048 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.73D-11 DEPred=-3.17D-11 R= 5.45D-01 Trust test= 5.45D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.69883873D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.062911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927011 6.670890 2 9 0 -1.997762 10.815089 2.821742 3 9 0 2.359743 9.388042 -0.061912 4 8 0 1.085624 8.421247 4.461236 5 7 0 1.126770 11.192985 5.092111 6 7 0 2.133656 10.914661 5.950909 7 7 0 2.715844 12.606076 4.574914 8 7 0 -0.490482 7.381940 6.489619 9 7 0 3.766032 4.254071 11.994202 10 6 0 3.058697 11.785220 5.601539 11 6 0 1.495610 12.200609 4.282494 12 6 0 -0.102817 10.428003 5.112367 13 6 0 -0.055578 9.191732 4.175585 14 6 0 -1.349484 8.336416 4.371341 15 6 0 -1.363217 7.113831 3.443057 16 6 0 -1.475575 7.878474 5.801367 17 6 0 -2.192673 7.231307 8.033135 18 6 0 -0.873233 7.015048 7.765429 19 6 0 2.984006 4.723202 11.281806 20 6 0 0.122017 6.432876 8.683169 21 6 0 -0.114139 6.374131 10.060771 22 6 0 0.817850 5.812397 10.915236 23 6 0 2.013701 5.303866 10.399537 24 6 0 2.264835 5.364887 9.026415 25 6 0 1.323774 5.925793 8.179830 26 6 0 0.065310 9.651163 2.725979 27 6 0 1.174696 9.300940 1.960739 28 6 0 1.276527 9.742010 0.653130 29 6 0 0.310458 10.530601 0.055137 30 6 0 -0.801528 10.887479 0.807232 31 6 0 -0.900510 10.445490 2.113001 32 1 0 4.012319 11.835288 6.108041 33 1 0 0.851256 12.602819 3.514189 34 1 0 0.925569 7.985658 5.320495 35 1 0 -2.207850 8.969392 4.137414 36 1 0 -2.742830 7.006198 8.933920 37 1 0 -1.027314 6.785526 10.475284 38 1 0 0.628423 5.772824 11.981488 39 1 0 3.192711 4.971063 8.628290 40 1 0 1.513357 5.968205 7.114575 41 1 0 1.952442 8.686516 2.392893 42 1 0 0.429438 10.854607 -0.971502 43 1 0 -1.592432 11.502716 0.395391 44 1 0 -0.928570 11.082716 4.834559 45 1 0 -0.245224 10.104497 6.142783 46 1 0 -0.478089 6.499649 3.616349 47 1 0 -2.251512 6.506134 3.627332 48 1 0 -1.372648 7.422601 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476899 3.880732 5.598392 2.842927 0.000000 6 N 5.963111 5.183649 6.207713 3.087817 1.352338 7 N 7.660952 5.338476 5.655325 4.492587 2.188486 8 N 2.551573 5.245163 7.420970 2.771030 4.369508 9 N 9.342945 12.665003 13.178969 9.016403 10.136720 10 C 7.242483 5.851170 6.189481 4.063203 2.083890 11 C 6.630863 4.032010 5.247010 3.805734 1.344183 12 C 4.116106 2.997935 5.823993 2.421453 1.448272 13 C 4.044525 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848549 15 C 3.699058 3.806309 5.596183 2.956830 5.055582 16 C 1.735330 4.215988 7.167043 2.941138 4.273316 17 C 1.718774 6.327724 9.534452 4.992159 5.946698 18 C 2.540405 6.336002 8.794914 4.090502 5.348065 19 C 8.188603 11.554297 12.281302 7.987463 9.144383 20 C 3.985330 7.619289 9.498256 4.765173 6.046806 21 C 4.700655 8.699062 10.847694 6.081521 7.031983 22 C 6.073185 9.922663 11.647337 6.966486 7.934416 23 C 6.759168 10.192565 11.235753 6.770732 7.977289 24 C 6.291673 9.293675 9.939440 5.618961 7.123248 25 C 4.977410 7.977902 8.999262 4.484634 6.108693 26 C 5.271430 2.370688 3.620220 2.358994 3.017034 27 C 6.426982 3.619180 2.345856 2.652222 3.658910 28 C 7.589227 4.071283 1.345338 4.035162 4.672505 29 C 7.832709 3.614266 2.349193 4.946106 5.145506 30 C 6.919365 2.344028 3.605184 4.795351 4.708700 31 C 5.605984 1.357526 4.059273 3.681915 3.680178 32 H 8.027192 6.925435 6.840201 4.788861 3.125869 33 H 6.817631 3.434001 5.039725 4.293877 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221737 35 H 2.845341 2.276341 6.218723 3.354444 4.120134 36 H 2.454349 7.240269 10.612937 6.055108 6.874772 37 H 4.424471 8.703784 11.370037 6.580947 7.283153 38 H 6.770439 10.780641 12.692942 7.986073 8.780092 39 H 7.115399 9.737025 9.783822 5.805853 7.448825 40 H 4.918648 7.365369 7.994600 3.638760 5.615882 41 H 6.570626 4.507643 2.585363 2.258270 3.774904 42 H 8.864411 4.503506 2.589255 5.988862 6.112952 43 H 7.354138 2.554271 4.505625 5.761816 5.435915 44 H 4.186268 2.294826 6.136803 3.358536 2.074347 45 H 3.532777 3.821733 6.767378 2.726186 2.042324 46 H 4.196417 4.643687 5.470440 2.617550 5.175022 47 H 3.436252 4.390952 6.571117 3.936944 5.960280 48 H 4.593227 3.475717 4.882343 3.362099 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421699 0.000000 9 N 9.140542 11.220727 7.629018 0.000000 10 C 1.317434 1.358422 5.724878 9.903771 0.000000 11 C 2.200994 1.318668 5.659994 11.303660 2.087024 12 C 2.437580 3.602458 3.365354 10.022229 3.475125 13 C 3.303483 4.415652 2.969721 10.005797 4.296304 14 C 4.612444 5.899010 2.477097 10.046992 5.730592 15 C 5.741406 6.934305 3.180423 10.373501 6.784853 16 C 4.718828 6.436023 1.300248 8.886053 5.988506 17 C 6.051436 8.058596 2.302734 7.749849 7.363943 18 C 5.247937 7.370241 1.381593 6.857718 6.549582 19 C 8.214360 10.353454 6.488914 1.157220 9.063283 20 C 5.621239 7.855831 2.467293 5.384142 6.838721 21 C 6.523799 8.771577 3.729669 4.825820 7.696201 22 C 7.239405 9.484521 4.874555 3.504900 8.302493 23 C 7.161403 9.367043 5.086922 2.591465 8.131466 24 C 6.346332 8.511996 4.253893 3.506461 7.319881 25 C 5.523839 7.717477 2.875535 4.827910 6.632527 26 C 4.034186 4.378972 4.429816 11.345656 4.667269 27 C 4.409666 4.486978 5.192893 11.526331 4.793384 28 C 5.493291 5.065066 6.538873 12.842703 5.642480 29 C 6.183178 5.524660 7.208199 13.923976 6.315810 30 C 5.922285 5.433314 6.683942 13.784521 6.220341 31 C 4.914857 4.879258 5.358008 12.559794 5.444271 32 H 2.098004 2.150684 6.344535 9.601167 1.080948 33 H 3.229866 2.145189 6.157193 12.251863 3.146155 34 H 3.230472 5.010911 1.933010 8.156674 4.366450 35 H 5.091317 6.136745 3.316961 10.938494 6.148907 36 H 6.924922 8.953027 3.344975 7.700962 8.222015 37 H 6.892855 9.094196 4.065639 5.629525 8.089858 38 H 8.066728 10.291161 5.831108 3.485880 9.097191 39 H 6.604266 8.657406 4.894094 3.488859 7.457340 40 H 5.119210 7.208133 2.530729 5.641237 6.206046 41 H 4.202017 4.550489 4.944993 10.729437 4.595777 42 H 7.129358 6.249642 8.280942 14.926803 7.140302 43 H 6.715155 6.103036 7.438730 14.689738 6.986900 44 H 3.263695 3.958509 4.077609 10.951264 4.120687 45 H 2.520367 4.181391 2.755497 9.195476 3.746154 46 H 5.635930 6.957621 3.005706 9.656273 6.662363 47 H 6.638058 7.923498 3.472888 10.549272 7.743678 48 H 6.092847 6.951967 4.187344 11.338534 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386879 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895154 3.919048 2.562068 1.535127 0.000000 16 C 5.460381 2.976454 2.526698 1.506845 2.481719 17 C 7.236345 4.808039 4.826088 3.916754 4.665899 18 C 6.680740 4.390961 4.277089 3.673236 4.351178 19 C 10.349749 8.951827 8.927777 8.921265 9.276823 20 C 7.383727 5.363041 5.287829 4.937675 5.488934 21 C 8.362273 6.396929 6.525160 6.143797 6.775064 22 C 9.233736 7.471595 7.589840 7.341019 7.892037 23 C 9.233184 7.660978 7.624630 7.539662 7.941798 24 C 8.356050 6.823539 6.599970 6.600226 6.884435 25 C 7.388644 5.631553 5.348172 5.240420 5.573901 26 C 3.311822 2.515273 1.525467 2.537207 2.998823 27 C 3.728486 3.582607 2.535950 3.621159 3.663565 28 C 4.389190 4.717836 3.805916 4.764108 4.653951 29 C 4.697239 5.075126 4.347948 5.118543 5.094458 30 C 4.367905 4.385602 3.844191 4.417132 4.637185 31 C 3.678115 3.103678 2.557357 3.122478 3.617056 32 H 3.130481 4.461632 5.222122 6.633789 7.634833 33 H 1.080397 2.862561 3.591004 4.876490 5.919285 34 H 4.378150 2.658185 1.930825 2.489938 3.086001 35 H 4.917054 2.740300 2.164063 1.091867 2.153751 36 H 8.159782 5.769115 5.885545 4.952577 5.662553 37 H 8.604586 6.548527 6.813245 6.306121 7.047896 38 H 10.066923 8.330079 8.549205 8.270335 8.869596 39 H 8.604210 7.280138 6.942046 7.076634 7.227350 40 H 6.845717 5.148849 4.635768 4.618399 4.802831 41 H 4.015985 3.827846 2.732284 3.865170 3.817037 42 H 5.527469 6.121990 5.430737 6.168617 6.057668 43 H 5.013244 5.061998 4.689609 5.088482 5.348187 44 H 2.726005 1.089814 2.184533 2.816718 4.228149 45 H 3.299221 1.089354 2.176918 2.735599 4.181209 46 H 6.069610 4.220292 2.781829 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883315 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434246 2.792679 24 C 5.541635 4.933509 3.763055 2.452704 2.418696 25 C 4.160097 3.753837 2.486975 3.718178 1.398108 26 C 3.869724 6.254606 5.764202 10.295910 6.771166 27 C 4.878296 7.245450 6.566106 10.540947 7.384104 28 C 6.127901 8.532493 7.914707 11.877401 8.761551 29 C 6.575930 8.988852 8.556217 12.919437 9.553523 30 C 5.869398 8.216845 7.963503 12.729700 9.095427 31 C 4.530377 6.859201 6.612006 11.484817 7.766191 32 H 6.772548 7.962697 7.060472 8.854774 7.138052 33 H 5.741495 7.651112 7.229806 11.268223 8.081976 34 H 2.451167 4.201297 3.186766 7.100563 3.790040 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597066 2.932392 37 H 4.820889 2.742421 2.723919 4.581959 2.158009 38 H 6.859625 5.067075 4.644700 2.672084 3.401621 39 H 6.183642 5.870714 4.631879 2.673226 3.401334 40 H 3.782507 4.021671 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296220 9.786968 6.927981 42 H 7.639254 10.054216 9.631881 13.937844 10.623506 43 H 6.509482 8.771564 8.658745 13.616887 9.865589 44 H 3.391327 5.163545 5.013880 9.865022 6.126707 45 H 2.566224 3.952367 3.545712 8.111462 4.479869 46 H 2.769556 4.794071 4.199600 8.596574 5.102671 47 H 2.685484 4.465472 4.391184 9.443541 5.585740 48 H 3.436835 5.699226 5.407531 10.257516 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397232 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035565 9.075592 9.032093 7.931302 6.723586 27 C 8.708491 9.616668 9.375171 8.161169 7.077495 28 C 10.088620 10.998321 10.734663 9.499887 8.439014 29 C 10.842935 11.851610 11.714368 10.535085 9.393706 30 C 10.318468 11.425874 11.450526 10.366126 9.137310 31 C 8.964451 10.094437 10.178192 9.144792 7.885526 32 H 7.904173 8.342001 8.066652 7.310040 6.814889 33 H 9.087699 10.044225 10.101188 9.207089 8.159299 34 H 5.113533 6.002982 5.845742 4.732431 3.546464 35 H 6.797438 8.066000 8.394746 7.543189 6.170656 36 H 2.929047 4.246083 5.260281 5.270594 4.274716 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271289 9.065219 8.692089 7.425255 6.442472 42 H 11.919781 12.917790 12.752300 11.552664 10.432638 43 H 11.041163 12.200669 12.309056 11.271469 10.010185 44 H 7.081480 8.234130 8.545236 7.775799 6.546583 45 H 5.411417 6.506040 6.802114 6.089304 4.906413 46 H 6.455911 7.444832 7.324653 6.170910 4.939775 47 H 6.780481 7.938249 8.093222 7.130913 5.817620 48 H 7.837401 8.942072 8.944590 7.837207 6.554276 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638052 5.628067 6.451545 7.214128 7.222883 33 H 3.154562 3.663363 4.068261 4.068365 3.605788 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092299 36 H 7.308900 8.320944 9.602676 10.028798 9.212820 37 H 8.334112 9.147329 10.513001 11.153237 10.504676 38 H 10.051023 10.637736 12.021072 12.844275 12.372084 39 H 8.156056 8.202223 9.488776 10.616723 10.588998 40 H 5.909382 6.146856 7.486519 8.491060 8.327096 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034057 45 H 3.460707 4.489028 5.708188 6.127788 5.421314 46 H 3.319650 3.649654 4.729931 5.436231 5.220038 47 H 4.008903 4.725185 5.635940 5.959916 5.408475 48 H 2.672601 3.194835 3.928991 4.239609 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482883 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996789 4.958472 0.000000 35 H 2.825995 7.126517 4.790442 3.490807 0.000000 36 H 7.857977 8.771416 8.579808 5.241501 5.210260 37 H 9.129030 8.364855 9.264273 5.641446 6.806727 38 H 11.025356 9.094042 10.880884 7.025223 8.932636 39 H 9.443135 7.358057 9.480514 5.016894 8.082120 40 H 7.133623 6.456050 7.577550 2.763029 5.631873 41 H 3.363282 5.287739 4.219875 3.180648 4.520111 42 H 3.383830 7.994918 4.832764 6.932983 6.050649 43 H 2.132291 8.009882 4.112023 6.554897 4.560614 44 H 2.795303 5.157568 2.687353 3.642216 2.566848 45 H 4.096928 4.596033 3.788586 2.556637 3.026858 46 H 4.243602 7.405494 6.247102 2.661314 3.059937 47 H 4.431357 8.590074 6.841750 3.892254 2.515896 48 H 3.072640 7.889584 5.747150 3.761495 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.708952 2.456763 0.000000 39 H 6.282184 4.950988 4.296781 0.000000 40 H 4.743688 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821437 10.108599 7.363629 5.465921 42 H 11.090128 12.235541 13.915605 11.593437 9.509808 43 H 9.718465 11.143405 13.114934 11.547324 9.242519 44 H 6.059233 7.091782 9.038683 8.290336 6.108986 45 H 4.860858 5.513420 7.322372 6.659526 4.598467 46 H 5.801914 6.886825 8.469250 6.397726 4.060280 47 H 5.352694 6.962124 8.867000 7.550205 5.159891 48 H 6.692475 8.111262 9.929697 8.104832 5.718823 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967124 4.508139 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490947 6.390434 6.053677 4.763556 4.408177 47 H 4.893989 6.873572 5.987124 4.914537 4.827101 48 H 3.557206 5.135107 4.549714 4.420180 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779239135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000017 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3596 3429. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000291 -0.000000024 2 9 0.000000328 0.000000685 0.000000368 3 9 0.000000143 0.000000631 0.000000079 4 8 0.000000007 -0.000000038 0.000000033 5 7 0.000000268 0.000000063 0.000000379 6 7 0.000000432 -0.000000373 0.000000289 7 7 0.000000523 -0.000000043 0.000000665 8 7 -0.000000274 -0.000000139 -0.000000270 9 7 -0.000000437 -0.000001458 -0.000000731 10 6 0.000000339 -0.000000471 0.000000474 11 6 0.000000365 0.000000038 0.000000781 12 6 0.000000259 -0.000000086 0.000000243 13 6 0.000000025 0.000000463 0.000000078 14 6 -0.000000044 0.000000258 0.000000016 15 6 -0.000000155 0.000000616 -0.000000179 16 6 0.000000085 0.000000149 -0.000000113 17 6 -0.000000216 -0.000000017 -0.000000176 18 6 -0.000000123 -0.000000253 -0.000000273 19 6 -0.000000635 -0.000001175 -0.000000727 20 6 -0.000000251 -0.000000517 -0.000000305 21 6 -0.000000231 -0.000000718 -0.000000351 22 6 -0.000000120 -0.000001062 -0.000000520 23 6 -0.000000358 -0.000000990 -0.000000501 24 6 -0.000000405 -0.000000774 -0.000000359 25 6 -0.000000216 -0.000000578 -0.000000385 26 6 0.000000057 0.000000469 0.000000212 27 6 0.000000159 0.000000434 0.000000049 28 6 0.000000014 0.000000641 0.000000356 29 6 0.000000221 0.000000920 0.000000254 30 6 0.000000320 0.000000864 0.000000349 31 6 0.000000155 0.000000670 0.000000423 32 1 0.000000420 -0.000000528 0.000000486 33 1 0.000000443 0.000000311 0.000000663 34 1 -0.000000044 -0.000000056 -0.000000101 35 1 0.000000008 0.000000544 0.000000055 36 1 -0.000000139 -0.000000165 -0.000000197 37 1 -0.000000217 -0.000000647 -0.000000258 38 1 -0.000000319 -0.000001104 -0.000000465 39 1 -0.000000421 -0.000000812 -0.000000578 40 1 -0.000000284 -0.000000351 -0.000000437 41 1 -0.000000012 0.000000315 0.000000000 42 1 0.000000236 0.000001024 0.000000386 43 1 0.000000318 0.000001049 0.000000489 44 1 0.000000289 0.000000275 0.000000372 45 1 0.000000194 -0.000000006 0.000000275 46 1 -0.000000264 0.000000388 -0.000000322 47 1 -0.000000264 0.000000586 -0.000000319 48 1 -0.000000139 0.000000679 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000065 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.82D-11 DEPred=-1.06D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.12600490D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 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 0.000028 0.000004 NO Predicted change in Energy=-4.375169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927032 6.670896 2 9 0 -1.997750 10.815095 2.821754 3 9 0 2.359740 9.388036 -0.061917 4 8 0 1.085628 8.421232 4.461232 5 7 0 1.126776 11.192986 5.092100 6 7 0 2.133692 10.914646 5.950858 7 7 0 2.715819 12.606106 4.574892 8 7 0 -0.490485 7.381933 6.489621 9 7 0 3.766024 4.254069 11.994209 10 6 0 3.058714 11.785222 5.601482 11 6 0 1.495579 12.200637 4.282501 12 6 0 -0.102804 10.427992 5.112372 13 6 0 -0.055571 9.191725 4.175586 14 6 0 -1.349480 8.336413 4.371343 15 6 0 -1.363215 7.113827 3.443061 16 6 0 -1.475573 7.878476 5.801370 17 6 0 -2.192674 7.231324 8.033141 18 6 0 -0.873237 7.015049 7.765433 19 6 0 2.983996 4.723199 11.281813 20 6 0 0.122010 6.432873 8.683173 21 6 0 -0.114162 6.374095 10.060771 22 6 0 0.817825 5.812359 10.915237 23 6 0 2.013693 5.303861 10.399543 24 6 0 2.264843 5.364916 9.026426 25 6 0 1.323784 5.925821 8.179840 26 6 0 0.065316 9.651159 2.725981 27 6 0 1.174698 9.300933 1.960737 28 6 0 1.276527 9.742006 0.653130 29 6 0 0.310460 10.530603 0.055140 30 6 0 -0.801521 10.887484 0.807240 31 6 0 -0.900502 10.445492 2.113009 32 1 0 4.012353 11.835285 6.107954 33 1 0 0.851196 12.602865 3.514230 34 1 0 0.925574 7.985644 5.320492 35 1 0 -2.207845 8.969391 4.137413 36 1 0 -2.742831 7.006226 8.933929 37 1 0 -1.027351 6.785464 10.475282 38 1 0 0.628384 5.772760 11.981485 39 1 0 3.192732 4.971117 8.628306 40 1 0 1.513380 5.968259 7.114589 41 1 0 1.952443 8.686505 2.392887 42 1 0 0.429439 10.854612 -0.971498 43 1 0 -1.592424 11.502725 0.395404 44 1 0 -0.928565 11.082701 4.834574 45 1 0 -0.245198 10.104484 6.142789 46 1 0 -0.478092 6.499640 3.616358 47 1 0 -2.251514 6.506134 3.627334 48 1 0 -1.372641 7.422594 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910688 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650607 4.233874 4.797599 0.000000 5 N 5.476892 3.880713 5.598387 2.842940 0.000000 6 N 5.963127 5.183629 6.207664 3.087804 1.352338 7 N 7.660944 5.338441 5.655331 4.492618 2.188487 8 N 2.551573 5.245160 7.420976 2.771034 4.369522 9 N 9.342947 12.664995 13.178977 9.016402 10.136731 10 C 7.242493 5.851142 6.189439 4.063209 2.083890 11 C 6.630843 4.031979 5.247044 3.805773 1.344182 12 C 4.116093 2.997932 5.823993 2.421454 1.448273 13 C 4.044521 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994218 5.875203 2.438242 3.848550 15 C 3.699064 3.806316 5.596186 2.956825 5.055584 16 C 1.735330 4.215983 7.167044 2.941139 4.273319 17 C 1.718774 6.327714 9.534455 4.992161 5.946699 18 C 2.540405 6.335996 8.794920 4.090506 5.348076 19 C 8.188604 11.554290 12.281312 7.987464 9.144395 20 C 3.985330 7.619284 9.498264 4.765177 6.046820 21 C 4.700653 8.699066 10.847711 6.081537 7.032021 22 C 6.073184 9.922666 11.647355 6.966499 7.934451 23 C 6.759170 10.192559 11.235763 6.770734 7.977303 24 C 6.291676 9.293660 9.939441 5.618951 7.123238 25 C 4.977413 7.977887 8.999261 4.484622 6.108681 26 C 5.271425 2.370688 3.620220 2.358994 3.017026 27 C 6.426980 3.619180 2.345856 2.652222 3.658906 28 C 7.589224 4.071282 1.345339 4.035162 4.672497 29 C 7.832704 3.614266 2.349193 4.946108 5.145492 30 C 6.919357 2.344028 3.605184 4.795351 4.708682 31 C 5.605975 1.357526 4.059273 3.681915 3.680162 32 H 8.027212 6.925405 6.840137 4.788859 3.125870 33 H 6.817596 3.433969 5.039808 4.293929 2.133865 34 H 4.129602 4.774443 5.744029 0.976566 3.221752 35 H 2.845340 2.276340 6.218719 3.354444 4.120133 36 H 2.454348 7.240256 10.612940 6.055109 6.874770 37 H 4.424468 8.703798 11.370063 6.580973 7.283211 38 H 6.770436 10.780650 12.692965 7.986093 8.780141 39 H 7.115402 9.737003 9.783814 5.805832 7.448797 40 H 4.918653 7.365344 7.994588 3.638729 5.615843 41 H 6.570627 4.507643 2.585363 2.258271 3.774907 42 H 8.864405 4.503506 2.589255 5.988863 6.112937 43 H 7.354128 2.554271 4.505625 5.761816 5.435894 44 H 4.186237 2.294823 6.136812 3.358537 2.074345 45 H 3.532774 3.821738 6.767375 2.726181 2.042326 46 H 4.196421 4.643695 5.470450 2.617545 5.175027 47 H 3.436262 4.390957 6.571118 3.936940 5.960282 48 H 4.593233 3.475730 4.882340 3.362090 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433580 6.421725 0.000000 9 N 9.140563 11.220772 7.629016 0.000000 10 C 1.317434 1.358423 5.724907 9.903814 0.000000 11 C 2.200994 1.318668 5.660012 11.303685 2.087024 12 C 2.437582 3.602458 3.365351 10.022218 3.475126 13 C 3.303470 4.415660 2.969723 10.005793 4.296298 14 C 4.612443 5.899014 2.477097 10.046990 5.730593 15 C 5.741396 6.934314 3.180420 10.373497 6.784849 16 C 4.718842 6.436032 1.300248 8.886052 5.988521 17 C 6.051463 8.058602 2.302734 7.749851 7.363968 18 C 5.247967 7.370264 1.381593 6.857718 6.549616 19 C 8.214385 10.353499 6.488913 1.157220 9.063329 20 C 5.621272 7.855866 2.467293 5.384142 6.838764 21 C 6.523867 8.771637 3.729674 4.825820 7.696278 22 C 7.239468 9.484585 4.874558 3.504900 8.302570 23 C 7.161432 9.367087 5.086922 2.591465 8.131513 24 C 6.346324 8.512013 4.253889 3.506460 7.319891 25 C 5.523829 7.717488 2.875530 4.827909 6.632534 26 C 4.034155 4.378967 4.429818 11.345654 4.667243 27 C 4.409626 4.486985 5.192898 11.526333 4.793352 28 C 5.493245 5.065062 6.538877 12.842707 5.642438 29 C 6.183134 5.524638 7.208202 13.923978 6.315763 30 C 5.922248 5.433282 6.683943 13.784518 6.220298 31 C 4.914827 4.879232 5.358008 12.559790 5.444237 32 H 2.098004 2.150684 6.344569 9.601225 1.080948 33 H 3.229866 2.145189 6.157207 12.251884 3.146155 34 H 3.230474 5.010945 1.933016 8.156673 4.366467 35 H 5.091320 6.136738 3.316961 10.938492 6.148905 36 H 6.924950 8.953029 3.344975 7.700966 8.222039 37 H 6.892949 9.094273 4.065648 5.629524 8.089959 38 H 8.066809 10.291240 5.831113 3.485881 9.097288 39 H 6.604228 8.657405 4.894087 3.488858 7.457322 40 H 5.119160 7.208116 2.530718 5.641236 6.206014 41 H 4.201978 4.550513 4.945000 10.729443 4.595755 42 H 7.129312 6.249617 8.280945 14.926806 7.140251 43 H 6.715121 6.102994 7.438729 14.689734 6.986855 44 H 3.263702 3.958502 4.077595 10.951245 4.120689 45 H 2.520380 4.181392 2.755493 9.195454 3.746161 46 H 5.635918 6.957642 3.005700 9.656267 6.662363 47 H 6.638055 7.923505 3.472886 10.549273 7.743678 48 H 6.092827 6.951970 4.187341 11.338528 6.995827 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386893 1.551823 0.000000 14 C 4.799424 2.545196 1.563355 0.000000 15 C 5.895168 3.919047 2.562067 1.535127 0.000000 16 C 5.460383 2.976449 2.526698 1.506845 2.481719 17 C 7.236337 4.808028 4.826086 3.916754 4.665901 18 C 6.680750 4.390954 4.277090 3.673235 4.351177 19 C 10.349775 8.951816 8.927774 8.921263 9.276820 20 C 7.383746 5.363035 5.287829 4.937674 5.488931 21 C 8.362312 6.396942 6.525172 6.143801 6.775059 22 C 9.233776 7.471604 7.589850 7.341022 7.892032 23 C 9.233209 7.660970 7.624629 7.539662 7.941796 24 C 8.356056 6.823512 6.599957 6.600222 6.884436 25 C 7.388645 5.631524 5.348158 5.240414 5.573903 26 C 3.311834 2.515272 1.525466 2.537207 2.998827 27 C 3.728516 3.582608 2.535950 3.621159 3.663567 28 C 4.389212 4.717836 3.805916 4.764107 4.653954 29 C 4.697244 5.075126 4.347948 5.118543 5.094464 30 C 4.367892 4.385601 3.844190 4.417132 4.637191 31 C 3.678102 3.103677 2.557356 3.122478 3.617062 32 H 3.130480 4.461634 5.222112 6.633790 7.634825 33 H 1.080397 2.862560 3.591030 4.876498 5.919310 34 H 4.378184 2.658184 1.930825 2.489938 3.085996 35 H 4.917046 2.740302 2.164064 1.091867 2.153751 36 H 8.159767 5.769100 5.885541 4.952576 5.662556 37 H 8.604638 6.548557 6.813267 6.306130 7.047890 38 H 10.066975 8.330099 8.549221 8.270340 8.869589 39 H 8.604202 7.280099 6.942025 7.076626 7.227352 40 H 6.845697 5.148800 4.635739 4.618390 4.802837 41 H 4.016029 3.827848 2.732285 3.865171 3.817037 42 H 5.527472 6.121990 5.430737 6.168616 6.057674 43 H 5.013220 5.061996 4.689608 5.088482 5.348195 44 H 2.725993 1.089814 2.184530 2.816708 4.228143 45 H 3.299217 1.089354 2.176918 2.735604 4.181211 46 H 6.069636 4.220290 2.781830 2.168653 1.091192 47 H 6.848161 4.712034 3.512143 2.171897 1.091935 48 H 5.883327 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533344 1.473666 4.226923 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933513 3.763056 2.452704 2.418696 25 C 4.160094 3.753843 2.486976 3.718178 1.398108 26 C 3.869723 6.254603 5.764203 10.295909 6.771168 27 C 4.878297 7.245451 6.566110 10.540952 7.384109 28 C 6.127901 8.532493 7.914710 11.877407 8.761556 29 C 6.575929 8.988849 8.556219 12.919440 9.553526 30 C 5.869396 8.216840 7.963501 12.729699 9.095427 31 C 4.530374 6.859194 6.612003 11.484814 7.766190 32 H 6.772567 7.962735 7.060517 8.854836 7.138107 33 H 5.741491 7.651088 7.229805 11.268244 8.081986 34 H 2.451170 4.201301 3.186771 7.100563 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820896 2.742412 2.723920 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672084 3.401621 39 H 6.183638 5.870720 4.631880 2.673226 3.401334 40 H 3.782501 4.021680 2.686133 4.591149 2.147611 41 H 4.901219 7.149266 6.296227 9.786976 6.927989 42 H 7.639253 10.054213 9.631883 13.937849 10.623510 43 H 6.509478 8.771556 8.658741 13.616884 9.865587 44 H 3.391308 5.163517 5.013860 9.865004 6.126690 45 H 2.566223 3.952359 3.545703 8.111442 4.479857 46 H 2.769554 4.794071 4.199596 8.596569 5.102666 47 H 2.685486 4.465478 4.391185 9.443542 5.585740 48 H 3.436835 5.699229 5.407529 10.257511 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075603 9.032094 7.931293 6.723575 27 C 8.708507 9.616682 9.375177 8.161164 7.077489 28 C 10.088635 10.998335 10.734669 9.499883 8.439009 29 C 10.842947 11.851622 11.714372 10.535080 9.393700 30 C 10.318478 11.425882 11.450526 10.366116 9.137300 31 C 8.964459 10.094444 10.178190 9.144780 7.885513 32 H 7.904270 8.342099 8.066714 7.310058 6.814902 33 H 9.087722 10.044252 10.101208 9.207096 8.159300 34 H 5.113549 6.002995 5.845744 4.732420 3.546451 35 H 6.797443 8.066004 8.394746 7.543184 6.170651 36 H 2.929038 4.246078 5.260284 5.270603 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271308 9.065237 8.692098 7.425253 6.442469 42 H 11.919794 12.917803 12.752304 11.552660 10.432632 43 H 11.041170 12.200675 12.309054 11.271458 10.010174 44 H 7.081480 8.234127 8.545218 7.775767 6.546548 45 H 5.411428 6.506044 6.802097 6.089267 4.906374 46 H 6.455901 7.444823 7.324648 6.170909 4.939776 47 H 6.780473 7.938242 8.093223 7.130922 5.817631 48 H 7.837396 8.942067 8.944586 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638018 5.628022 6.451486 7.214066 7.222830 33 H 3.154602 3.663434 4.068331 4.068411 3.605802 34 H 3.200855 3.616628 4.999225 5.880401 5.636753 35 H 2.761197 4.036017 4.987787 5.044224 4.092295 36 H 7.308897 8.320945 9.602675 10.028794 9.212813 37 H 8.334134 9.147353 10.513024 11.153258 10.504694 38 H 10.051039 10.637756 12.021092 12.844292 12.372097 39 H 8.156038 8.202209 9.488765 10.616710 10.588981 40 H 5.909358 6.146837 7.486503 8.491043 8.327076 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982129 4.913692 4.968197 4.034063 45 H 3.460707 4.489026 5.708186 6.127789 5.421316 46 H 3.319658 3.649662 4.729941 5.436244 5.220050 47 H 4.008905 4.725186 5.635942 5.959919 5.408478 48 H 2.672603 3.194832 3.928991 4.239615 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482843 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996803 4.958513 0.000000 35 H 2.825992 7.126516 4.790430 3.490809 0.000000 36 H 7.857969 8.771457 8.579775 5.241505 5.210258 37 H 9.129048 8.364978 9.264305 5.641472 6.806738 38 H 11.025368 9.094164 10.880919 7.025241 8.932643 39 H 9.443116 7.358040 9.480514 5.016872 8.082112 40 H 7.133600 6.456018 7.577537 2.762995 5.631863 41 H 3.363282 5.287700 4.219957 3.180650 4.520109 42 H 3.383830 7.994850 4.832807 6.932984 6.050644 43 H 2.132291 8.009828 4.112015 6.554897 4.560610 44 H 2.795306 5.157572 2.687333 3.642212 2.566840 45 H 4.096930 4.596044 3.788576 2.556630 3.026871 46 H 4.243612 7.405488 6.247143 2.661308 3.059937 47 H 4.431361 8.590073 6.841764 3.892252 2.515894 48 H 3.072650 7.889562 5.747180 3.761487 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821464 10.108622 7.363618 5.465903 42 H 11.090124 12.235562 13.915623 11.593426 9.509793 43 H 9.718454 11.143420 13.114945 11.547307 9.242499 44 H 6.059201 7.091798 9.038689 8.290292 6.108934 45 H 4.860847 5.513452 7.322387 6.659475 4.598407 46 H 5.801916 6.886814 8.469238 6.397730 4.060289 47 H 5.352703 6.962111 8.866989 7.550219 5.159911 48 H 6.692480 8.111259 9.929691 8.104830 5.718824 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472560 5.967132 4.508144 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490953 6.390447 6.053689 4.763551 4.408173 47 H 4.893989 6.873575 5.987128 4.914528 4.827104 48 H 3.557199 5.135113 4.549726 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779905640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000029 -0.000004 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3247 2624. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000159 -0.000000135 2 9 0.000000124 0.000000756 0.000000416 3 9 -0.000000084 0.000000682 0.000000254 4 8 -0.000000115 0.000000241 -0.000000136 5 7 0.000000536 -0.000000334 0.000000707 6 7 0.000000041 -0.000000353 0.000000260 7 7 0.000000526 -0.000000285 0.000000669 8 7 0.000000056 -0.000000115 -0.000000061 9 7 -0.000000402 -0.000001545 -0.000000589 10 6 0.000000431 -0.000000077 0.000000492 11 6 0.000000439 0.000000234 0.000000336 12 6 0.000000226 0.000000555 0.000000406 13 6 0.000000178 -0.000000103 0.000000157 14 6 -0.000000085 0.000000450 -0.000000118 15 6 -0.000000189 0.000000420 -0.000000301 16 6 -0.000000288 0.000000238 -0.000000101 17 6 -0.000000028 -0.000000172 -0.000000130 18 6 -0.000000248 -0.000000169 -0.000000243 19 6 -0.000000484 -0.000001172 -0.000000745 20 6 -0.000000205 -0.000000471 -0.000000432 21 6 -0.000000242 -0.000000707 -0.000000237 22 6 -0.000000436 -0.000000825 -0.000000341 23 6 -0.000000263 -0.000001062 -0.000000516 24 6 -0.000000282 -0.000000875 -0.000000560 25 6 -0.000000386 -0.000000486 -0.000000442 26 6 0.000000229 0.000000426 0.000000164 27 6 -0.000000095 0.000000508 0.000000239 28 6 0.000000378 0.000000649 -0.000000149 29 6 0.000000169 0.000000811 0.000000488 30 6 0.000000161 0.000000919 0.000000432 31 6 0.000000343 0.000000660 0.000000120 32 1 0.000000366 -0.000000598 0.000000536 33 1 0.000000501 0.000000189 0.000000670 34 1 -0.000000120 -0.000000018 -0.000000105 35 1 0.000000112 0.000000480 0.000000115 36 1 -0.000000202 -0.000000194 -0.000000262 37 1 -0.000000152 -0.000000647 -0.000000300 38 1 -0.000000284 -0.000001081 -0.000000460 39 1 -0.000000424 -0.000000868 -0.000000592 40 1 -0.000000320 -0.000000454 -0.000000401 41 1 0.000000036 0.000000259 0.000000055 42 1 0.000000271 0.000001023 0.000000349 43 1 0.000000361 0.000001043 0.000000487 44 1 0.000000352 0.000000208 0.000000527 45 1 0.000000198 -0.000000091 0.000000217 46 1 -0.000000246 0.000000405 -0.000000304 47 1 -0.000000236 0.000000648 -0.000000300 48 1 -0.000000165 0.000000740 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001545 RMS 0.000000457 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 0.000000057 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -9.09D-12 DEPred=-4.38D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.94936316D-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= 2.84207047D-03 Quartic linear search produced a step of -0.48015. Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85572 0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 0.00000 0.00000 -0.00000 -0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 -0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 0.00000 2.11000 A44 2.24470 0.00000 -0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 -0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 -0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A56 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09962 0.00000 0.00000 -0.00000 0.00000 2.09963 A63 2.10719 0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 -0.00000 -0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 -0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 -0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 -0.00000 0.00000 0.00000 2.05338 A83 2.15146 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D2 3.11364 0.00000 -0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00000 0.00000 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00000 0.00000 -0.85314 D7 -2.95111 -0.00000 0.00000 -0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 -0.00000 0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 -0.00000 -0.00000 -0.00000 -3.11436 D13 0.03544 -0.00000 -0.00000 -0.00000 -0.00000 0.03544 D14 -1.56806 -0.00000 -0.00002 -0.00000 -0.00002 -1.56807 D15 2.57260 -0.00000 -0.00002 -0.00000 -0.00002 2.57259 D16 0.53221 -0.00000 -0.00002 -0.00000 -0.00002 0.53219 D17 1.54114 -0.00000 -0.00002 0.00000 -0.00002 1.54112 D18 -0.60138 -0.00000 -0.00002 -0.00000 -0.00002 -0.60140 D19 -2.64178 -0.00000 -0.00002 -0.00000 -0.00002 -2.64180 D20 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 -0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D24 0.00196 -0.00000 0.00000 -0.00000 0.00000 0.00196 D25 3.13497 -0.00000 0.00000 -0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D27 -3.12027 0.00000 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-0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.100871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927019 6.670892 2 9 0 -1.997756 10.815093 2.821749 3 9 0 2.359740 9.388040 -0.061915 4 8 0 1.085626 8.421238 4.461233 5 7 0 1.126774 11.192984 5.092106 6 7 0 2.133676 10.914651 5.950882 7 7 0 2.715832 12.606090 4.574903 8 7 0 -0.490483 7.381936 6.489620 9 7 0 3.766028 4.254073 11.994208 10 6 0 3.058707 11.785219 5.601508 11 6 0 1.495595 12.200622 4.282498 12 6 0 -0.102810 10.427996 5.112370 13 6 0 -0.055574 9.191728 4.175585 14 6 0 -1.349482 8.336415 4.371342 15 6 0 -1.363217 7.113829 3.443058 16 6 0 -1.475574 7.878474 5.801368 17 6 0 -2.192674 7.231314 8.033137 18 6 0 -0.873235 7.015048 7.765431 19 6 0 2.984001 4.723203 11.281811 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114152 6.374113 10.060771 22 6 0 0.817836 5.812378 10.915237 23 6 0 2.013697 5.303865 10.399541 24 6 0 2.264840 5.364904 9.026422 25 6 0 1.323780 5.925808 8.179836 26 6 0 0.065313 9.651161 2.725980 27 6 0 1.174697 9.300937 1.960737 28 6 0 1.276527 9.742009 0.653130 29 6 0 0.310458 10.530603 0.055139 30 6 0 -0.801525 10.887483 0.807237 31 6 0 -0.900507 10.445492 2.113005 32 1 0 4.012338 11.835284 6.107995 33 1 0 0.851225 12.602843 3.514212 34 1 0 0.925572 7.985650 5.320492 35 1 0 -2.207847 8.969392 4.137414 36 1 0 -2.742831 7.006209 8.933923 37 1 0 -1.027334 6.785494 10.475282 38 1 0 0.628401 5.772791 11.981487 39 1 0 3.192723 4.971094 8.628300 40 1 0 1.513370 5.968235 7.114583 41 1 0 1.952442 8.686510 2.392889 42 1 0 0.429438 10.854611 -0.971500 43 1 0 -1.592428 11.502722 0.395399 44 1 0 -0.928566 11.082708 4.834569 45 1 0 -0.245209 10.104488 6.142786 46 1 0 -0.478091 6.499645 3.616351 47 1 0 -2.251513 6.506134 3.627333 48 1 0 -1.372647 7.422599 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476897 3.880723 5.598389 2.842934 0.000000 6 N 5.963121 5.183639 6.207687 3.087810 1.352338 7 N 7.660949 5.338458 5.655328 4.492603 2.188486 8 N 2.551573 5.245161 7.420973 2.771033 4.369514 9 N 9.342946 12.664998 13.178975 9.016404 10.136723 10 C 7.242490 5.851156 6.189458 4.063207 2.083890 11 C 6.630854 4.031994 5.247028 3.805754 1.344183 12 C 4.116101 2.997935 5.823993 2.421454 1.448272 13 C 4.044523 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848550 15 C 3.699060 3.806312 5.596185 2.956827 5.055583 16 C 1.735330 4.215985 7.167044 2.941139 4.273318 17 C 1.718774 6.327719 9.534454 4.992160 5.946699 18 C 2.540405 6.335999 8.794917 4.090505 5.348070 19 C 8.188604 11.554293 12.281309 7.987464 9.144387 20 C 3.985330 7.619286 9.498261 4.765176 6.046812 21 C 4.700654 8.699064 10.847704 6.081530 7.032002 22 C 6.073185 9.922664 11.647348 6.966494 7.934433 23 C 6.759169 10.192562 11.235760 6.770734 7.977294 24 C 6.291674 9.293667 9.939442 5.618957 7.123240 25 C 4.977412 7.977894 8.999263 4.484629 6.108685 26 C 5.271428 2.370688 3.620220 2.358994 3.017030 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832707 3.614266 2.349193 4.946107 5.145499 30 C 6.919361 2.344028 3.605184 4.795351 4.708691 31 C 5.605980 1.357526 4.059273 3.681915 3.680170 32 H 8.027204 6.925420 6.840167 4.788860 3.125870 33 H 6.817613 3.433984 5.039768 4.293904 2.133865 34 H 4.129601 4.774444 5.744027 0.976566 3.221744 35 H 2.845340 2.276340 6.218721 3.354444 4.120133 36 H 2.454349 7.240263 10.612939 6.055109 6.874772 37 H 4.424469 8.703790 11.370051 6.580961 7.283182 38 H 6.770437 10.780645 12.692955 7.986085 8.780116 39 H 7.115401 9.737014 9.783819 5.805842 7.448808 40 H 4.918650 7.365356 7.994595 3.638744 5.615860 41 H 6.570627 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112944 43 H 7.354133 2.554271 4.505625 5.761816 5.435904 44 H 4.186253 2.294826 6.136808 3.358537 2.074346 45 H 3.532777 3.821737 6.767376 2.726183 2.042325 46 H 4.196419 4.643690 5.470444 2.617547 5.175024 47 H 3.436255 4.390955 6.571118 3.936941 5.960281 48 H 4.593229 3.475723 4.882343 3.362095 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140550 11.220748 7.629017 0.000000 10 C 1.317434 1.358423 5.724892 9.903791 0.000000 11 C 2.200994 1.318668 5.660002 11.303671 2.087024 12 C 2.437581 3.602458 3.365351 10.022221 3.475125 13 C 3.303477 4.415656 2.969722 10.005795 4.296301 14 C 4.612444 5.899012 2.477097 10.046991 5.730593 15 C 5.741401 6.934309 3.180422 10.373501 6.784851 16 C 4.718836 6.436028 1.300248 8.886053 5.988514 17 C 6.051451 8.058600 2.302734 7.749850 7.363958 18 C 5.247952 7.370253 1.381593 6.857718 6.549600 19 C 8.214371 10.353475 6.488914 1.157220 9.063305 20 C 5.621255 7.855848 2.467293 5.384142 6.838743 21 C 6.523833 8.771608 3.729672 4.825820 7.696241 22 C 7.239437 9.484553 4.874556 3.504900 8.302532 23 C 7.161416 9.367064 5.086922 2.591465 8.131489 24 C 6.346325 8.512003 4.253891 3.506460 7.319884 25 C 5.523832 7.717481 2.875533 4.827909 6.632529 26 C 4.034170 4.378970 4.429817 11.345655 4.667256 27 C 4.409645 4.486981 5.192895 11.526333 4.793367 28 C 5.493266 5.065064 6.538875 12.842706 5.642458 29 C 6.183155 5.524648 7.208201 13.923978 6.315786 30 C 5.922266 5.433298 6.683942 13.784520 6.220319 31 C 4.914842 4.879245 5.358008 12.559792 5.444253 32 H 2.098004 2.150684 6.344552 9.601194 1.080948 33 H 3.229866 2.145189 6.157199 12.251872 3.146155 34 H 3.230473 5.010929 1.933013 8.156674 4.366459 35 H 5.091318 6.136741 3.316961 10.938493 6.148906 36 H 6.924939 8.953029 3.344976 7.700964 8.222030 37 H 6.892904 9.094235 4.065643 5.629524 8.089911 38 H 8.066770 10.291202 5.831111 3.485881 9.097241 39 H 6.604243 8.657403 4.894091 3.488858 7.457327 40 H 5.119181 7.208122 2.530723 5.641237 6.206027 41 H 4.201996 4.550501 4.944997 10.729441 4.595765 42 H 7.129334 6.249629 8.280944 14.926805 7.140275 43 H 6.715138 6.103015 7.438729 14.689736 6.986877 44 H 3.263698 3.958505 4.077600 10.951251 4.120688 45 H 2.520374 4.181392 2.755493 9.195461 3.746158 46 H 5.635924 6.957631 3.005705 9.656273 6.662363 47 H 6.638056 7.923502 3.472887 10.549274 7.743678 48 H 6.092837 6.951969 4.187344 11.338534 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976451 2.526698 1.506845 2.481720 17 C 7.236342 4.808034 4.826088 3.916754 4.665900 18 C 6.680745 4.390957 4.277090 3.673236 4.351178 19 C 10.349760 8.951819 8.927776 8.921264 9.276823 20 C 7.383736 5.363036 5.287829 4.937675 5.488934 21 C 8.362292 6.396934 6.525166 6.143799 6.775062 22 C 9.233756 7.471599 7.589846 7.341021 7.892036 23 C 9.233195 7.660972 7.624630 7.539663 7.941799 24 C 8.356051 6.823523 6.599963 6.600225 6.884438 25 C 7.388643 5.631536 5.348165 5.240418 5.573905 26 C 3.311829 2.515273 1.525467 2.537207 2.998825 27 C 3.728502 3.582607 2.535950 3.621159 3.663566 28 C 4.389201 4.717836 3.805916 4.764107 4.653952 29 C 4.697242 5.075127 4.347948 5.118543 5.094461 30 C 4.367899 4.385602 3.844190 4.417132 4.637188 31 C 3.678109 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633790 7.634829 33 H 1.080397 2.862560 3.591017 4.876494 5.919298 34 H 4.378168 2.658184 1.930825 2.489938 3.085998 35 H 4.917050 2.740301 2.164063 1.091867 2.153751 36 H 8.159775 5.769108 5.885543 4.952577 5.662554 37 H 8.604613 6.548542 6.813256 6.306126 7.047893 38 H 10.066949 8.330088 8.549213 8.270338 8.869594 39 H 8.604204 7.280116 6.942035 7.076631 7.227354 40 H 6.845705 5.148822 4.635753 4.618395 4.802837 41 H 4.016008 3.827847 2.732284 3.865170 3.817037 42 H 5.527471 6.121990 5.430737 6.168616 6.057671 43 H 5.013232 5.061998 4.689608 5.088482 5.348191 44 H 2.725999 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069623 4.220290 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295910 6.771167 27 C 4.878296 7.245451 6.566108 10.540951 7.384107 28 C 6.127901 8.532494 7.914709 11.877405 8.761554 29 C 6.575930 8.988851 8.556218 12.919439 9.553525 30 C 5.869397 8.216842 7.963502 12.729700 9.095427 31 C 4.530375 6.859198 6.612004 11.484816 7.766191 32 H 6.772558 7.962719 7.060495 8.854804 7.138080 33 H 5.741492 7.651100 7.229805 11.268232 8.081980 34 H 2.451169 4.201300 3.186769 7.100564 3.790043 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786974 6.927986 42 H 7.639254 10.054215 9.631882 13.937847 10.623509 43 H 6.509480 8.771560 8.658743 13.616885 9.865588 44 H 3.391317 5.163530 5.013868 9.865010 6.126696 45 H 2.566223 3.952363 3.545706 8.111449 4.479860 46 H 2.769556 4.794072 4.199600 8.596575 5.102671 47 H 2.685485 4.465474 4.391185 9.443542 5.585741 48 H 3.436835 5.699227 5.407531 10.257516 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075598 9.032094 7.931298 6.723581 27 C 8.708500 9.616676 9.375175 8.161168 7.077493 28 C 10.088628 10.998329 10.734667 9.499886 8.439012 29 C 10.842942 11.851617 11.714370 10.535083 9.393703 30 C 10.318473 11.425878 11.450527 10.366121 9.137306 31 C 8.964455 10.094440 10.178191 9.144786 7.885520 32 H 7.904223 8.342051 8.066683 7.310047 6.814894 33 H 9.087710 10.044237 10.101197 9.207091 8.159298 34 H 5.113542 6.002990 5.845744 4.732426 3.546458 35 H 6.797440 8.066002 8.394746 7.543187 6.170654 36 H 2.929042 4.246080 5.260282 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271300 9.065229 8.692095 7.425255 6.442472 42 H 11.919788 12.917797 12.752303 11.552663 10.432636 43 H 11.041166 12.200672 12.309055 11.271463 10.010180 44 H 7.081478 8.234126 8.545224 7.775780 6.546563 45 H 5.411421 6.506040 6.802102 6.089282 4.906389 46 H 6.455908 7.444830 7.324654 6.170913 4.939779 47 H 6.780477 7.938246 8.093224 7.130920 5.817627 48 H 7.837400 8.942071 8.944591 7.837209 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638034 5.628043 6.451513 7.214096 7.222856 33 H 3.154583 3.663400 4.068298 4.068389 3.605795 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092297 36 H 7.308899 8.320945 9.602676 10.028796 9.212817 37 H 8.334123 9.147342 10.513013 11.153248 10.504685 38 H 10.051031 10.637747 12.021083 12.844285 12.372091 39 H 8.156047 8.202217 9.488771 10.616718 10.588990 40 H 5.909370 6.146847 7.486511 8.491052 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708187 6.127789 5.421315 46 H 3.319653 3.649657 4.729935 5.436237 5.220043 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194834 3.928992 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482863 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996796 4.958493 0.000000 35 H 2.825994 7.126516 4.790435 3.490808 0.000000 36 H 7.857973 8.771440 8.579791 5.241504 5.210259 37 H 9.129039 8.364920 9.264288 5.641460 6.806732 38 H 11.025362 9.094106 10.880901 7.025233 8.932639 39 H 9.443126 7.358044 9.480512 5.016883 8.082117 40 H 7.133612 6.456031 7.577542 2.763012 5.631869 41 H 3.363282 5.287718 4.219918 3.180649 4.520110 42 H 3.383830 7.994882 4.832787 6.932983 6.050647 43 H 2.132291 8.009854 4.112020 6.554897 4.560612 44 H 2.795306 5.157570 2.687343 3.642214 2.566844 45 H 4.096930 4.596039 3.788581 2.556632 3.026865 46 H 4.243606 7.405490 6.247122 2.661311 3.059937 47 H 4.431359 8.590074 6.841757 3.892252 2.515895 48 H 3.072645 7.889574 5.747166 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821452 10.108612 7.363624 5.465913 42 H 11.090126 12.235552 13.915615 11.593433 9.509802 43 H 9.718459 11.143412 13.114939 11.547316 9.242509 44 H 6.059217 7.091788 9.038684 8.290311 6.108957 45 H 4.860853 5.513435 7.322378 6.659496 4.598432 46 H 5.801916 6.886822 8.469246 6.397732 4.060289 47 H 5.352698 6.962117 8.866995 7.550214 5.159903 48 H 6.692477 8.111261 9.929695 8.104835 5.718827 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967130 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490949 6.390439 6.053682 4.763554 4.408174 47 H 4.893989 6.873574 5.987126 4.914533 4.827102 48 H 3.557204 5.135110 4.549720 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779480635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000016 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2363 79. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000218 -0.000000066 2 9 0.000000275 0.000000710 0.000000382 3 9 0.000000037 0.000000648 0.000000148 4 8 -0.000000036 0.000000071 -0.000000038 5 7 0.000000335 0.000000049 0.000000350 6 7 0.000000418 -0.000000496 0.000000351 7 7 0.000000282 -0.000000175 0.000000638 8 7 -0.000000113 -0.000000137 -0.000000180 9 7 -0.000000541 -0.000001417 -0.000000754 10 6 0.000000427 -0.000000309 0.000000508 11 6 0.000000514 0.000000233 0.000000578 12 6 0.000000170 0.000000108 0.000000321 13 6 0.000000100 0.000000186 0.000000134 14 6 -0.000000061 0.000000392 -0.000000041 15 6 -0.000000168 0.000000512 -0.000000228 16 6 -0.000000086 0.000000186 -0.000000089 17 6 -0.000000127 -0.000000066 -0.000000171 18 6 -0.000000176 -0.000000248 -0.000000242 19 6 -0.000000208 -0.000001394 -0.000000442 20 6 -0.000000242 -0.000000497 -0.000000323 21 6 -0.000000266 -0.000000731 -0.000000369 22 6 -0.000000455 -0.000000885 -0.000000411 23 6 -0.000000406 -0.000000969 -0.000000584 24 6 -0.000000316 -0.000000783 -0.000000632 25 6 -0.000000326 -0.000000475 -0.000000429 26 6 0.000000160 0.000000473 0.000000191 27 6 0.000000086 0.000000456 0.000000096 28 6 0.000000155 0.000000647 0.000000163 29 6 0.000000212 0.000000867 0.000000350 30 6 0.000000266 0.000000897 0.000000360 31 6 0.000000154 0.000000714 0.000000322 32 1 0.000000411 -0.000000575 0.000000509 33 1 0.000000502 0.000000231 0.000000739 34 1 -0.000000073 -0.000000037 -0.000000075 35 1 0.000000045 0.000000510 0.000000080 36 1 -0.000000163 -0.000000176 -0.000000235 37 1 -0.000000179 -0.000000680 -0.000000278 38 1 -0.000000299 -0.000001121 -0.000000424 39 1 -0.000000373 -0.000000835 -0.000000581 40 1 -0.000000283 -0.000000389 -0.000000412 41 1 -0.000000002 0.000000287 0.000000021 42 1 0.000000247 0.000001023 0.000000373 43 1 0.000000338 0.000001052 0.000000492 44 1 0.000000296 0.000000235 0.000000402 45 1 0.000000199 -0.000000026 0.000000287 46 1 -0.000000257 0.000000393 -0.000000312 47 1 -0.000000260 0.000000613 -0.000000313 48 1 -0.000000149 0.000000709 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000060 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -3.59D-11 DEPred=-1.10D-11 R= 3.26D+00 Trust test= 3.26D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.06124332D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.980456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927021 6.670891 2 9 0 -1.997744 10.815104 2.821762 3 9 0 2.359732 9.388032 -0.061923 4 8 0 1.085627 8.421222 4.461227 5 7 0 1.126784 11.192979 5.092098 6 7 0 2.133711 10.914631 5.950840 7 7 0 2.715820 12.606107 4.574887 8 7 0 -0.490486 7.381933 6.489621 9 7 0 3.766024 4.254087 11.994221 10 6 0 3.058728 11.785212 5.601463 11 6 0 1.495577 12.200639 4.282505 12 6 0 -0.102796 10.427985 5.112376 13 6 0 -0.055569 9.191721 4.175586 14 6 0 -1.349481 8.336413 4.371343 15 6 0 -1.363222 7.113829 3.443058 16 6 0 -1.475574 7.878473 5.801368 17 6 0 -2.192678 7.231314 8.033136 18 6 0 -0.873239 7.015045 7.765432 19 6 0 2.983996 4.723213 11.281822 20 6 0 0.122008 6.432873 8.683174 21 6 0 -0.114175 6.374079 10.060769 22 6 0 0.817813 5.812348 10.915238 23 6 0 2.013692 5.303871 10.399549 24 6 0 2.264852 5.364940 9.026434 25 6 0 1.323792 5.925840 8.179846 26 6 0 0.065316 9.651158 2.725982 27 6 0 1.174695 9.300930 1.960734 28 6 0 1.276523 9.742006 0.653128 29 6 0 0.310458 10.530609 0.055143 30 6 0 -0.801520 10.887492 0.807246 31 6 0 -0.900500 10.445498 2.113014 32 1 0 4.012372 11.835270 6.107924 33 1 0 0.851185 12.602876 3.514246 34 1 0 0.925575 7.985636 5.320488 35 1 0 -2.207844 8.969395 4.137415 36 1 0 -2.742837 7.006213 8.933922 37 1 0 -1.027372 6.785432 10.475277 38 1 0 0.628364 5.772737 11.981485 39 1 0 3.192749 4.971157 8.628318 40 1 0 1.513396 5.968290 7.114597 41 1 0 1.952438 8.686497 2.392881 42 1 0 0.429436 10.854619 -0.971495 43 1 0 -1.592421 11.502738 0.395413 44 1 0 -0.928558 11.082695 4.834585 45 1 0 -0.245182 10.104473 6.142792 46 1 0 -0.478100 6.499639 3.616353 47 1 0 -2.251522 6.506139 3.627331 48 1 0 -1.372648 7.422598 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910691 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476903 3.880707 5.598386 2.842944 0.000000 6 N 5.963146 5.183624 6.207649 3.087801 1.352338 7 N 7.660954 5.338429 5.655334 4.492628 2.188486 8 N 2.551573 5.245158 7.420977 2.771035 4.369520 9 N 9.342947 12.664989 13.178985 9.016404 10.136721 10 C 7.242510 5.851132 6.189427 4.063212 2.083890 11 C 6.630850 4.031969 5.247054 3.805784 1.344183 12 C 4.116101 2.997932 5.823994 2.421454 1.448273 13 C 4.044524 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438241 3.848551 15 C 3.699058 3.806319 5.596184 2.956824 5.055584 16 C 1.735330 4.215983 7.167044 2.941140 4.273323 17 C 1.718774 6.327714 9.534456 4.992164 5.946708 18 C 2.540405 6.335994 8.794922 4.090509 5.348079 19 C 8.188605 11.554284 12.281319 7.987465 9.144387 20 C 3.985330 7.619281 9.498268 4.765179 6.046819 21 C 4.700652 8.699066 10.847720 6.081545 7.032032 22 C 6.073184 9.922665 11.647364 6.966506 7.934458 23 C 6.759170 10.192554 11.235770 6.770735 7.977296 24 C 6.291677 9.293652 9.939442 5.618946 7.123219 25 C 4.977415 7.977879 8.999261 4.484616 6.108663 26 C 5.271427 2.370688 3.620220 2.358994 3.017023 27 C 6.426981 3.619180 2.345856 2.652222 3.658905 28 C 7.589224 4.071282 1.345339 4.035162 4.672494 29 C 7.832704 3.614266 2.349193 4.946107 5.145487 30 C 6.919357 2.344028 3.605184 4.795351 4.708676 31 C 5.605977 1.357526 4.059273 3.681915 3.680156 32 H 8.027232 6.925395 6.840118 4.788859 3.125870 33 H 6.817596 3.433957 5.039833 4.293945 2.133865 34 H 4.129606 4.774443 5.744029 0.976566 3.221754 35 H 2.845340 2.276340 6.218717 3.354444 4.120132 36 H 2.454348 7.240256 10.612940 6.055113 6.874780 37 H 4.424466 8.703802 11.370074 6.580985 7.283233 38 H 6.770435 10.780650 12.692976 7.986102 8.780154 39 H 7.115404 9.736992 9.783813 5.805821 7.448768 40 H 4.918655 7.365333 7.994583 3.638713 5.615813 41 H 6.570628 4.507643 2.585363 2.258271 3.774908 42 H 8.864405 4.503506 2.589255 5.988863 6.112932 43 H 7.354128 2.554271 4.505625 5.761816 5.435887 44 H 4.186238 2.294825 6.136817 3.358537 2.074345 45 H 3.532787 3.821742 6.767374 2.726178 2.042326 46 H 4.196416 4.643698 5.470449 2.617544 5.175028 47 H 3.436253 4.390959 6.571116 3.936940 5.960283 48 H 4.593228 3.475733 4.882338 3.362088 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433582 6.421729 0.000000 9 N 9.140554 11.220770 7.629017 0.000000 10 C 1.317434 1.358423 5.724911 9.903811 0.000000 11 C 2.200994 1.318668 5.660012 11.303680 2.087024 12 C 2.437583 3.602458 3.365345 10.022204 3.475126 13 C 3.303467 4.415662 2.969721 10.005791 4.296297 14 C 4.612444 5.899016 2.477097 10.046992 5.730594 15 C 5.741394 6.934316 3.180424 10.373508 6.784848 16 C 4.718849 6.436037 1.300248 8.886053 5.988528 17 C 6.051481 8.058613 2.302734 7.749852 7.363986 18 C 5.247977 7.370271 1.381593 6.857719 6.549627 19 C 8.214378 10.353498 6.488914 1.157220 9.063327 20 C 5.621277 7.855871 2.467293 5.384143 6.838772 21 C 6.523888 8.771656 3.729675 4.825820 7.696303 22 C 7.239483 9.484600 4.874559 3.504900 8.302590 23 C 7.161428 9.367088 5.086923 2.591465 8.131514 24 C 6.346302 8.512000 4.253888 3.506461 7.319875 25 C 5.523809 7.717476 2.875529 4.827910 6.632519 26 C 4.034145 4.378966 4.429817 11.345654 4.667235 27 C 4.409613 4.486987 5.192898 11.526337 4.793343 28 C 5.493230 5.065061 6.538878 12.842712 5.642425 29 C 6.183120 5.524631 7.208203 13.923981 6.315749 30 C 5.922236 5.433271 6.683942 13.784518 6.220283 31 C 4.914818 4.879223 5.358007 12.559788 5.444226 32 H 2.098004 2.150684 6.344575 9.601224 1.080948 33 H 3.229866 2.145189 6.157206 12.251879 3.146155 34 H 3.230471 5.010953 1.933018 8.156673 4.366470 35 H 5.091321 6.136736 3.316961 10.938492 6.148905 36 H 6.924971 8.953041 3.344975 7.700967 8.222060 37 H 6.892986 9.094303 4.065650 5.629524 8.089998 38 H 8.066834 10.291263 5.831114 3.485881 9.097318 39 H 6.604190 8.657380 4.894086 3.488859 7.457289 40 H 5.119122 7.208090 2.530716 5.641237 6.205982 41 H 4.201966 4.550522 4.945002 10.729449 4.595749 42 H 7.129298 6.249609 8.280946 14.926809 7.140235 43 H 6.715110 6.102980 7.438728 14.689732 6.986840 44 H 3.263703 3.958500 4.077584 10.951227 4.120689 45 H 2.520383 4.181391 2.755484 9.195434 3.746163 46 H 5.635915 6.957648 3.005706 9.656281 6.662364 47 H 6.638054 7.923507 3.472891 10.549286 7.743679 48 H 6.092822 6.951970 4.187345 11.338539 6.995823 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386898 1.551823 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895171 3.919047 2.562067 1.535127 0.000000 16 C 5.460385 2.976448 2.526698 1.506845 2.481719 17 C 7.236343 4.808031 4.826088 3.916753 4.665899 18 C 6.680753 4.390951 4.277090 3.673236 4.351179 19 C 10.349770 8.951804 8.927772 8.921265 9.276830 20 C 7.383746 5.363027 5.287828 4.937675 5.488937 21 C 8.362323 6.396943 6.525176 6.143803 6.775061 22 C 9.233784 7.471602 7.589853 7.341024 7.892036 23 C 9.233206 7.660958 7.624627 7.539663 7.941805 24 C 8.356042 6.823492 6.599950 6.600222 6.884448 25 C 7.388632 5.631504 5.348150 5.240415 5.573914 26 C 3.311837 2.515273 1.525466 2.537207 2.998827 27 C 3.728525 3.582608 2.535950 3.621159 3.663566 28 C 4.389219 4.717836 3.805916 4.764106 4.653953 29 C 4.697244 5.075127 4.347948 5.118542 5.094464 30 C 4.367887 4.385602 3.844190 4.417132 4.637192 31 C 3.678097 3.103677 2.557356 3.122478 3.617064 32 H 3.130480 4.461634 5.222110 6.633791 7.634824 33 H 1.080397 2.862559 3.591038 4.876499 5.919316 34 H 4.378191 2.658181 1.930825 2.489939 3.085998 35 H 4.917044 2.740303 2.164064 1.091867 2.153751 36 H 8.159774 5.769104 5.885544 4.952576 5.662553 37 H 8.604659 6.548568 6.813276 6.306133 7.047889 38 H 10.066989 8.330101 8.549226 8.270342 8.869592 39 H 8.604179 7.280072 6.942014 7.076626 7.227367 40 H 6.845673 5.148772 4.635725 4.618389 4.802852 41 H 4.016043 3.827848 2.732285 3.865170 3.817035 42 H 5.527472 6.121991 5.430737 6.168616 6.057674 43 H 5.013211 5.061997 4.689608 5.088482 5.348196 44 H 2.725990 1.089814 2.184531 2.816706 4.228142 45 H 3.299216 1.089354 2.176918 2.735607 4.181212 46 H 6.069643 4.220289 2.781830 2.168653 1.091192 47 H 6.848164 4.712034 3.512143 2.171897 1.091935 48 H 5.883330 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606247 5.700506 0.000000 20 C 3.598171 2.533344 1.473666 4.226924 0.000000 21 C 4.717956 3.027594 2.501118 3.716853 1.398931 22 C 5.973287 4.402617 3.771925 2.452132 2.418947 23 C 6.320350 5.196970 4.266270 1.434246 2.792679 24 C 5.541632 4.933515 3.763056 2.452704 2.418696 25 C 4.160094 3.753844 2.486976 3.718178 1.398108 26 C 3.869723 6.254604 5.764203 10.295909 6.771168 27 C 4.878297 7.245452 6.566111 10.540956 7.384111 28 C 6.127901 8.532494 7.914712 11.877411 8.761559 29 C 6.575929 8.988849 8.556219 12.919442 9.553527 30 C 5.869396 8.216839 7.963501 12.729699 9.095427 31 C 4.530374 6.859195 6.612003 11.484812 7.766189 32 H 6.772576 7.962758 7.060531 8.854837 7.138119 33 H 5.741491 7.651088 7.229804 11.268239 8.081983 34 H 2.451172 4.201305 3.186774 7.100564 3.790047 35 H 2.120158 4.265887 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820897 2.742408 2.723920 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672084 3.401621 39 H 6.183637 5.870722 4.631880 2.673226 3.401334 40 H 3.782501 4.021683 2.686133 4.591149 2.147611 41 H 4.901220 7.149267 6.296230 9.786982 6.927993 42 H 7.639253 10.054213 9.631884 13.937852 10.623511 43 H 6.509478 8.771556 8.658741 13.616882 9.865586 44 H 3.391303 5.163513 5.013851 9.864987 6.126677 45 H 2.566225 3.952365 3.545699 8.111423 4.479846 46 H 2.769554 4.794070 4.199600 8.596582 5.102673 47 H 2.685486 4.465474 4.391188 9.443554 5.585746 48 H 3.436835 5.699227 5.407531 10.257521 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035582 9.075606 9.032094 7.931288 6.723570 27 C 8.708513 9.616689 9.375180 8.161162 7.077486 28 C 10.088642 10.998342 10.734672 9.499882 8.439007 29 C 10.842952 11.851627 11.714373 10.535078 9.393697 30 C 10.318480 11.425884 11.450525 10.366112 9.137296 31 C 8.964462 10.094445 10.178188 9.144775 7.885508 32 H 7.904301 8.342126 8.066719 7.310041 6.814887 33 H 9.087727 10.044255 10.101203 9.207084 8.159288 34 H 5.113557 6.003001 5.845745 4.732415 3.546444 35 H 6.797443 8.066004 8.394745 7.543183 6.170650 36 H 2.929035 4.246075 5.260285 5.270606 4.274729 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271316 9.065245 8.692103 7.425252 6.442467 42 H 11.919799 12.917808 12.752307 11.552659 10.432630 43 H 11.041172 12.200676 12.309052 11.271453 10.010169 44 H 7.081475 8.234118 8.545202 7.775744 6.546526 45 H 5.411427 6.506038 6.802079 6.089239 4.906347 46 H 6.455905 7.444830 7.324660 6.170924 4.939790 47 H 6.780474 7.938246 8.093234 7.130939 5.817646 48 H 7.837399 8.942072 8.944595 7.837216 6.554285 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638008 5.628008 6.451468 7.214047 7.222813 33 H 3.154613 3.663455 4.068352 4.068424 3.605804 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761196 4.036016 4.987785 5.044223 4.092294 36 H 7.308898 8.320946 9.602676 10.028794 9.212813 37 H 8.334142 9.147364 10.513034 11.153266 10.504701 38 H 10.051045 10.637765 12.021101 12.844300 12.372102 39 H 8.156030 8.202204 9.488761 10.616706 10.588974 40 H 5.909348 6.146829 7.486496 8.491037 8.327068 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735560 3.982133 4.913697 4.968202 4.034068 45 H 3.460707 4.489025 5.708186 6.127789 5.421318 46 H 3.319659 3.649662 4.729941 5.436245 5.220052 47 H 4.008905 4.725184 5.635940 5.959919 5.408479 48 H 2.672603 3.194830 3.928989 4.239614 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.482831 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996805 4.958522 0.000000 35 H 2.825992 7.126516 4.790426 3.490810 0.000000 36 H 7.857969 8.771483 8.579774 5.241510 5.210257 37 H 9.129054 8.365026 9.264317 5.641484 6.806739 38 H 11.025372 9.094203 10.880927 7.025249 8.932643 39 H 9.443108 7.358004 9.480495 5.016862 8.082111 40 H 7.133591 6.455984 7.577518 2.762978 5.631862 41 H 3.363282 5.287689 4.219982 3.180650 4.520108 42 H 3.383830 7.994829 4.832820 6.932984 6.050643 43 H 2.132291 8.009811 4.112011 6.554897 4.560609 44 H 2.795310 5.157572 2.687327 3.642208 2.566838 45 H 4.096932 4.596047 3.788574 2.556624 3.026876 46 H 4.243613 7.405486 6.247153 2.661309 3.059937 47 H 4.431362 8.590073 6.841768 3.892254 2.515894 48 H 3.072652 7.889557 5.747187 3.761488 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316752 0.000000 38 H 4.708938 2.456761 0.000000 39 H 6.282200 4.950987 4.296781 0.000000 40 H 4.743706 4.291549 4.950567 2.471002 0.000000 41 H 8.225217 8.821476 10.108634 7.363613 5.465895 42 H 11.090124 12.235570 13.915631 11.593422 9.509788 43 H 9.718454 11.143425 13.114948 11.547300 9.242492 44 H 6.059198 7.091801 9.038685 8.290264 6.108906 45 H 4.860854 5.513463 7.322387 6.659440 4.598371 46 H 5.801914 6.886815 8.469243 6.397748 4.060308 47 H 5.352698 6.962106 8.866990 7.550240 5.159934 48 H 6.692477 8.111259 9.929694 8.104844 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967138 4.508148 0.000000 45 H 4.571873 7.185465 6.066512 1.770685 0.000000 46 H 3.490951 6.390447 6.053690 4.763550 4.408172 47 H 4.893987 6.873574 5.987129 4.914526 4.827106 48 H 3.557196 5.135112 4.549728 4.420180 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779603264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000016 -0.000007 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1381 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2762 2711. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000155 -0.000000132 2 9 0.000000123 0.000000761 0.000000431 3 9 -0.000000063 0.000000685 0.000000245 4 8 -0.000000133 0.000000195 -0.000000122 5 7 0.000000538 -0.000000422 0.000000753 6 7 -0.000000041 -0.000000243 0.000000151 7 7 0.000000684 -0.000000232 0.000000606 8 7 0.000000021 -0.000000097 -0.000000080 9 7 -0.000000346 -0.000001570 -0.000000567 10 6 0.000000380 -0.000000124 0.000000561 11 6 0.000000364 0.000000148 0.000000452 12 6 0.000000299 0.000000555 0.000000426 13 6 0.000000180 -0.000000079 0.000000168 14 6 -0.000000071 0.000000459 -0.000000123 15 6 -0.000000188 0.000000416 -0.000000305 16 6 -0.000000238 0.000000243 -0.000000105 17 6 -0.000000023 -0.000000169 -0.000000100 18 6 -0.000000244 -0.000000186 -0.000000263 19 6 -0.000000670 -0.000001078 -0.000000872 20 6 -0.000000215 -0.000000491 -0.000000436 21 6 -0.000000203 -0.000000681 -0.000000233 22 6 -0.000000333 -0.000000898 -0.000000357 23 6 -0.000000247 -0.000001063 -0.000000540 24 6 -0.000000303 -0.000000877 -0.000000456 25 6 -0.000000377 -0.000000532 -0.000000407 26 6 0.000000197 0.000000454 0.000000145 27 6 -0.000000125 0.000000516 0.000000267 28 6 0.000000377 0.000000633 -0.000000141 29 6 0.000000153 0.000000837 0.000000479 30 6 0.000000145 0.000000912 0.000000447 31 6 0.000000407 0.000000603 0.000000114 32 1 0.000000376 -0.000000575 0.000000544 33 1 0.000000478 0.000000215 0.000000618 34 1 -0.000000114 0.000000001 -0.000000104 35 1 0.000000114 0.000000475 0.000000113 36 1 -0.000000209 -0.000000197 -0.000000244 37 1 -0.000000163 -0.000000631 -0.000000291 38 1 -0.000000278 -0.000001067 -0.000000477 39 1 -0.000000447 -0.000000866 -0.000000587 40 1 -0.000000311 -0.000000449 -0.000000406 41 1 0.000000033 0.000000269 0.000000052 42 1 0.000000273 0.000001025 0.000000342 43 1 0.000000357 0.000001043 0.000000486 44 1 0.000000356 0.000000206 0.000000509 45 1 0.000000179 -0.000000073 0.000000187 46 1 -0.000000252 0.000000409 -0.000000306 47 1 -0.000000238 0.000000648 -0.000000303 48 1 -0.000000162 0.000000735 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001570 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000065 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 7.64D-11 DEPred=-2.98D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-6.88769672D-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= 2.84207047D-03 Quartic linear search produced a step of -0.89170. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 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1.86514 -0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 -0.00000 0.00000 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3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13819 D100 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 -0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.735427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927008 6.670886 2 9 0 -1.997755 10.815098 2.821753 3 9 0 2.359731 9.388040 -0.061923 4 8 0 1.085625 8.421235 4.461227 5 7 0 1.126780 11.192977 5.092109 6 7 0 2.133681 10.914638 5.950884 7 7 0 2.715842 12.606080 4.574910 8 7 0 -0.490483 7.381937 6.489618 9 7 0 3.766030 4.254092 11.994217 10 6 0 3.058715 11.785204 5.601513 11 6 0 1.495603 12.200616 4.282504 12 6 0 -0.102806 10.427993 5.112371 13 6 0 -0.055574 9.191726 4.175583 14 6 0 -1.349483 8.336414 4.371340 15 6 0 -1.363220 7.113831 3.443053 16 6 0 -1.475574 7.878471 5.801365 17 6 0 -2.192676 7.231303 8.033131 18 6 0 -0.873236 7.015045 7.765428 19 6 0 2.984002 4.723218 11.281818 20 6 0 0.122013 6.432876 8.683170 21 6 0 -0.114156 6.374111 10.060769 22 6 0 0.817832 5.812380 10.915238 23 6 0 2.013698 5.303875 10.399545 24 6 0 2.264845 5.364918 9.026427 25 6 0 1.323784 5.925817 8.179838 26 6 0 0.065311 9.651162 2.725978 27 6 0 1.174692 9.300936 1.960733 28 6 0 1.276520 9.742010 0.653125 29 6 0 0.310452 10.530608 0.055138 30 6 0 -0.801528 10.887489 0.807239 31 6 0 -0.900508 10.445496 2.113007 32 1 0 4.012346 11.835265 6.107999 33 1 0 0.851235 12.602841 3.514220 34 1 0 0.925573 7.985647 5.320487 35 1 0 -2.207848 8.969393 4.137414 36 1 0 -2.742835 7.006195 8.933916 37 1 0 -1.027343 6.785485 10.475278 38 1 0 0.628394 5.772790 11.981487 39 1 0 3.192733 4.971115 8.628308 40 1 0 1.513379 5.968246 7.114587 41 1 0 1.952436 8.686507 2.392882 42 1 0 0.429431 10.854617 -0.971500 43 1 0 -1.592431 11.502731 0.395404 44 1 0 -0.928561 11.082708 4.834572 45 1 0 -0.245206 10.104481 6.142786 46 1 0 -0.478093 6.499647 3.616342 47 1 0 -2.251516 6.506135 3.627330 48 1 0 -1.372654 7.422602 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476903 3.880725 5.598393 2.842931 0.000000 6 N 5.963126 5.183641 6.207692 3.087808 1.352338 7 N 7.660955 5.338462 5.655335 4.492600 2.188486 8 N 2.551573 5.245160 7.420974 2.771034 4.369508 9 N 9.342946 12.664995 13.178984 9.016407 10.136709 10 C 7.242496 5.851159 6.189465 4.063204 2.083890 11 C 6.630861 4.031998 5.247032 3.805752 1.344183 12 C 4.116107 2.997935 5.823994 2.421453 1.448273 13 C 4.044526 2.870585 4.881464 1.406267 2.498596 14 C 2.846558 2.994219 5.875202 2.438242 3.848549 15 C 3.699056 3.806314 5.596182 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941140 4.273317 17 C 1.718774 6.327720 9.534454 4.992163 5.946702 18 C 2.540405 6.335998 8.794919 4.090507 5.348066 19 C 8.188604 11.554290 12.281317 7.987467 9.144373 20 C 3.985330 7.619285 9.498265 4.765178 6.046804 21 C 4.700653 8.699061 10.847708 6.081534 7.031997 22 C 6.073184 9.922662 11.647354 6.966498 7.934425 23 C 6.759169 10.192559 11.235767 6.770736 7.977281 24 C 6.291675 9.293664 9.939447 5.618957 7.123224 25 C 4.977412 7.977892 8.999267 4.484629 6.108670 26 C 5.271429 2.370688 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658911 28 C 7.589225 4.071283 1.345338 4.035161 4.672505 29 C 7.832706 3.614266 2.349193 4.946107 5.145503 30 C 6.919361 2.344028 3.605184 4.795351 4.708695 31 C 5.605981 1.357526 4.059273 3.681915 3.680173 32 H 8.027209 6.925422 6.840174 4.788857 3.125870 33 H 6.817621 3.433989 5.039772 4.293902 2.133864 34 H 4.129604 4.774444 5.744028 0.976566 3.221740 35 H 2.845340 2.276341 6.218720 3.354444 4.120134 36 H 2.454348 7.240263 10.612939 6.055112 6.874776 37 H 4.424467 8.703788 11.370055 6.580966 7.283182 38 H 6.770436 10.780642 12.692962 7.986090 8.780111 39 H 7.115402 9.737011 9.783825 5.805841 7.448787 40 H 4.918652 7.365355 7.994597 3.638742 5.615842 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112949 43 H 7.354133 2.554271 4.505625 5.761816 5.435908 44 H 4.186261 2.294827 6.136809 3.358537 2.074346 45 H 3.532783 3.821736 6.767377 2.726182 2.042325 46 H 4.196417 4.643690 5.470438 2.617546 5.175022 47 H 3.436247 4.390958 6.571116 3.936941 5.960281 48 H 4.593223 3.475724 4.882342 3.362097 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433559 6.421705 0.000000 9 N 9.140531 11.220727 7.629018 0.000000 10 C 1.317434 1.358422 5.724884 9.903768 0.000000 11 C 2.200994 1.318668 5.659996 11.303654 2.087024 12 C 2.437581 3.602458 3.365347 10.022213 3.475126 13 C 3.303476 4.415656 2.969721 10.005795 4.296301 14 C 4.612443 5.899012 2.477098 10.046994 5.730592 15 C 5.741400 6.934310 3.180426 10.373510 6.784850 16 C 4.718833 6.436027 1.300248 8.886054 5.988512 17 C 6.051453 8.058602 2.302734 7.749850 7.363959 18 C 5.247947 7.370248 1.381593 6.857718 6.549594 19 C 8.214353 10.353455 6.488915 1.157220 9.063283 20 C 5.621244 7.855838 2.467294 5.384142 6.838731 21 C 6.523827 8.771600 3.729672 4.825820 7.696233 22 C 7.239427 9.484543 4.874557 3.504900 8.302521 23 C 7.161399 9.367047 5.086923 2.591465 8.131470 24 C 6.346303 8.511981 4.253892 3.506461 7.319859 25 C 5.523812 7.717463 2.875533 4.827910 6.632508 26 C 4.034172 4.378973 4.429817 11.345657 4.667259 27 C 4.409648 4.486985 5.192896 11.526338 4.793371 28 C 5.493271 5.065070 6.538876 12.842713 5.642464 29 C 6.183160 5.524656 7.208201 13.923982 6.315792 30 C 5.922270 5.433305 6.683942 13.784521 6.220324 31 C 4.914845 4.879250 5.358007 12.559792 5.444257 32 H 2.098004 2.150684 6.344543 9.601167 1.080948 33 H 3.229866 2.145189 6.157195 12.251857 3.146155 34 H 3.230467 5.010923 1.933015 8.156676 4.366453 35 H 5.091318 6.136743 3.316960 10.938493 6.148907 36 H 6.924941 8.953033 3.344976 7.700963 8.222032 37 H 6.892903 9.094234 4.065643 5.629524 8.089910 38 H 8.066763 10.291194 5.831111 3.485881 9.097233 39 H 6.604215 8.657376 4.894092 3.488859 7.457296 40 H 5.119157 7.208100 2.530725 5.641237 6.206001 41 H 4.201999 4.550504 4.944998 10.729449 4.595769 42 H 7.129339 6.249637 8.280945 14.926810 7.140282 43 H 6.715142 6.103022 7.438729 14.689736 6.986883 44 H 3.263698 3.958505 4.077597 10.951242 4.120688 45 H 2.520374 4.181392 2.755485 9.195450 3.746158 46 H 5.635920 6.957628 3.005712 9.656287 6.662359 47 H 6.638053 7.923502 3.472889 10.549282 7.743676 48 H 6.092838 6.951972 4.187348 11.338545 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799423 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526699 1.506845 2.481720 17 C 7.236344 4.808037 4.826090 3.916754 4.665898 18 C 6.680741 4.390955 4.277090 3.673236 4.351180 19 C 10.349745 8.951811 8.927776 8.921266 9.276832 20 C 7.383728 5.363032 5.287829 4.937676 5.488938 21 C 8.362286 6.396931 6.525167 6.143799 6.775065 22 C 9.233747 7.471594 7.589846 7.341022 7.892041 23 C 9.233182 7.660965 7.624630 7.539664 7.941807 24 C 8.356034 6.823513 6.599962 6.600227 6.884447 25 C 7.388629 5.631527 5.348164 5.240419 5.573913 26 C 3.311831 2.515274 1.525467 2.537206 2.998824 27 C 3.728505 3.582608 2.535950 3.621158 3.663565 28 C 4.389206 4.717837 3.805916 4.764107 4.653951 29 C 4.697247 5.075128 4.347948 5.118542 5.094460 30 C 4.367904 4.385603 3.844191 4.417132 4.637188 31 C 3.678113 3.103678 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222117 6.633788 7.634828 33 H 1.080397 2.862560 3.591018 4.876496 5.919300 34 H 4.378163 2.658182 1.930824 2.489939 3.085999 35 H 4.917052 2.740302 2.164063 1.091867 2.153751 36 H 8.159779 5.769112 5.885546 4.952576 5.662552 37 H 8.604612 6.548542 6.813258 6.306125 7.047894 38 H 10.066943 8.330085 8.549215 8.270339 8.869598 39 H 8.604182 7.280104 6.942033 7.076633 7.227365 40 H 6.845687 5.148811 4.635750 4.618398 4.802847 41 H 4.016009 3.827847 2.732284 3.865169 3.817034 42 H 5.527477 6.121991 5.430737 6.168616 6.057670 43 H 5.013238 5.061999 4.689609 5.088483 5.348191 44 H 2.725999 1.089814 2.184533 2.816716 4.228149 45 H 3.299219 1.089354 2.176917 2.735600 4.181208 46 H 6.069621 4.220289 2.781827 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883324 4.245126 2.833691 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717953 3.027597 2.501118 3.716853 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434246 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295912 6.771168 27 C 4.878296 7.245452 6.566110 10.540956 7.384109 28 C 6.127901 8.532494 7.914710 11.877411 8.761557 29 C 6.575929 8.988851 8.556219 12.919443 9.553526 30 C 5.869397 8.216843 7.963502 12.729701 9.095428 31 C 4.530375 6.859198 6.612004 11.484816 7.766191 32 H 6.772556 7.962720 7.060489 8.854779 7.138067 33 H 5.741493 7.651103 7.229802 11.268219 8.081973 34 H 2.451170 4.201303 3.186772 7.100567 3.790045 35 H 2.120158 4.265887 4.331645 9.799379 5.703163 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067071 4.644700 2.672084 3.401621 39 H 6.183641 5.870717 4.631880 2.673226 3.401334 40 H 3.782506 4.021676 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296226 9.786980 6.927989 42 H 7.639254 10.054215 9.631883 13.937852 10.623510 43 H 6.509480 8.771560 8.658743 13.616886 9.865588 44 H 3.391319 5.163534 5.013867 9.865001 6.126692 45 H 2.566222 3.952366 3.545702 8.111438 4.479853 46 H 2.769557 4.794073 4.199605 8.596588 5.102679 47 H 2.685483 4.465468 4.391184 9.443550 5.585743 48 H 3.436835 5.699225 5.407533 10.257526 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035573 9.075600 9.032095 7.931298 6.723581 27 C 8.708503 9.616680 9.375179 8.161171 7.077495 28 C 10.088632 10.998334 10.734672 9.499890 8.439015 29 C 10.842943 11.851619 11.714373 10.535086 9.393705 30 C 10.318473 11.425879 11.450528 10.366122 9.137306 31 C 8.964455 10.094440 10.178191 9.144786 7.885519 32 H 7.904215 8.342038 8.066660 7.310018 6.814870 33 H 9.087705 10.044230 10.101185 9.207076 8.159286 34 H 5.113546 6.002994 5.845746 4.732426 3.546457 35 H 6.797438 8.066001 8.394746 7.543187 6.170654 36 H 2.929041 4.246078 5.260282 5.270598 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271304 9.065235 8.692101 7.425259 6.442475 42 H 11.919790 12.917800 12.752306 11.552666 10.432638 43 H 11.041165 12.200671 12.309055 11.271464 10.010180 44 H 7.081474 8.234120 8.545216 7.775771 6.546555 45 H 5.411416 6.506034 6.802092 6.089269 4.906378 46 H 6.455915 7.444839 7.324666 6.170927 4.939791 47 H 6.780477 7.938248 8.093230 7.130928 5.817634 48 H 7.837403 8.942077 8.944600 7.837220 6.554288 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628048 6.451520 7.214103 7.222862 33 H 3.154586 3.663403 4.068302 4.068395 3.605802 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308900 8.320946 9.602676 10.028796 9.212817 37 H 8.334125 9.147346 10.513016 11.153249 10.504685 38 H 10.051033 10.637752 12.021088 12.844287 12.372091 39 H 8.156047 8.202219 9.488775 10.616720 10.588991 40 H 5.909370 6.146848 7.486513 8.491054 8.327087 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913690 4.968195 4.034063 45 H 3.460707 4.489027 5.708188 6.127789 5.421316 46 H 3.319651 3.649653 4.729931 5.436233 5.220041 47 H 4.008905 4.725184 5.635940 5.959918 5.408479 48 H 2.672603 3.194834 3.928991 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482867 0.000000 33 H 3.112256 4.160468 0.000000 34 H 4.435466 4.996790 4.958489 0.000000 35 H 2.825994 7.126517 4.790438 3.490808 0.000000 36 H 7.857974 8.771442 8.579796 5.241508 5.210258 37 H 9.129038 8.364918 9.264287 5.641466 6.806729 38 H 11.025362 9.094096 10.880895 7.025238 8.932637 39 H 9.443126 7.358008 9.480494 5.016881 8.082118 40 H 7.133612 6.456002 7.577528 2.763008 5.631870 41 H 3.363282 5.287721 4.219919 3.180649 4.520109 42 H 3.383830 7.994890 4.832793 6.932983 6.050646 43 H 2.132291 8.009860 4.112026 6.554897 4.560612 44 H 2.795307 5.157570 2.687342 3.642213 2.566847 45 H 4.096929 4.596039 3.788581 2.556630 3.026864 46 H 4.243604 7.405486 6.247121 2.661312 3.059937 47 H 4.431362 8.590071 6.841760 3.892252 2.515897 48 H 3.072646 7.889575 5.747170 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708944 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225214 8.821457 10.108619 7.363628 5.465913 42 H 11.090126 12.235553 13.915618 11.593436 9.509804 43 H 9.718460 11.143411 13.114939 11.547317 9.242510 44 H 6.059222 7.091787 9.038679 8.290300 6.108948 45 H 4.860857 5.513434 7.322373 6.659481 4.598418 46 H 5.801916 6.886826 8.469255 6.397748 4.060303 47 H 5.352691 6.962113 8.866995 7.550226 5.159914 48 H 6.692474 8.111262 9.929700 8.104848 5.718839 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508144 0.000000 45 H 4.571877 7.185465 6.066509 1.770685 0.000000 46 H 3.490944 6.390436 6.053680 4.763555 4.408172 47 H 4.893986 6.873574 5.987129 4.914536 4.827100 48 H 3.557204 5.135110 4.549720 4.420183 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779176325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000000 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000021 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000155 -0.000000113 2 9 0.000000267 0.000000709 0.000000386 3 9 0.000000068 0.000000650 0.000000131 4 8 -0.000000093 -0.000000046 0.000000004 5 7 0.000000389 -0.000000110 0.000000374 6 7 0.000000207 -0.000000193 0.000000367 7 7 0.000000590 -0.000000180 0.000000475 8 7 -0.000000175 -0.000000087 -0.000000177 9 7 -0.000000476 -0.000001488 -0.000000702 10 6 0.000000328 -0.000000397 0.000000595 11 6 0.000000369 0.000000093 0.000000704 12 6 0.000000275 0.000000104 0.000000392 13 6 0.000000094 0.000000276 0.000000125 14 6 -0.000000084 0.000000392 -0.000000060 15 6 -0.000000172 0.000000537 -0.000000209 16 6 -0.000000007 0.000000189 -0.000000099 17 6 -0.000000132 -0.000000021 -0.000000133 18 6 -0.000000140 -0.000000261 -0.000000294 19 6 -0.000000450 -0.000001230 -0.000000646 20 6 -0.000000223 -0.000000481 -0.000000320 21 6 -0.000000270 -0.000000761 -0.000000367 22 6 -0.000000248 -0.000000899 -0.000000422 23 6 -0.000000368 -0.000000998 -0.000000551 24 6 -0.000000387 -0.000000856 -0.000000511 25 6 -0.000000272 -0.000000471 -0.000000394 26 6 0.000000175 0.000000499 0.000000209 27 6 0.000000056 0.000000469 0.000000140 28 6 0.000000146 0.000000643 0.000000185 29 6 0.000000188 0.000000890 0.000000323 30 6 0.000000248 0.000000875 0.000000395 31 6 0.000000243 0.000000664 0.000000320 32 1 0.000000399 -0.000000509 0.000000538 33 1 0.000000497 0.000000221 0.000000604 34 1 -0.000000045 0.000000004 -0.000000090 35 1 0.000000041 0.000000508 0.000000064 36 1 -0.000000167 -0.000000201 -0.000000223 37 1 -0.000000164 -0.000000612 -0.000000264 38 1 -0.000000274 -0.000001056 -0.000000444 39 1 -0.000000432 -0.000000891 -0.000000587 40 1 -0.000000322 -0.000000452 -0.000000425 41 1 0.000000009 0.000000309 0.000000020 42 1 0.000000242 0.000001019 0.000000369 43 1 0.000000328 0.000001041 0.000000487 44 1 0.000000272 0.000000186 0.000000356 45 1 0.000000210 0.000000069 0.000000269 46 1 -0.000000265 0.000000388 -0.000000307 47 1 -0.000000262 0.000000610 -0.000000328 48 1 -0.000000136 0.000000703 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000446 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 0.000000066 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -6.91D-11 DEPred=-1.74D-11 R= 3.98D+00 Trust test= 3.98D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.68417052D-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= 2.84207049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25575 0.00000 0.00000 0.00001 0.00001 1.25575 D6 -0.85314 -0.00000 0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 -0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 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0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.453119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927019 6.670894 2 9 0 -1.997760 10.815089 2.821741 3 9 0 2.359744 9.388036 -0.061911 4 8 0 1.085625 8.421248 4.461238 5 7 0 1.126769 11.192990 5.092108 6 7 0 2.133657 10.914668 5.950904 7 7 0 2.715838 12.606085 4.574908 8 7 0 -0.490482 7.381940 6.489621 9 7 0 3.766029 4.254059 11.994199 10 6 0 3.058695 11.785229 5.601532 11 6 0 1.495604 12.200616 4.282491 12 6 0 -0.102816 10.428006 5.112367 13 6 0 -0.055577 9.191733 4.175586 14 6 0 -1.349483 8.336418 4.371343 15 6 0 -1.363215 7.113832 3.443060 16 6 0 -1.475573 7.878477 5.801369 17 6 0 -2.192672 7.231314 8.033138 18 6 0 -0.873233 7.015050 7.765432 19 6 0 2.984003 4.723192 11.281804 20 6 0 0.122016 6.432875 8.683170 21 6 0 -0.114141 6.374124 10.060771 22 6 0 0.817847 5.812386 10.915236 23 6 0 2.013699 5.303859 10.399536 24 6 0 2.264835 5.364887 9.026414 25 6 0 1.323775 5.925795 8.179831 26 6 0 0.065312 9.651162 2.725979 27 6 0 1.174697 9.300937 1.960740 28 6 0 1.276529 9.742005 0.653131 29 6 0 0.310459 10.530595 0.055136 30 6 0 -0.801526 10.887475 0.807230 31 6 0 -0.900509 10.445488 2.113000 32 1 0 4.012319 11.835300 6.108032 33 1 0 0.851247 12.602825 3.514189 34 1 0 0.925570 7.985660 5.320498 35 1 0 -2.207849 8.969393 4.137415 36 1 0 -2.742829 7.006207 8.933924 37 1 0 -1.027318 6.785516 10.475285 38 1 0 0.628418 5.772808 11.981487 39 1 0 3.192712 4.971066 8.628290 40 1 0 1.513360 5.968213 7.114577 41 1 0 1.952443 8.686514 2.392895 42 1 0 0.429440 10.854600 -0.971504 43 1 0 -1.592430 11.502711 0.395389 44 1 0 -0.928571 11.082717 4.834558 45 1 0 -0.245222 10.104501 6.142783 46 1 0 -0.478087 6.499650 3.616353 47 1 0 -2.251510 6.506134 3.627335 48 1 0 -1.372646 7.422601 2.396459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650606 4.233874 4.797597 0.000000 5 N 5.476896 3.880730 5.598393 2.842929 0.000000 6 N 5.963110 5.183646 6.207710 3.087818 1.352337 7 N 7.660949 5.338471 5.655328 4.492592 2.188486 8 N 2.551573 5.245164 7.420969 2.771030 4.369513 9 N 9.342945 12.665006 13.178966 9.016403 10.136731 10 C 7.242482 5.851167 6.189479 4.063207 2.083890 11 C 6.630858 4.032006 5.247016 3.805739 1.344183 12 C 4.116103 2.997935 5.823993 2.421454 1.448272 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875203 2.438242 3.848549 15 C 3.699061 3.806309 5.596182 2.956829 5.055583 16 C 1.735330 4.215988 7.167042 2.941137 4.273316 17 C 1.718774 6.327724 9.534452 4.992158 5.946699 18 C 2.540405 6.336003 8.794913 4.090502 5.348069 19 C 8.188603 11.554299 12.281300 7.987464 9.144393 20 C 3.985330 7.619291 9.498255 4.765173 6.046813 21 C 4.700655 8.699066 10.847695 6.081524 7.031994 22 C 6.073185 9.922668 11.647338 6.966488 7.934428 23 C 6.759168 10.192568 11.235752 6.770732 7.977299 24 C 6.291673 9.293675 9.939437 5.618960 7.123254 25 C 4.977410 7.977902 8.999259 4.484633 6.108697 26 C 5.271429 2.370688 3.620220 2.358993 3.017034 27 C 6.426981 3.619180 2.345856 2.652221 3.658911 28 C 7.589226 4.071283 1.345338 4.035161 4.672506 29 C 7.832708 3.614266 2.349193 4.946106 5.145505 30 C 6.919364 2.344028 3.605184 4.795350 4.708699 31 C 5.605983 1.357526 4.059273 3.681914 3.680177 32 H 8.027192 6.925431 6.840198 4.788864 3.125869 33 H 6.817625 3.433996 5.039735 4.293882 2.133864 34 H 4.129597 4.774444 5.744027 0.976566 3.221740 35 H 2.845341 2.276341 6.218723 3.354444 4.120134 36 H 2.454349 7.240269 10.612936 6.055107 6.874772 37 H 4.424471 8.703790 11.370040 6.580951 7.283167 38 H 6.770439 10.780647 12.692943 7.986076 8.780107 39 H 7.115399 9.737023 9.783816 5.805850 7.448828 40 H 4.918648 7.365365 7.994594 3.638756 5.615882 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112951 43 H 7.354137 2.554271 4.505625 5.761816 5.435913 44 H 4.186263 2.294826 6.136804 3.358537 2.074347 45 H 3.532775 3.821734 6.767378 2.726186 2.042324 46 H 4.196419 4.643686 5.470437 2.617549 5.175022 47 H 3.436255 4.390952 6.571115 3.936943 5.960281 48 H 4.593229 3.475716 4.882341 3.362098 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433563 6.421705 0.000000 9 N 9.140556 11.220745 7.629017 0.000000 10 C 1.317434 1.358423 5.724885 9.903789 0.000000 11 C 2.200994 1.318668 5.659999 11.303673 2.087024 12 C 2.437581 3.602458 3.365357 10.022235 3.475125 13 C 3.303483 4.415653 2.969722 10.005798 4.296304 14 C 4.612445 5.899011 2.477097 10.046992 5.730593 15 C 5.741407 6.934306 3.180422 10.373496 6.784854 16 C 4.718830 6.436024 1.300248 8.886053 5.988509 17 C 6.051440 8.058597 2.302734 7.749849 7.363947 18 C 5.247944 7.370247 1.381593 6.857718 6.549590 19 C 8.214375 10.353471 6.488914 1.157220 9.063302 20 C 5.621249 7.855842 2.467293 5.384142 6.838733 21 C 6.523814 8.771592 3.729670 4.825820 7.696218 22 C 7.239422 9.484539 4.874555 3.504900 8.302512 23 C 7.161417 9.367059 5.086922 2.591465 8.131483 24 C 6.346341 8.512007 4.253892 3.506461 7.319893 25 C 5.523846 7.717485 2.875534 4.827910 6.632537 26 C 4.034184 4.378972 4.429816 11.345656 4.667268 27 C 4.409664 4.486980 5.192893 11.526330 4.793383 28 C 5.493288 5.065067 6.538872 12.842702 5.642478 29 C 6.183174 5.524658 7.208199 13.923976 6.315807 30 C 5.922282 5.433311 6.683942 13.784521 6.220338 31 C 4.914855 4.879255 5.358008 12.559795 5.444268 32 H 2.098004 2.150684 6.344544 9.601189 1.080948 33 H 3.229865 2.145189 6.157197 12.251874 3.146155 34 H 3.230476 5.010918 1.933010 8.156675 4.366455 35 H 5.091318 6.136744 3.316961 10.938494 6.148907 36 H 6.924926 8.953027 3.344976 7.700963 8.222018 37 H 6.892872 9.094212 4.065641 5.629525 8.089877 38 H 8.066747 10.291181 5.831109 3.485881 9.097213 39 H 6.604271 8.657415 4.894092 3.488859 7.457349 40 H 5.119211 7.208136 2.530726 5.641237 6.206049 41 H 4.202015 4.550494 4.944993 10.729435 4.595778 42 H 7.129354 6.249640 8.280942 14.926802 7.140298 43 H 6.715152 6.103031 7.438730 14.689739 6.986896 44 H 3.263695 3.958507 4.077610 10.951269 4.120687 45 H 2.520368 4.181391 2.755501 9.195481 3.746154 46 H 5.635931 6.957624 3.005704 9.656267 6.662365 47 H 6.638059 7.923499 3.472886 10.549266 7.743679 48 H 6.092846 6.951968 4.187343 11.338529 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895156 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976454 2.526698 1.506845 2.481720 17 C 7.236345 4.808039 4.826088 3.916754 4.665900 18 C 6.680744 4.390963 4.277090 3.673236 4.351177 19 C 10.349762 8.951832 8.927779 8.921264 9.276819 20 C 7.383735 5.363045 5.287830 4.937675 5.488932 21 C 8.362285 6.396936 6.525163 6.143798 6.775062 22 C 9.233749 7.471603 7.589844 7.341020 7.892034 23 C 9.233196 7.660984 7.624632 7.539662 7.941795 24 C 8.356058 6.823541 6.599969 6.600225 6.884432 25 C 7.388650 5.631554 5.348171 5.240418 5.573899 26 C 3.311824 2.515273 1.525467 2.537207 2.998822 27 C 3.728491 3.582608 2.535950 3.621159 3.663564 28 C 4.389194 4.717836 3.805916 4.764107 4.653949 29 C 4.697241 5.075127 4.347947 5.118542 5.094457 30 C 4.367904 4.385603 3.844191 4.417131 4.637184 31 C 3.678113 3.103678 2.557356 3.122478 3.617055 32 H 3.130481 4.461633 5.222123 6.633791 7.634835 33 H 1.080397 2.862560 3.591006 4.876490 5.919286 34 H 4.378156 2.658185 1.930825 2.489937 3.085999 35 H 4.917053 2.740300 2.164063 1.091867 2.153751 36 H 8.159781 5.769114 5.885544 4.952577 5.662553 37 H 8.604600 6.548536 6.813250 6.306124 7.047894 38 H 10.066939 8.330089 8.549210 8.270337 8.869593 39 H 8.604216 7.280139 6.942045 7.076632 7.227346 40 H 6.845719 5.148846 4.635764 4.618397 4.802828 41 H 4.015991 3.827847 2.732284 3.865170 3.817036 42 H 5.527471 6.121990 5.430737 6.168616 6.057667 43 H 5.013242 5.061998 4.689609 5.088482 5.348186 44 H 2.726003 1.089814 2.184533 2.816717 4.228148 45 H 3.299221 1.089354 2.176918 2.735600 4.181210 46 H 6.069613 4.220291 2.781828 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883316 4.245124 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933509 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254605 5.764202 10.295910 6.771167 27 C 4.878295 7.245449 6.566105 10.540947 7.384103 28 C 6.127900 8.532493 7.914707 11.877401 8.761551 29 C 6.575929 8.988851 8.556217 12.919437 9.553523 30 C 5.869398 8.216845 7.963503 12.729701 9.095428 31 C 4.530376 6.859200 6.612006 11.484818 7.766193 32 H 6.772551 7.962702 7.060481 8.854797 7.138066 33 H 5.741494 7.651109 7.229808 11.268234 8.081982 34 H 2.451166 4.201296 3.186766 7.100564 3.790040 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742420 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644701 2.672084 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021672 2.686132 4.591149 2.147611 41 H 4.901215 7.149260 6.296219 9.786967 6.927980 42 H 7.639253 10.054215 9.631881 13.937844 10.623506 43 H 6.509482 8.771564 8.658745 13.616888 9.865591 44 H 3.391326 5.163543 5.013880 9.865027 6.126710 45 H 2.566224 3.952367 3.545714 8.111468 4.479873 46 H 2.769556 4.794072 4.199599 8.596569 5.102668 47 H 2.685485 4.465473 4.391183 9.443535 5.585737 48 H 3.436835 5.699227 5.407530 10.257512 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035568 9.075595 9.032094 7.931301 6.723584 27 C 8.708493 9.616669 9.375171 8.161167 7.077492 28 C 10.088622 10.998322 10.734662 9.499884 8.439011 29 C 10.842937 11.851612 11.714368 10.535083 9.393703 30 C 10.318472 11.425877 11.450528 10.366124 9.137308 31 C 8.964454 10.094440 10.178194 9.144791 7.885524 32 H 7.904193 8.342023 8.066673 7.310055 6.814900 33 H 9.087708 10.044236 10.101198 9.207096 8.159303 34 H 5.113535 6.002984 5.845743 4.732431 3.546462 35 H 6.797440 8.066002 8.394747 7.543188 6.170655 36 H 2.929046 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271290 9.065220 8.692088 7.425252 6.442469 42 H 11.919784 12.917792 12.752299 11.552662 10.432635 43 H 11.041167 12.200673 12.309057 11.271468 10.010184 44 H 7.081487 8.234137 8.545240 7.775801 6.546583 45 H 5.411426 6.506049 6.802120 6.089307 4.906414 46 H 6.455907 7.444828 7.324649 6.170905 4.939772 47 H 6.780477 7.938245 8.093218 7.130909 5.817617 48 H 7.837399 8.942069 8.944587 7.837204 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638050 5.628066 6.451541 7.214123 7.222879 33 H 3.154566 3.663371 4.068269 4.068371 3.605789 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092299 36 H 7.308900 8.320943 9.602675 10.028797 9.212820 37 H 8.334117 9.147333 10.513004 11.153241 10.504682 38 H 10.051027 10.637739 12.021074 12.844279 12.372088 39 H 8.156053 8.202219 9.488772 10.616719 10.588995 40 H 5.909377 6.146851 7.486513 8.491055 8.327091 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735554 3.982123 4.913686 4.968190 4.034059 45 H 3.460707 4.489028 5.708188 6.127788 5.421314 46 H 3.319649 3.649652 4.729929 5.436230 5.220037 47 H 4.008903 4.725183 5.635939 5.959915 5.408474 48 H 2.672600 3.194833 3.928989 4.239607 3.854501 31 32 33 34 35 31 C 0.000000 32 H 6.482880 0.000000 33 H 3.112247 4.160468 0.000000 34 H 4.435466 4.996795 4.958477 0.000000 35 H 2.825995 7.126517 4.790439 3.490807 0.000000 36 H 7.857977 8.771421 8.579805 5.241501 5.210260 37 H 9.129035 8.364876 9.264284 5.641449 6.806730 38 H 11.025361 9.094068 10.880897 7.025225 8.932639 39 H 9.443133 7.358068 9.480519 5.016892 8.082119 40 H 7.133619 6.456055 7.577550 2.763025 5.631871 41 H 3.363282 5.287739 4.219885 3.180648 4.520111 42 H 3.383830 7.994913 4.832769 6.932982 6.050649 43 H 2.132291 8.009877 4.112022 6.554897 4.560614 44 H 2.795304 5.157568 2.687350 3.642216 2.566847 45 H 4.096928 4.596034 3.788585 2.556637 3.026859 46 H 4.243600 7.405496 6.247104 2.661313 3.059937 47 H 4.431357 8.590076 6.841750 3.892252 2.515896 48 H 3.072639 7.889584 5.747151 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316781 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225209 8.821440 10.108601 7.363625 5.465915 42 H 11.090127 12.235545 13.915609 11.593433 9.509803 43 H 9.718465 11.143410 13.114939 11.547322 9.242515 44 H 6.059230 7.091791 9.038692 8.290335 6.108982 45 H 4.860857 5.513430 7.322382 6.659527 4.598464 46 H 5.801915 6.886823 8.469245 6.397722 4.060278 47 H 5.352696 6.962120 8.866995 7.550201 5.159889 48 H 6.692476 8.111262 9.929695 8.104828 5.718821 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472555 5.967125 4.508140 0.000000 45 H 4.571879 7.185464 6.066507 1.770685 0.000000 46 H 3.490945 6.390432 6.053675 4.763556 4.408177 47 H 4.893988 6.873570 5.987123 4.914536 4.827102 48 H 3.557205 5.135105 4.549713 4.420179 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777336752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 0.000007 -0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2449 583. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000233 -0.000000039 2 9 0.000000336 0.000000675 0.000000352 3 9 0.000000164 0.000000615 0.000000053 4 8 0.000000071 0.000000025 0.000000080 5 7 0.000000126 0.000000122 0.000000303 6 7 0.000000431 -0.000000268 0.000000371 7 7 0.000000475 -0.000000045 0.000000771 8 7 -0.000000210 -0.000000050 -0.000000239 9 7 -0.000000497 -0.000001427 -0.000000727 10 6 0.000000460 -0.000000479 0.000000489 11 6 0.000000433 -0.000000140 0.000000646 12 6 0.000000242 -0.000000130 0.000000262 13 6 0.000000025 0.000000460 0.000000085 14 6 0.000000012 0.000000385 0.000000040 15 6 -0.000000192 0.000000567 -0.000000156 16 6 -0.000000049 0.000000094 -0.000000082 17 6 -0.000000190 -0.000000087 -0.000000265 18 6 -0.000000148 -0.000000240 -0.000000222 19 6 -0.000000455 -0.000001263 -0.000000642 20 6 -0.000000262 -0.000000476 -0.000000258 21 6 -0.000000243 -0.000000677 -0.000000400 22 6 -0.000000209 -0.000001004 -0.000000499 23 6 -0.000000378 -0.000000981 -0.000000485 24 6 -0.000000388 -0.000000760 -0.000000474 25 6 -0.000000224 -0.000000606 -0.000000437 26 6 0.000000070 0.000000495 0.000000165 27 6 0.000000176 0.000000429 0.000000044 28 6 -0.000000028 0.000000681 0.000000381 29 6 0.000000246 0.000000884 0.000000224 30 6 0.000000313 0.000000874 0.000000369 31 6 0.000000123 0.000000740 0.000000413 32 1 0.000000430 -0.000000544 0.000000481 33 1 0.000000456 0.000000304 0.000000620 34 1 -0.000000028 -0.000000097 -0.000000074 35 1 0.000000012 0.000000530 0.000000084 36 1 -0.000000134 -0.000000173 -0.000000216 37 1 -0.000000201 -0.000000652 -0.000000264 38 1 -0.000000309 -0.000001081 -0.000000435 39 1 -0.000000409 -0.000000839 -0.000000586 40 1 -0.000000293 -0.000000385 -0.000000420 41 1 -0.000000022 0.000000317 -0.000000006 42 1 0.000000236 0.000001027 0.000000390 43 1 0.000000321 0.000001054 0.000000495 44 1 0.000000265 0.000000273 0.000000358 45 1 0.000000197 -0.000000029 0.000000280 46 1 -0.000000257 0.000000383 -0.000000335 47 1 -0.000000260 0.000000593 -0.000000310 48 1 -0.000000141 0.000000674 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000043 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 3.05D-11 DEPred=-1.45D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.45531503D-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= 2.84207049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.175752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927018 6.670891 2 9 0 -1.997756 10.815094 2.821749 3 9 0 2.359740 9.388040 -0.061915 4 8 0 1.085624 8.421238 4.461233 5 7 0 1.126774 11.192982 5.092107 6 7 0 2.133674 10.914649 5.950885 7 7 0 2.715836 12.606085 4.574905 8 7 0 -0.490484 7.381936 6.489619 9 7 0 3.766031 4.254079 11.994207 10 6 0 3.058707 11.785215 5.601513 11 6 0 1.495598 12.200619 4.282499 12 6 0 -0.102811 10.427996 5.112370 13 6 0 -0.055575 9.191728 4.175585 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363219 7.113829 3.443057 16 6 0 -1.475575 7.878473 5.801367 17 6 0 -2.192675 7.231313 8.033136 18 6 0 -0.873236 7.015047 7.765430 19 6 0 2.984003 4.723207 11.281810 20 6 0 0.122013 6.432875 8.683170 21 6 0 -0.114152 6.374112 10.060770 22 6 0 0.817837 5.812379 10.915236 23 6 0 2.013698 5.303868 10.399540 24 6 0 2.264841 5.364908 9.026421 25 6 0 1.323780 5.925811 8.179835 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174696 9.300936 1.960737 28 6 0 1.276526 9.742009 0.653130 29 6 0 0.310459 10.530604 0.055139 30 6 0 -0.801524 10.887484 0.807237 31 6 0 -0.900507 10.445493 2.113006 32 1 0 4.012338 11.835279 6.108001 33 1 0 0.851231 12.602839 3.514210 34 1 0 0.925570 7.985650 5.320493 35 1 0 -2.207849 8.969392 4.137414 36 1 0 -2.742832 7.006208 8.933923 37 1 0 -1.027335 6.785491 10.475282 38 1 0 0.628402 5.772792 11.981486 39 1 0 3.192725 4.971099 8.628299 40 1 0 1.513371 5.968237 7.114582 41 1 0 1.952441 8.686509 2.392889 42 1 0 0.429439 10.854613 -0.971499 43 1 0 -1.592427 11.502724 0.395399 44 1 0 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6.327720 9.534454 4.992160 5.946699 18 C 2.540405 6.335999 8.794917 4.090504 5.348069 19 C 8.188604 11.554291 12.281306 7.987462 9.144382 20 C 3.985330 7.619286 9.498260 4.765174 6.046809 21 C 4.700654 8.699064 10.847703 6.081529 7.032000 22 C 6.073185 9.922664 11.647346 6.966492 7.934430 23 C 6.759169 10.192560 11.235758 6.770731 7.977290 24 C 6.291674 9.293665 9.939439 5.618954 7.123235 25 C 4.977412 7.977893 8.999261 4.484626 6.108680 26 C 5.271428 2.370688 3.620220 2.358994 3.017030 27 C 6.426982 3.619180 2.345856 2.652222 3.658908 28 C 7.589226 4.071283 1.345338 4.035162 4.672501 29 C 7.832708 3.614266 2.349193 4.946107 5.145499 30 C 6.919362 2.344028 3.605184 4.795351 4.708691 31 C 5.605981 1.357526 4.059273 3.681915 3.680170 32 H 8.027203 6.925421 6.840170 4.788859 3.125870 33 H 6.817616 3.433986 5.039763 4.293901 2.133864 34 H 4.129601 4.774444 5.744028 0.976566 3.221743 35 H 2.845341 2.276341 6.218722 3.354444 4.120134 36 H 2.454349 7.240264 10.612939 6.055109 6.874771 37 H 4.424469 8.703791 11.370051 6.580961 7.283182 38 H 6.770438 10.780645 12.692953 7.986083 8.780113 39 H 7.115401 9.737011 9.783816 5.805839 7.448801 40 H 4.918650 7.365354 7.994593 3.638741 5.615855 41 H 6.570627 4.507643 2.585363 2.258271 3.774905 42 H 8.864409 4.503506 2.589255 5.988863 6.112944 43 H 7.354134 2.554271 4.505625 5.761816 5.435905 44 H 4.186255 2.294824 6.136806 3.358537 2.074346 45 H 3.532777 3.821735 6.767377 2.726184 2.042325 46 H 4.196418 4.643691 5.470444 2.617548 5.175024 47 H 3.436255 4.390955 6.571118 3.936942 5.960281 48 H 4.593229 3.475723 4.882343 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421710 0.000000 9 N 9.140542 11.220738 7.629017 0.000000 10 C 1.317434 1.358423 5.724889 9.903780 0.000000 11 C 2.200994 1.318668 5.660001 11.303663 2.087024 12 C 2.437581 3.602458 3.365351 10.022219 3.475126 13 C 3.303477 4.415655 2.969721 10.005793 4.296301 14 C 4.612443 5.899012 2.477097 10.046991 5.730592 15 C 5.741401 6.934309 3.180423 10.373502 6.784851 16 C 4.718834 6.436027 1.300248 8.886053 5.988513 17 C 6.051449 8.058599 2.302734 7.749850 7.363955 18 C 5.247949 7.370250 1.381593 6.857718 6.549596 19 C 8.214364 10.353466 6.488913 1.157220 9.063295 20 C 5.621251 7.855844 2.467293 5.384142 6.838737 21 C 6.523829 8.771604 3.729672 4.825820 7.696236 22 C 7.239431 9.484548 4.874556 3.504900 8.302525 23 C 7.161409 9.367056 5.086922 2.591465 8.131480 24 C 6.346318 8.511994 4.253890 3.506461 7.319875 25 C 5.523826 7.717474 2.875532 4.827909 6.632521 26 C 4.034171 4.378970 4.429816 11.345653 4.667257 27 C 4.409647 4.486981 5.192895 11.526331 4.793368 28 C 5.493268 5.065064 6.538875 12.842704 5.642460 29 C 6.183157 5.524649 7.208201 13.923976 6.315788 30 C 5.922267 5.433299 6.683942 13.784518 6.220321 31 C 4.914843 4.879246 5.358008 12.559790 5.444255 32 H 2.098004 2.150684 6.344549 9.601181 1.080948 33 H 3.229866 2.145189 6.157198 12.251865 3.146155 34 H 3.230471 5.010926 1.933013 8.156672 4.366456 35 H 5.091318 6.136742 3.316961 10.938493 6.148907 36 H 6.924936 8.953028 3.344975 7.700965 8.222027 37 H 6.892901 9.094233 4.065644 5.629524 8.089907 38 H 8.066764 10.291196 5.831111 3.485881 9.097235 39 H 6.604235 8.657392 4.894090 3.488859 7.457317 40 H 5.119175 7.208114 2.530723 5.641237 6.206019 41 H 4.201998 4.550499 4.944997 10.729439 4.595766 42 H 7.129336 6.249630 8.280944 14.926802 7.140277 43 H 6.715139 6.103016 7.438729 14.689734 6.986878 44 H 3.263699 3.958505 4.077601 10.951250 4.120688 45 H 2.520373 4.181392 2.755494 9.195460 3.746157 46 H 5.635924 6.957630 3.005705 9.656274 6.662362 47 H 6.638056 7.923501 3.472888 10.549276 7.743678 48 H 6.092837 6.951969 4.187344 11.338534 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481719 17 C 7.236342 4.808034 4.826088 3.916754 4.665900 18 C 6.680744 4.390957 4.277089 3.673236 4.351178 19 C 10.349753 8.951817 8.927774 8.921264 9.276824 20 C 7.383733 5.363036 5.287828 4.937675 5.488934 21 C 8.362290 6.396934 6.525166 6.143799 6.775062 22 C 9.233752 7.471598 7.589845 7.341021 7.892036 23 C 9.233190 7.660970 7.624628 7.539662 7.941800 24 C 8.356044 6.823521 6.599961 6.600224 6.884439 25 C 7.388638 5.631534 5.348163 5.240417 5.573905 26 C 3.311828 2.515273 1.525467 2.537207 2.998825 27 C 3.728500 3.582607 2.535950 3.621160 3.663566 28 C 4.389200 4.717835 3.805916 4.764108 4.653953 29 C 4.697241 5.075126 4.347948 5.118543 5.094461 30 C 4.367899 4.385601 3.844191 4.417132 4.637189 31 C 3.678109 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633789 7.634829 33 H 1.080397 2.862560 3.591016 4.876494 5.919297 34 H 4.378165 2.658184 1.930825 2.489939 3.085999 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159775 5.769109 5.885543 4.952577 5.662554 37 H 8.604612 6.548543 6.813257 6.306126 7.047894 38 H 10.066946 8.330088 8.549212 8.270338 8.869594 39 H 8.604195 7.280113 6.942033 7.076630 7.227354 40 H 6.845699 5.148820 4.635751 4.618395 4.802837 41 H 4.016005 3.827847 2.732285 3.865170 3.817037 42 H 5.527470 6.121989 5.430737 6.168617 6.057672 43 H 5.013233 5.061997 4.689608 5.088483 5.348192 44 H 2.726000 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181210 46 H 6.069622 4.220291 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512143 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540948 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612004 11.484814 7.766190 32 H 6.772556 7.962715 7.060491 8.854792 7.138073 33 H 5.741493 7.651101 7.229804 11.268226 8.081978 34 H 2.451168 4.201299 3.186768 7.100562 3.790041 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296224 9.786971 6.927985 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509481 8.771561 8.658743 13.616883 9.865588 44 H 3.391319 5.163533 5.013870 9.865009 6.126697 45 H 2.566224 3.952364 3.545707 8.111448 4.479861 46 H 2.769555 4.794072 4.199600 8.596576 5.102671 47 H 2.685485 4.465474 4.391185 9.443544 5.585742 48 H 3.436835 5.699227 5.407531 10.257516 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032092 7.931296 6.723579 27 C 8.708499 9.616674 9.375173 8.161165 7.077491 28 C 10.088628 10.998328 10.734665 9.499883 8.439010 29 C 10.842941 11.851616 11.714368 10.535081 9.393702 30 C 10.318473 11.425877 11.450525 10.366119 9.137304 31 C 8.964455 10.094440 10.178190 9.144784 7.885518 32 H 7.904217 8.342043 8.066672 7.310036 6.814885 33 H 9.087709 10.044235 10.101192 9.207085 8.159293 34 H 5.113541 6.002988 5.845742 4.732424 3.546455 35 H 6.797440 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271299 9.065228 8.692093 7.425252 6.442470 42 H 11.919788 12.917796 12.752301 11.552661 10.432634 43 H 11.041166 12.200671 12.309053 11.271462 10.010178 44 H 7.081480 8.234127 8.545224 7.775779 6.546563 45 H 5.411422 6.506040 6.802102 6.089281 4.906389 46 H 6.455908 7.444830 7.324654 6.170914 4.939779 47 H 6.780478 7.938248 8.093226 7.130921 5.817629 48 H 7.837400 8.942071 8.944591 7.837209 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628045 6.451516 7.214098 7.222858 33 H 3.154581 3.663396 4.068293 4.068386 3.605794 34 H 3.200855 3.616628 4.999225 5.880400 5.636753 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308899 8.320944 9.602676 10.028796 9.212817 37 H 8.334124 9.147342 10.513013 11.153248 10.504686 38 H 10.051030 10.637746 12.021082 12.844284 12.372090 39 H 8.156045 8.202214 9.488768 10.616715 10.588987 40 H 5.909368 6.146845 7.486509 8.491050 8.327084 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968192 4.034060 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649657 4.729936 5.436237 5.220044 47 H 4.008904 4.725185 5.635942 5.959919 5.408478 48 H 2.672602 3.194834 3.928992 4.239613 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482864 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996794 4.958490 0.000000 35 H 2.825994 7.126517 4.790437 3.490808 0.000000 36 H 7.857974 8.771435 8.579793 5.241503 5.210259 37 H 9.129039 8.364915 9.264289 5.641460 6.806732 38 H 11.025362 9.094097 10.880899 7.025231 8.932639 39 H 9.443124 7.358032 9.480504 5.016880 8.082116 40 H 7.133610 6.456022 7.577536 2.763009 5.631868 41 H 3.363282 5.287720 4.219913 3.180649 4.520110 42 H 3.383830 7.994885 4.832783 6.932984 6.050647 43 H 2.132291 8.009856 4.112019 6.554897 4.560613 44 H 2.795304 5.157570 2.687344 3.642214 2.566845 45 H 4.096929 4.596038 3.788582 2.556633 3.026864 46 H 4.243606 7.405490 6.247120 2.661312 3.059937 47 H 4.431360 8.590073 6.841757 3.892253 2.515895 48 H 3.072645 7.889574 5.747165 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821451 10.108611 7.363621 5.465910 42 H 11.090126 12.235552 13.915614 11.593430 9.509800 43 H 9.718460 11.143413 13.114939 11.547314 9.242508 44 H 6.059219 7.091791 9.038685 8.290309 6.108956 45 H 4.860853 5.513436 7.322378 6.659495 4.598432 46 H 5.801915 6.886821 8.469246 6.397733 4.060289 47 H 5.352698 6.962117 8.866996 7.550216 5.159905 48 H 6.692477 8.111261 9.929695 8.104835 5.718827 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967127 4.508141 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490949 6.390440 6.053682 4.763554 4.408175 47 H 4.893989 6.873574 5.987127 4.914533 4.827102 48 H 3.557203 5.135111 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780933527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 -0.000004 0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3002 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1399 615. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000200 -0.000000112 2 9 0.000000173 0.000000733 0.000000409 3 9 0.000000059 0.000000644 0.000000142 4 8 -0.000000103 0.000000057 -0.000000067 5 7 0.000000472 -0.000000162 0.000000520 6 7 0.000000150 -0.000000192 0.000000351 7 7 0.000000659 -0.000000152 0.000000539 8 7 -0.000000125 -0.000000055 -0.000000176 9 7 -0.000000431 -0.000001511 -0.000000660 10 6 0.000000324 -0.000000386 0.000000572 11 6 0.000000266 0.000000076 0.000000579 12 6 0.000000237 0.000000235 0.000000340 13 6 0.000000115 0.000000173 0.000000090 14 6 -0.000000009 0.000000370 -0.000000054 15 6 -0.000000171 0.000000527 -0.000000238 16 6 -0.000000088 0.000000208 -0.000000102 17 6 -0.000000134 -0.000000105 -0.000000149 18 6 -0.000000158 -0.000000222 -0.000000244 19 6 -0.000000546 -0.000001165 -0.000000735 20 6 -0.000000192 -0.000000501 -0.000000428 21 6 -0.000000209 -0.000000698 -0.000000258 22 6 -0.000000223 -0.000000944 -0.000000421 23 6 -0.000000350 -0.000001015 -0.000000488 24 6 -0.000000394 -0.000000821 -0.000000479 25 6 -0.000000294 -0.000000559 -0.000000416 26 6 0.000000096 0.000000483 0.000000188 27 6 -0.000000059 0.000000489 0.000000242 28 6 0.000000183 0.000000661 0.000000083 29 6 0.000000182 0.000000878 0.000000356 30 6 0.000000208 0.000000885 0.000000455 31 6 0.000000450 0.000000571 0.000000227 32 1 0.000000391 -0.000000530 0.000000528 33 1 0.000000499 0.000000243 0.000000631 34 1 -0.000000073 -0.000000006 -0.000000136 35 1 0.000000069 0.000000499 0.000000096 36 1 -0.000000193 -0.000000202 -0.000000211 37 1 -0.000000201 -0.000000616 -0.000000268 38 1 -0.000000297 -0.000001065 -0.000000476 39 1 -0.000000431 -0.000000869 -0.000000594 40 1 -0.000000315 -0.000000430 -0.000000408 41 1 0.000000025 0.000000284 0.000000025 42 1 0.000000253 0.000001016 0.000000364 43 1 0.000000334 0.000001041 0.000000479 44 1 0.000000357 0.000000239 0.000000465 45 1 0.000000199 -0.000000023 0.000000224 46 1 -0.000000264 0.000000405 -0.000000320 47 1 -0.000000249 0.000000612 -0.000000311 48 1 -0.000000148 0.000000698 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000043 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.14D-11 DEPred=-8.18D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.60182388D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.984733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927021 6.670894 2 9 0 -1.997761 10.815087 2.821740 3 9 0 2.359745 9.388039 -0.061911 4 8 0 1.085624 8.421248 4.461237 5 7 0 1.126768 11.192989 5.092110 6 7 0 2.133654 10.914665 5.950907 7 7 0 2.715839 12.606082 4.574912 8 7 0 -0.490482 7.381939 6.489620 9 7 0 3.766031 4.254063 11.994197 10 6 0 3.058694 11.785225 5.601536 11 6 0 1.495605 12.200613 4.282493 12 6 0 -0.102818 10.428005 5.112367 13 6 0 -0.055577 9.191733 4.175586 14 6 0 -1.349483 8.336417 4.371342 15 6 0 -1.363214 7.113830 3.443059 16 6 0 -1.475574 7.878477 5.801368 17 6 0 -2.192671 7.231317 8.033139 18 6 0 -0.873233 7.015051 7.765431 19 6 0 2.984004 4.723195 11.281803 20 6 0 0.122016 6.432876 8.683169 21 6 0 -0.114140 6.374127 10.060771 22 6 0 0.817849 5.812390 10.915235 23 6 0 2.013700 5.303861 10.399535 24 6 0 2.264834 5.364886 9.026413 25 6 0 1.323774 5.925794 8.179829 26 6 0 0.065311 9.651162 2.725979 27 6 0 1.174697 9.300938 1.960740 28 6 0 1.276529 9.742007 0.653131 29 6 0 0.310460 10.530597 0.055136 30 6 0 -0.801526 10.887475 0.807230 31 6 0 -0.900509 10.445488 2.113000 32 1 0 4.012317 11.835295 6.108039 33 1 0 0.851250 12.602824 3.514190 34 1 0 0.925569 7.985659 5.320497 35 1 0 -2.207850 8.969391 4.137414 36 1 0 -2.742828 7.006211 8.933925 37 1 0 -1.027316 6.785520 10.475285 38 1 0 0.628421 5.772813 11.981487 39 1 0 3.192711 4.971063 8.628288 40 1 0 1.513358 5.968210 7.114575 41 1 0 1.952443 8.686515 2.392895 42 1 0 0.429440 10.854602 -0.971503 43 1 0 -1.592431 11.502711 0.395389 44 1 0 -0.928571 11.082717 4.834556 45 1 0 -0.245226 10.104500 6.142782 46 1 0 -0.478086 6.499649 3.616353 47 1 0 -2.251509 6.506133 3.627334 48 1 0 -1.372645 7.422599 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650605 4.233874 4.797597 0.000000 5 N 5.476892 3.880731 5.598393 2.842928 0.000000 6 N 5.963105 5.183647 6.207712 3.087817 1.352337 7 N 7.660945 5.338474 5.655328 4.492589 2.188486 8 N 2.551573 5.245163 7.420969 2.771030 4.369512 9 N 9.342945 12.665004 13.178964 9.016402 10.136726 10 C 7.242477 5.851169 6.189481 4.063205 2.083890 11 C 6.630856 4.032008 5.247015 3.805737 1.344183 12 C 4.116100 2.997935 5.823993 2.421454 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875203 2.438242 3.848549 15 C 3.699062 3.806309 5.596183 2.956829 5.055582 16 C 1.735330 4.215987 7.167042 2.941137 4.273315 17 C 1.718774 6.327723 9.534452 4.992157 5.946694 18 C 2.540405 6.336002 8.794913 4.090502 5.348066 19 C 8.188603 11.554298 12.281299 7.987462 9.144389 20 C 3.985330 7.619291 9.498255 4.765173 6.046810 21 C 4.700655 8.699065 10.847694 6.081522 7.031989 22 C 6.073186 9.922666 11.647337 6.966486 7.934423 23 C 6.759169 10.192567 11.235751 6.770731 7.977295 24 C 6.291673 9.293674 9.939437 5.618960 7.123252 25 C 4.977410 7.977902 8.999259 4.484633 6.108696 26 C 5.271428 2.370688 3.620220 2.358993 3.017034 27 C 6.426981 3.619180 2.345856 2.652221 3.658911 28 C 7.589226 4.071283 1.345338 4.035161 4.672506 29 C 7.832708 3.614266 2.349193 4.946106 5.145506 30 C 6.919363 2.344028 3.605184 4.795350 4.708700 31 C 5.605982 1.357526 4.059273 3.681914 3.680177 32 H 8.027186 6.925433 6.840200 4.788863 3.125869 33 H 6.817623 3.434000 5.039732 4.293880 2.133864 34 H 4.129597 4.774444 5.744027 0.976566 3.221739 35 H 2.845341 2.276341 6.218723 3.354444 4.120134 36 H 2.454349 7.240267 10.612937 6.055106 6.874767 37 H 4.424471 8.703788 11.370039 6.580949 7.283161 38 H 6.770439 10.780646 12.692941 7.986075 8.780100 39 H 7.115399 9.737023 9.783817 5.805850 7.448827 40 H 4.918648 7.365366 7.994596 3.638757 5.615882 41 H 6.570625 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112952 43 H 7.354136 2.554271 4.505625 5.761816 5.435914 44 H 4.186261 2.294825 6.136803 3.358537 2.074347 45 H 3.532770 3.821732 6.767378 2.726187 2.042324 46 H 4.196421 4.643687 5.470440 2.617549 5.175022 47 H 3.436258 4.390952 6.571117 3.936943 5.960280 48 H 4.593231 3.475718 4.882342 3.362097 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433561 6.421703 0.000000 9 N 9.140549 11.220736 7.629017 0.000000 10 C 1.317434 1.358423 5.724882 9.903780 0.000000 11 C 2.200994 1.318668 5.659998 11.303667 2.087024 12 C 2.437580 3.602458 3.365357 10.022233 3.475125 13 C 3.303483 4.415653 2.969722 10.005797 4.296304 14 C 4.612444 5.899011 2.477097 10.046991 5.730592 15 C 5.741406 6.934306 3.180421 10.373495 6.784853 16 C 4.718827 6.436023 1.300248 8.886053 5.988506 17 C 6.051433 8.058592 2.302734 7.749849 7.363940 18 C 5.247939 7.370243 1.381593 6.857718 6.549584 19 C 8.214368 10.353463 6.488913 1.157220 9.063293 20 C 5.621244 7.855836 2.467293 5.384141 6.838727 21 C 6.523806 8.771584 3.729670 4.825820 7.696209 22 C 7.239414 9.484530 4.874555 3.504900 8.302503 23 C 7.161411 9.367052 5.086922 2.591465 8.131475 24 C 6.346337 8.512002 4.253892 3.506460 7.319887 25 C 5.523843 7.717482 2.875534 4.827909 6.632532 26 C 4.034185 4.378973 4.429816 11.345655 4.667269 27 C 4.409665 4.486980 5.192893 11.526328 4.793384 28 C 5.493289 5.065068 6.538872 12.842700 5.642480 29 C 6.183176 5.524660 7.208200 13.923974 6.315809 30 C 5.922283 5.433313 6.683942 13.784520 6.220340 31 C 4.914856 4.879257 5.358008 12.559793 5.444270 32 H 2.098004 2.150684 6.344540 9.601177 1.080948 33 H 3.229866 2.145189 6.157196 12.251869 3.146155 34 H 3.230475 5.010915 1.933010 8.156673 4.366453 35 H 5.091317 6.136745 3.316961 10.938493 6.148907 36 H 6.924918 8.953021 3.344976 7.700963 8.222010 37 H 6.892863 9.094204 4.065641 5.629525 8.089867 38 H 8.066738 10.291172 5.831109 3.485881 9.097202 39 H 6.604269 8.657411 4.894092 3.488858 7.457345 40 H 5.119211 7.208134 2.530726 5.641237 6.206047 41 H 4.202017 4.550492 4.944993 10.729433 4.595778 42 H 7.129356 6.249642 8.280942 14.926800 7.140300 43 H 6.715154 6.103034 7.438730 14.689737 6.986898 44 H 3.263695 3.958508 4.077611 10.951268 4.120687 45 H 2.520368 4.181391 2.755501 9.195480 3.746154 46 H 5.635929 6.957623 3.005703 9.656266 6.662363 47 H 6.638058 7.923499 3.472885 10.549266 7.743678 48 H 6.092846 6.951968 4.187342 11.338528 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386880 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895156 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976454 2.526698 1.506845 2.481720 17 C 7.236341 4.808036 4.826087 3.916754 4.665901 18 C 6.680741 4.390962 4.277090 3.673236 4.351177 19 C 10.349756 8.951830 8.927777 8.921263 9.276818 20 C 7.383731 5.363044 5.287830 4.937674 5.488931 21 C 8.362279 6.396934 6.525162 6.143798 6.775061 22 C 9.233743 7.471601 7.589842 7.341020 7.892034 23 C 9.233191 7.660982 7.624631 7.539662 7.941794 24 C 8.356055 6.823541 6.599969 6.600225 6.884431 25 C 7.388648 5.631554 5.348171 5.240418 5.573897 26 C 3.311824 2.515273 1.525467 2.537207 2.998823 27 C 3.728490 3.582607 2.535950 3.621159 3.663565 28 C 4.389193 4.717836 3.805916 4.764107 4.653951 29 C 4.697241 5.075126 4.347948 5.118542 5.094458 30 C 4.367905 4.385602 3.844191 4.417132 4.637185 31 C 3.678115 3.103678 2.557356 3.122478 3.617056 32 H 3.130481 4.461632 5.222122 6.633790 7.634833 33 H 1.080397 2.862560 3.591006 4.876491 5.919287 34 H 4.378154 2.658186 1.930825 2.489937 3.085999 35 H 4.917054 2.740300 2.164063 1.091867 2.153751 36 H 8.159776 5.769110 5.885543 4.952577 5.662555 37 H 8.604594 6.548533 6.813248 6.306123 7.047895 38 H 10.066932 8.330086 8.549208 8.270336 8.869593 39 H 8.604214 7.280139 6.942045 7.076632 7.227344 40 H 6.845718 5.148848 4.635765 4.618397 4.802827 41 H 4.015989 3.827847 2.732284 3.865170 3.817036 42 H 5.527471 6.121990 5.430737 6.168616 6.057669 43 H 5.013244 5.061997 4.689609 5.088482 5.348188 44 H 2.726004 1.089814 2.184532 2.816718 4.228149 45 H 3.299221 1.089354 2.176919 2.735599 4.181209 46 H 6.069612 4.220292 2.781828 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883316 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792678 24 C 5.541634 4.933509 3.763055 2.452703 2.418695 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869723 6.254605 5.764202 10.295909 6.771167 27 C 4.878295 7.245449 6.566105 10.540946 7.384103 28 C 6.127901 8.532493 7.914707 11.877399 8.761550 29 C 6.575930 8.988851 8.556217 12.919435 9.553523 30 C 5.869398 8.216844 7.963502 12.729700 9.095428 31 C 4.530376 6.859200 6.612006 11.484817 7.766192 32 H 6.772548 7.962695 7.060475 8.854786 7.138058 33 H 5.741494 7.651107 7.229806 11.268229 8.081979 34 H 2.451166 4.201295 3.186765 7.100563 3.790040 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742420 2.723919 4.581958 2.158009 38 H 6.859626 5.067075 4.644700 2.672083 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021672 2.686132 4.591149 2.147611 41 H 4.901216 7.149260 6.296219 9.786966 6.927980 42 H 7.639254 10.054215 9.631881 13.937843 10.623506 43 H 6.509481 8.771563 8.658745 13.616887 9.865590 44 H 3.391326 5.163542 5.013880 9.865026 6.126710 45 H 2.566223 3.952363 3.545713 8.111467 4.479872 46 H 2.769556 4.794072 4.199598 8.596568 5.102667 47 H 2.685485 4.465475 4.391183 9.443535 5.585737 48 H 3.436835 5.699228 5.407529 10.257510 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035567 9.075594 9.032093 7.931301 6.723584 27 C 8.708492 9.616668 9.375170 8.161167 7.077492 28 C 10.088621 10.998321 10.734661 9.499884 8.439011 29 C 10.842936 11.851611 11.714367 10.535083 9.393704 30 C 10.318470 11.425876 11.450526 10.366124 9.137309 31 C 8.964453 10.094439 10.178192 9.144791 7.885524 32 H 7.904182 8.342012 8.066663 7.310048 6.814895 33 H 9.087704 10.044231 10.101194 9.207093 8.159302 34 H 5.113534 6.002983 5.845742 4.732430 3.546462 35 H 6.797440 8.066001 8.394746 7.543188 6.170655 36 H 2.929046 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271289 9.065218 8.692087 7.425252 6.442470 42 H 11.919783 12.917791 12.752299 11.552662 10.432635 43 H 11.041165 12.200671 12.309056 11.271467 10.010184 44 H 7.081486 8.234135 8.545240 7.775802 6.546585 45 H 5.411423 6.506047 6.802119 6.089308 4.906415 46 H 6.455907 7.444827 7.324647 6.170903 4.939770 47 H 6.780478 7.938245 8.093217 7.130908 5.817616 48 H 7.837399 8.942069 8.944586 7.837202 6.554272 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638051 5.628067 6.451544 7.214126 7.222881 33 H 3.154566 3.663369 4.068267 4.068370 3.605790 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092299 36 H 7.308899 8.320943 9.602675 10.028797 9.212819 37 H 8.334116 9.147331 10.513003 11.153240 10.504680 38 H 10.051025 10.637737 12.021073 12.844277 12.372086 39 H 8.156053 8.202219 9.488772 10.616719 10.588995 40 H 5.909378 6.146852 7.486514 8.491056 8.327092 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034057 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319651 3.649653 4.729931 5.436232 5.220039 47 H 4.008903 4.725184 5.635940 5.959916 5.408475 48 H 2.672601 3.194834 3.928990 4.239609 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482882 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996792 4.958475 0.000000 35 H 2.825995 7.126517 4.790441 3.490807 0.000000 36 H 7.857976 8.771412 8.579802 5.241500 5.210260 37 H 9.129034 8.364865 9.264280 5.641448 6.806730 38 H 11.025359 9.094055 10.880892 7.025224 8.932638 39 H 9.443133 7.358063 9.480517 5.016892 8.082119 40 H 7.133620 6.456052 7.577550 2.763026 5.631871 41 H 3.363282 5.287740 4.219882 3.180648 4.520111 42 H 3.383830 7.994916 4.832768 6.932982 6.050649 43 H 2.132291 8.009880 4.112024 6.554897 4.560614 44 H 2.795303 5.157568 2.687351 3.642217 2.566848 45 H 4.096927 4.596034 3.788585 2.556639 3.026858 46 H 4.243602 7.405494 6.247104 2.661312 3.059937 47 H 4.431357 8.590075 6.841751 3.892252 2.515896 48 H 3.072641 7.889584 5.747152 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225209 8.821438 10.108599 7.363625 5.465917 42 H 11.090127 12.235544 13.915607 11.593433 9.509804 43 H 9.718464 11.143409 13.114937 11.547322 9.242516 44 H 6.059229 7.091789 9.038690 8.290336 6.108984 45 H 4.860853 5.513427 7.322379 6.659529 4.598467 46 H 5.801916 6.886822 8.469245 6.397720 4.060275 47 H 5.352699 6.962122 8.866996 7.550199 5.159887 48 H 6.692478 8.111262 9.929694 8.104826 5.718818 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967124 4.508139 0.000000 45 H 4.571880 7.185464 6.066506 1.770685 0.000000 46 H 3.490946 6.390434 6.053677 4.763556 4.408176 47 H 4.893988 6.873571 5.987124 4.914537 4.827101 48 H 3.557205 5.135107 4.549715 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779433656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000002 0.000004 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 0.000000221 -0.000000028 2 9 0.000000339 0.000000684 0.000000373 3 9 0.000000103 0.000000627 0.000000098 4 8 0.000000088 0.000000050 0.000000021 5 7 0.000000063 0.000000161 0.000000301 6 7 0.000000568 -0.000000506 0.000000389 7 7 0.000000318 -0.000000124 0.000000856 8 7 -0.000000147 -0.000000088 -0.000000159 9 7 -0.000000571 -0.000001376 -0.000000785 10 6 0.000000475 -0.000000317 0.000000330 11 6 0.000000628 0.000000062 0.000000629 12 6 0.000000159 -0.000000100 0.000000257 13 6 0.000000021 0.000000398 0.000000142 14 6 -0.000000014 0.000000356 0.000000008 15 6 -0.000000188 0.000000563 -0.000000172 16 6 -0.000000055 0.000000121 -0.000000073 17 6 -0.000000147 -0.000000101 -0.000000257 18 6 -0.000000180 -0.000000228 -0.000000227 19 6 -0.000000182 -0.000001428 -0.000000408 20 6 -0.000000277 -0.000000486 -0.000000253 21 6 -0.000000278 -0.000000701 -0.000000452 22 6 -0.000000400 -0.000000938 -0.000000460 23 6 -0.000000429 -0.000000946 -0.000000556 24 6 -0.000000337 -0.000000736 -0.000000622 25 6 -0.000000291 -0.000000527 -0.000000430 26 6 0.000000120 0.000000444 0.000000221 27 6 0.000000264 0.000000404 -0.000000057 28 6 -0.000000015 0.000000682 0.000000331 29 6 0.000000279 0.000000855 0.000000274 30 6 0.000000354 0.000000891 0.000000289 31 6 -0.000000040 0.000000818 0.000000401 32 1 0.000000409 -0.000000581 0.000000467 33 1 0.000000447 0.000000289 0.000000691 34 1 -0.000000061 -0.000000097 -0.000000044 35 1 0.000000002 0.000000559 0.000000063 36 1 -0.000000130 -0.000000172 -0.000000249 37 1 -0.000000183 -0.000000693 -0.000000275 38 1 -0.000000311 -0.000001125 -0.000000405 39 1 -0.000000362 -0.000000820 -0.000000575 40 1 -0.000000275 -0.000000364 -0.000000418 41 1 -0.000000021 0.000000303 0.000000004 42 1 0.000000235 0.000001027 0.000000404 43 1 0.000000328 0.000001059 0.000000508 44 1 0.000000260 0.000000267 0.000000363 45 1 0.000000199 -0.000000056 0.000000312 46 1 -0.000000248 0.000000380 -0.000000325 47 1 -0.000000266 0.000000595 -0.000000308 48 1 -0.000000146 0.000000691 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000454 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 0.000000099 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -9.09D-12 DEPred=-8.98D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.45131313D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00695 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00001 -0.00001 1.25574 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95110 0.00000 0.00000 -0.00001 -0.00001 -2.95112 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11651 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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-0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.692568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927009 6.670885 2 9 0 -1.997745 10.815106 2.821766 3 9 0 2.359730 9.388038 -0.061924 4 8 0 1.085625 8.421219 4.461225 5 7 0 1.126786 11.192973 5.092101 6 7 0 2.133711 10.914621 5.950845 7 7 0 2.715829 12.606093 4.574890 8 7 0 -0.490487 7.381932 6.489620 9 7 0 3.766029 4.254107 11.994225 10 6 0 3.058732 11.785198 5.601467 11 6 0 1.495585 12.200630 4.282507 12 6 0 -0.102796 10.427982 5.112377 13 6 0 -0.055571 9.191719 4.175585 14 6 0 -1.349483 8.336412 4.371341 15 6 0 -1.363225 7.113829 3.443054 16 6 0 -1.475577 7.878469 5.801366 17 6 0 -2.192682 7.231303 8.033131 18 6 0 -0.873241 7.015041 7.765429 19 6 0 2.984001 4.723228 11.281825 20 6 0 0.122007 6.432874 8.683173 21 6 0 -0.114174 6.374085 10.060768 22 6 0 0.817815 5.812358 10.915238 23 6 0 2.013694 5.303881 10.399551 24 6 0 2.264854 5.364946 9.026435 25 6 0 1.323792 5.925841 8.179846 26 6 0 0.065314 9.651159 2.725982 27 6 0 1.174693 9.300931 1.960733 28 6 0 1.276521 9.742011 0.653128 29 6 0 0.310457 10.530616 0.055145 30 6 0 -0.801521 10.887499 0.807249 31 6 0 -0.900501 10.445501 2.113016 32 1 0 4.012376 11.835253 6.107929 33 1 0 0.851195 12.602868 3.514247 34 1 0 0.925573 7.985633 5.320486 35 1 0 -2.207846 8.969394 4.137415 36 1 0 -2.742841 7.006198 8.933916 37 1 0 -1.027372 6.785438 10.475275 38 1 0 0.628367 5.772751 11.981485 39 1 0 3.192751 4.971163 8.628320 40 1 0 1.513396 5.968288 7.114596 41 1 0 1.952435 8.686497 2.392878 42 1 0 0.429435 10.854630 -0.971492 43 1 0 -1.592421 11.502747 0.395418 44 1 0 -0.928557 11.082694 4.834588 45 1 0 -0.245183 10.104468 6.142793 46 1 0 -0.478103 6.499638 3.616347 47 1 0 -2.251526 6.506139 3.627326 48 1 0 -1.372651 7.422600 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910693 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650612 4.233874 4.797599 0.000000 5 N 5.476909 3.880708 5.598384 2.842941 0.000000 6 N 5.963150 5.183625 6.207650 3.087799 1.352338 7 N 7.660961 5.338432 5.655327 4.492622 2.188487 8 N 2.551573 5.245156 7.420978 2.771035 4.369515 9 N 9.342947 12.664984 13.178985 9.016401 10.136705 10 C 7.242515 5.851134 6.189424 4.063207 2.083890 11 C 6.630857 4.031971 5.247046 3.805778 1.344183 12 C 4.116107 2.997932 5.823994 2.421454 1.448273 13 C 4.044526 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994220 5.875203 2.438242 3.848551 15 C 3.699055 3.806319 5.596185 2.956824 5.055584 16 C 1.735331 4.215983 7.167045 2.941141 4.273322 17 C 1.718774 6.327715 9.534457 4.992165 5.946709 18 C 2.540406 6.335993 8.794923 4.090508 5.348075 19 C 8.188605 11.554279 12.281319 7.987463 9.144371 20 C 3.985330 7.619278 9.498269 4.765178 6.046811 21 C 4.700652 8.699061 10.847719 6.081543 7.032021 22 C 6.073184 9.922659 11.647363 6.966503 7.934444 23 C 6.759170 10.192550 11.235770 6.770733 7.977282 24 C 6.291677 9.293649 9.939444 5.618944 7.123207 25 C 4.977415 7.977878 8.999263 4.484615 6.108654 26 C 5.271429 2.370688 3.620220 2.358994 3.017023 27 C 6.426982 3.619180 2.345856 2.652222 3.658904 28 C 7.589225 4.071282 1.345339 4.035162 4.672493 29 C 7.832705 3.614266 2.349193 4.946108 5.145486 30 C 6.919359 2.344028 3.605184 4.795351 4.708676 31 C 5.605979 1.357526 4.059273 3.681915 3.680156 32 H 8.027236 6.925397 6.840116 4.788855 3.125870 33 H 6.817605 3.433960 5.039821 4.293939 2.133865 34 H 4.129608 4.774443 5.744029 0.976566 3.221750 35 H 2.845341 2.276341 6.218718 3.354445 4.120133 36 H 2.454348 7.240258 10.612941 6.055114 6.874783 37 H 4.424466 8.703795 11.370072 6.580983 7.283222 38 H 6.770435 10.780643 12.692975 7.986099 8.780139 39 H 7.115404 9.736991 9.783815 5.805820 7.448757 40 H 4.918655 7.365334 7.994587 3.638714 5.615807 41 H 6.570629 4.507643 2.585363 2.258271 3.774907 42 H 8.864406 4.503506 2.589255 5.988863 6.112931 43 H 7.354130 2.554271 4.505625 5.761816 5.435888 44 H 4.186246 2.294824 6.136816 3.358537 2.074345 45 H 3.532794 3.821741 6.767374 2.726178 2.042326 46 H 4.196412 4.643698 5.470450 2.617544 5.175027 47 H 3.436248 4.390960 6.571117 3.936940 5.960282 48 H 4.593225 3.475734 4.882339 3.362089 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421722 0.000000 9 N 9.140534 11.220746 7.629017 0.000000 10 C 1.317434 1.358423 5.724903 9.903785 0.000000 11 C 2.200994 1.318668 5.660006 11.303660 2.087024 12 C 2.437582 3.602459 3.365341 10.022194 3.475126 13 C 3.303467 4.415660 2.969720 10.005787 4.296295 14 C 4.612443 5.899014 2.477097 10.046992 5.730593 15 C 5.741393 6.934313 3.180427 10.373514 6.784846 16 C 4.718848 6.436036 1.300248 8.886053 5.988526 17 C 6.051481 8.058615 2.302734 7.749852 7.363986 18 C 5.247971 7.370266 1.381593 6.857719 6.549621 19 C 8.214359 10.353476 6.488914 1.157220 9.063304 20 C 5.621266 7.855860 2.467293 5.384142 6.838760 21 C 6.523874 8.771642 3.729674 4.825820 7.696288 22 C 7.239466 9.484583 4.874558 3.504900 8.302571 23 C 7.161410 9.367068 5.086923 2.591465 8.131493 24 C 6.346286 8.511983 4.253889 3.506461 7.319856 25 C 5.523797 7.717463 2.875530 4.827910 6.632504 26 C 4.034147 4.378963 4.429817 11.345651 4.667235 27 C 4.409614 4.486982 5.192898 11.526336 4.793341 28 C 5.493232 5.065056 6.538878 12.842711 5.642424 29 C 6.183121 5.524627 7.208203 13.923979 6.315748 30 C 5.922237 5.433270 6.683942 13.784514 6.220284 31 C 4.914819 4.879223 5.358006 12.559784 5.444226 32 H 2.098004 2.150684 6.344567 9.601195 1.080948 33 H 3.229866 2.145189 6.157201 12.251861 3.146155 34 H 3.230468 5.010946 1.933017 8.156671 4.366464 35 H 5.091321 6.136736 3.316960 10.938491 6.148905 36 H 6.924972 8.953045 3.344975 7.700967 8.222062 37 H 6.892972 9.094291 4.065649 5.629524 8.089984 38 H 8.066815 10.291244 5.831114 3.485881 9.097297 39 H 6.604176 8.657361 4.894087 3.488859 7.457270 40 H 5.119114 7.208080 2.530718 5.641237 6.205970 41 H 4.201967 4.550514 4.945002 10.729449 4.595746 42 H 7.129299 6.249605 8.280946 14.926807 7.140234 43 H 6.715111 6.102981 7.438727 14.689728 6.986841 44 H 3.263703 3.958502 4.077581 10.951217 4.120690 45 H 2.520382 4.181392 2.755479 9.195423 3.746163 46 H 5.635914 6.957643 3.005710 9.656289 6.662360 47 H 6.638053 7.923505 3.472894 10.549295 7.743677 48 H 6.092822 6.951968 4.187347 11.338545 6.995822 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386895 1.551823 0.000000 14 C 4.799425 2.545197 1.563355 0.000000 15 C 5.895169 3.919047 2.562067 1.535127 0.000000 16 C 5.460385 2.976449 2.526698 1.506845 2.481719 17 C 7.236345 4.808033 4.826089 3.916753 4.665898 18 C 6.680749 4.390949 4.277089 3.673236 4.351180 19 C 10.349752 8.951794 8.927769 8.921265 9.276836 20 C 7.383738 5.363022 5.287826 4.937675 5.488940 21 C 8.362311 6.396936 6.525173 6.143802 6.775064 22 C 9.233770 7.471593 7.589849 7.341023 7.892041 23 C 9.233190 7.660949 7.624624 7.539663 7.941810 24 C 8.356028 6.823485 6.599948 6.600223 6.884453 25 C 7.388622 5.631499 5.348149 5.240416 5.573919 26 C 3.311833 2.515272 1.525466 2.537207 2.998827 27 C 3.728519 3.582608 2.535951 3.621159 3.663567 28 C 4.389213 4.717836 3.805916 4.764107 4.653954 29 C 4.697240 5.075126 4.347948 5.118543 5.094465 30 C 4.367885 4.385601 3.844190 4.417132 4.637194 31 C 3.678096 3.103676 2.557356 3.122479 3.617064 32 H 3.130480 4.461634 5.222108 6.633789 7.634821 33 H 1.080397 2.862560 3.591035 4.876499 5.919314 34 H 4.378186 2.658180 1.930825 2.489940 3.085999 35 H 4.917045 2.740304 2.164064 1.091867 2.153751 36 H 8.159778 5.769107 5.885545 4.952576 5.662552 37 H 8.604649 6.548560 6.813272 6.306131 7.047891 38 H 10.066973 8.330091 8.549221 8.270341 8.869596 39 H 8.604165 7.280066 6.942012 7.076628 7.227373 40 H 6.845665 5.148770 4.635725 4.618391 4.802857 41 H 4.016035 3.827848 2.732285 3.865170 3.817035 42 H 5.527467 6.121990 5.430737 6.168616 6.057676 43 H 5.013211 5.061996 4.689608 5.088483 5.348198 44 H 2.725992 1.089814 2.184531 2.816707 4.228143 45 H 3.299216 1.089354 2.176918 2.735607 4.181212 46 H 6.069639 4.220289 2.781830 2.168653 1.091192 47 H 6.848162 4.712034 3.512143 2.171897 1.091935 48 H 5.883327 4.245126 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606247 5.700506 0.000000 20 C 3.598171 2.533344 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716853 1.398931 22 C 5.973287 4.402617 3.771925 2.452132 2.418947 23 C 6.320350 5.196970 4.266270 1.434246 2.792679 24 C 5.541632 4.933514 3.763056 2.452704 2.418696 25 C 4.160094 3.753844 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295906 6.771167 27 C 4.878297 7.245453 6.566112 10.540954 7.384111 28 C 6.127902 8.532495 7.914712 11.877410 8.761559 29 C 6.575930 8.988850 8.556219 12.919440 9.553527 30 C 5.869396 8.216840 7.963500 12.729696 9.095425 31 C 4.530374 6.859195 6.612002 11.484808 7.766187 32 H 6.772573 7.962757 7.060524 8.854809 7.138105 33 H 5.741492 7.651092 7.229802 11.268223 8.081976 34 H 2.451173 4.201306 3.186774 7.100562 3.790045 35 H 2.120158 4.265887 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820896 2.742410 2.723920 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672084 3.401621 39 H 6.183638 5.870722 4.631880 2.673226 3.401334 40 H 3.782502 4.021682 2.686133 4.591149 2.147611 41 H 4.901220 7.149268 6.296230 9.786981 6.927993 42 H 7.639254 10.054214 9.631884 13.937850 10.623511 43 H 6.509479 8.771556 8.658740 13.616878 9.865584 44 H 3.391305 5.163516 5.013849 9.864977 6.126673 45 H 2.566226 3.952367 3.545696 8.111413 4.479839 46 H 2.769554 4.794069 4.199602 8.596590 5.102677 47 H 2.685485 4.465472 4.391190 9.443562 5.585751 48 H 3.436835 5.699226 5.407533 10.257527 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035579 9.075603 9.032091 7.931287 6.723569 27 C 8.708512 9.616687 9.375179 8.161163 7.077487 28 C 10.088640 10.998340 10.734672 9.499883 8.439008 29 C 10.842950 11.851624 11.714372 10.535078 9.393698 30 C 10.318477 11.425881 11.450523 10.366111 9.137296 31 C 8.964458 10.094441 10.178185 9.144773 7.885507 32 H 7.904284 8.342104 8.066694 7.310019 6.814871 33 H 9.087718 10.044243 10.101189 9.207072 8.159280 34 H 5.113555 6.002999 5.845742 4.732413 3.546443 35 H 6.797441 8.066002 8.394744 7.543183 6.170650 36 H 2.929036 4.246076 5.260284 5.270604 4.274727 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271316 9.065244 8.692103 7.425253 6.442469 42 H 11.919797 12.917805 12.752305 11.552659 10.432632 43 H 11.041168 12.200671 12.309049 11.271452 10.010169 44 H 7.081467 8.234110 8.545193 7.775738 6.546522 45 H 5.411419 6.506028 6.802069 6.089232 4.906341 46 H 6.455910 7.444836 7.324667 6.170932 4.939796 47 H 6.780478 7.938252 8.093241 7.130945 5.817652 48 H 7.837402 8.942075 8.944600 7.837221 6.554290 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638007 5.628007 6.451467 7.214047 7.222815 33 H 3.154608 3.663446 4.068342 4.068416 3.605800 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761196 4.036016 4.987785 5.044223 4.092295 36 H 7.308899 8.320947 9.602676 10.028795 9.212814 37 H 8.334138 9.147361 10.513031 11.153262 10.504696 38 H 10.051040 10.637763 12.021098 12.844296 12.372097 39 H 8.156030 8.202205 9.488763 10.616707 10.588975 40 H 5.909350 6.146831 7.486499 8.491040 8.327071 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735560 3.982132 4.913696 4.968200 4.034067 45 H 3.460707 4.489025 5.708185 6.127789 5.421317 46 H 3.319659 3.649662 4.729942 5.436246 5.220053 47 H 4.008905 4.725185 5.635942 5.959920 5.408481 48 H 2.672604 3.194831 3.928991 4.239616 3.854515 31 32 33 34 35 31 C 0.000000 32 H 6.482832 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996798 4.958517 0.000000 35 H 2.825992 7.126516 4.790428 3.490810 0.000000 36 H 7.857970 8.771484 8.579780 5.241511 5.210258 37 H 9.129049 8.365010 9.264309 5.641482 6.806736 38 H 11.025367 9.094179 10.880913 7.025247 8.932641 39 H 9.443108 7.357981 9.480483 5.016861 8.082112 40 H 7.133593 6.455971 7.577512 2.762979 5.631864 41 H 3.363282 5.287686 4.219971 3.180651 4.520108 42 H 3.383830 7.994829 4.832811 6.932984 6.050644 43 H 2.132291 8.009813 4.112009 6.554897 4.560610 44 H 2.795309 5.157573 2.687331 3.642208 2.566839 45 H 4.096932 4.596046 3.788575 2.556623 3.026876 46 H 4.243614 7.405482 6.247149 2.661311 3.059937 47 H 4.431363 8.590070 6.841766 3.892255 2.515894 48 H 3.072653 7.889555 5.747184 3.761489 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282198 4.950987 4.296781 0.000000 40 H 4.743704 4.291549 4.950567 2.471002 0.000000 41 H 8.225217 8.821474 10.108633 7.363615 5.465898 42 H 11.090125 12.235566 13.915627 11.593424 9.509791 43 H 9.718455 11.143419 13.114942 11.547300 9.242494 44 H 6.059203 7.091793 9.038675 8.290259 6.108905 45 H 4.860858 5.513454 7.322375 6.659433 4.598368 46 H 5.801912 6.886819 8.469249 6.397756 4.060314 47 H 5.352695 6.962109 8.866996 7.550248 5.159939 48 H 6.692475 8.111260 9.929698 8.104850 5.718843 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967136 4.508147 0.000000 45 H 4.571874 7.185465 6.066511 1.770685 0.000000 46 H 3.490952 6.390449 6.053692 4.763550 4.408172 47 H 4.893987 6.873576 5.987131 4.914527 4.827106 48 H 3.557197 5.135114 4.549730 4.420181 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302376 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783212682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000007 -0.000013 0.000018 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2390 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3314 1965. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000155 -0.000000135 2 9 0.000000116 0.000000758 0.000000430 3 9 -0.000000088 0.000000688 0.000000259 4 8 -0.000000191 0.000000166 -0.000000208 5 7 0.000000730 -0.000000374 0.000000732 6 7 -0.000000063 -0.000000299 0.000000203 7 7 0.000000596 -0.000000311 0.000000468 8 7 0.000000027 -0.000000103 -0.000000120 9 7 -0.000000356 -0.000001562 -0.000000587 10 6 0.000000342 -0.000000126 0.000000639 11 6 0.000000255 0.000000300 0.000000425 12 6 0.000000296 0.000000631 0.000000440 13 6 0.000000193 -0.000000190 0.000000162 14 6 -0.000000069 0.000000433 -0.000000139 15 6 -0.000000171 0.000000413 -0.000000329 16 6 -0.000000205 0.000000283 -0.000000101 17 6 -0.000000039 -0.000000144 -0.000000053 18 6 -0.000000248 -0.000000201 -0.000000273 19 6 -0.000000644 -0.000001101 -0.000000829 20 6 -0.000000199 -0.000000510 -0.000000458 21 6 -0.000000191 -0.000000678 -0.000000199 22 6 -0.000000374 -0.000000880 -0.000000354 23 6 -0.000000241 -0.000001065 -0.000000562 24 6 -0.000000292 -0.000000882 -0.000000460 25 6 -0.000000401 -0.000000523 -0.000000404 26 6 0.000000216 0.000000469 0.000000136 27 6 -0.000000191 0.000000530 0.000000325 28 6 0.000000434 0.000000613 -0.000000183 29 6 0.000000139 0.000000850 0.000000503 30 6 0.000000115 0.000000915 0.000000471 31 6 0.000000458 0.000000565 0.000000111 32 1 0.000000382 -0.000000572 0.000000573 33 1 0.000000517 0.000000184 0.000000677 34 1 -0.000000130 0.000000035 -0.000000091 35 1 0.000000134 0.000000473 0.000000117 36 1 -0.000000229 -0.000000199 -0.000000233 37 1 -0.000000169 -0.000000632 -0.000000290 38 1 -0.000000280 -0.000001073 -0.000000481 39 1 -0.000000446 -0.000000864 -0.000000591 40 1 -0.000000305 -0.000000448 -0.000000415 41 1 0.000000035 0.000000261 0.000000055 42 1 0.000000274 0.000001021 0.000000326 43 1 0.000000357 0.000001038 0.000000476 44 1 0.000000389 0.000000208 0.000000514 45 1 0.000000173 -0.000000060 0.000000187 46 1 -0.000000258 0.000000417 -0.000000301 47 1 -0.000000241 0.000000650 -0.000000304 48 1 -0.000000160 0.000000743 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000076 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 6.18D-11 DEPred=-6.69D-11 R=-9.24D-01 Trust test=-9.24D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.24033852D-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= 2.84207047D-03 Quartic linear search produced a step of -0.79263. Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.081441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927001 6.670883 2 9 0 -1.997761 10.815097 2.821750 3 9 0 2.359729 9.388045 -0.061923 4 8 0 1.085623 8.421240 4.461226 5 7 0 1.126778 11.192972 5.092116 6 7 0 2.133665 10.914636 5.950909 7 7 0 2.715857 12.606059 4.574926 8 7 0 -0.490483 7.381937 6.489616 9 7 0 3.766037 4.254104 11.994215 10 6 0 3.058709 11.785192 5.601542 11 6 0 1.495620 12.200600 4.282506 12 6 0 -0.102813 10.427995 5.112369 13 6 0 -0.055578 9.191729 4.175581 14 6 0 -1.349485 8.336414 4.371338 15 6 0 -1.363220 7.113831 3.443050 16 6 0 -1.475575 7.878469 5.801362 17 6 0 -2.192676 7.231298 8.033128 18 6 0 -0.873235 7.015044 7.765425 19 6 0 2.984008 4.723227 11.281816 20 6 0 0.122015 6.432878 8.683167 21 6 0 -0.114148 6.374124 10.060768 22 6 0 0.817841 5.812396 10.915237 23 6 0 2.013702 5.303882 10.399543 24 6 0 2.264844 5.364913 9.026423 25 6 0 1.323782 5.925810 8.179834 26 6 0 0.065307 9.651164 2.725976 27 6 0 1.174689 9.300939 1.960731 28 6 0 1.276517 9.742014 0.653124 29 6 0 0.310449 10.530611 0.055136 30 6 0 -0.801533 10.887490 0.807236 31 6 0 -0.900513 10.445497 2.113004 32 1 0 4.012334 11.835252 6.108042 33 1 0 0.851266 12.602821 3.514207 34 1 0 0.925570 7.985650 5.320486 35 1 0 -2.207851 8.969391 4.137412 36 1 0 -2.742834 7.006188 8.933913 37 1 0 -1.027331 6.785507 10.475277 38 1 0 0.628408 5.772816 11.981487 39 1 0 3.192728 4.971102 8.628303 40 1 0 1.513372 5.968230 7.114581 41 1 0 1.952434 8.686511 2.392881 42 1 0 0.429428 10.854620 -0.971502 43 1 0 -1.592436 11.502731 0.395401 44 1 0 -0.928562 11.082715 4.834564 45 1 0 -0.245221 10.104484 6.142782 46 1 0 -0.478092 6.499649 3.616339 47 1 0 -2.251514 6.506133 3.627327 48 1 0 -1.372655 7.422603 2.396450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476901 3.880734 5.598398 2.842923 0.000000 6 N 5.963112 5.183650 6.207716 3.087810 1.352338 7 N 7.660954 5.338480 5.655335 4.492583 2.188486 8 N 2.551573 5.245161 7.420973 2.771033 4.369499 9 N 9.342945 12.664996 13.178981 9.016405 10.136693 10 C 7.242485 5.851173 6.189486 4.063197 2.083890 11 C 6.630865 4.032014 5.247020 3.805732 1.344183 12 C 4.116109 2.997935 5.823994 2.421452 1.448272 13 C 4.044526 2.870585 4.881464 1.406267 2.498595 14 C 2.846559 2.994220 5.875202 2.438242 3.848548 15 C 3.699056 3.806314 5.596181 2.956828 5.055582 16 C 1.735330 4.215987 7.167043 2.941139 4.273313 17 C 1.718774 6.327722 9.534454 4.992162 5.946695 18 C 2.540405 6.335999 8.794917 4.090506 5.348057 19 C 8.188603 11.554290 12.281314 7.987466 9.144358 20 C 3.985330 7.619286 9.498263 4.765177 6.046792 21 C 4.700653 8.699058 10.847703 6.081529 7.031976 22 C 6.073184 9.922659 11.647348 6.966493 7.934404 23 C 6.759168 10.192560 11.235764 6.770735 7.977267 24 C 6.291674 9.293669 9.939448 5.618960 7.123218 25 C 4.977412 7.977897 8.999268 4.484633 6.108667 26 C 5.271430 2.370688 3.620220 2.358994 3.017037 27 C 6.426981 3.619180 2.345856 2.652222 3.658914 28 C 7.589226 4.071283 1.345338 4.035162 4.672511 29 C 7.832708 3.614266 2.349193 4.946107 5.145511 30 C 6.919363 2.344028 3.605184 4.795351 4.708705 31 C 5.605983 1.357526 4.059273 3.681915 3.680181 32 H 8.027193 6.925437 6.840205 4.788853 3.125870 33 H 6.817633 3.434007 5.039738 4.293878 2.133864 34 H 4.129603 4.774444 5.744027 0.976566 3.221731 35 H 2.845340 2.276342 6.218720 3.354444 4.120137 36 H 2.454349 7.240266 10.612938 6.055112 6.874770 37 H 4.424467 8.703781 11.370047 6.580958 7.283156 38 H 6.770436 10.780637 12.692954 7.986083 8.780085 39 H 7.115401 9.737018 9.783829 5.805848 7.448787 40 H 4.918651 7.365363 7.994603 3.638752 5.615848 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864409 4.503506 2.589255 5.988862 6.112957 43 H 7.354136 2.554271 4.505625 5.761816 5.435919 44 H 4.186273 2.294826 6.136803 3.358537 2.074347 45 H 3.532778 3.821730 6.767380 2.726186 2.042324 46 H 4.196417 4.643690 5.470436 2.617547 5.175018 47 H 3.436247 4.390958 6.571115 3.936942 5.960279 48 H 4.593223 3.475723 4.882341 3.362099 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433544 6.421690 0.000000 9 N 9.140507 11.220690 7.629018 0.000000 10 C 1.317434 1.358422 5.724867 9.903731 0.000000 11 C 2.200994 1.318668 5.659987 11.303630 2.087024 12 C 2.437581 3.602458 3.365348 10.022213 3.475125 13 C 3.303481 4.415652 2.969721 10.005794 4.296302 14 C 4.612440 5.899010 2.477098 10.046994 5.730589 15 C 5.741401 6.934305 3.180427 10.373512 6.784849 16 C 4.718823 6.436020 1.300248 8.886054 5.988502 17 C 6.051433 8.058593 2.302734 7.749849 7.363940 18 C 5.247927 7.370232 1.381593 6.857718 6.549572 19 C 8.214328 10.353421 6.488914 1.157220 9.063247 20 C 5.621221 7.855815 2.467294 5.384142 6.838703 21 C 6.523791 8.771568 3.729670 4.825820 7.696192 22 C 7.239392 9.484506 4.874556 3.504900 8.302478 23 C 7.161375 9.367015 5.086923 2.591465 8.131435 24 C 6.346292 8.511959 4.253893 3.506461 7.319837 25 C 5.523803 7.717446 2.875535 4.827910 6.632490 26 C 4.034186 4.378977 4.429817 11.345656 4.667271 27 C 4.409668 4.486984 5.192895 11.526337 4.793386 28 C 5.493293 5.065075 6.538875 12.842711 5.642485 29 C 6.183181 5.524669 7.208201 13.923981 6.315816 30 C 5.922288 5.433323 6.683943 13.784521 6.220346 31 C 4.914859 4.879264 5.358008 12.559792 5.444274 32 H 2.098004 2.150684 6.344523 9.601120 1.080948 33 H 3.229866 2.145189 6.157188 12.251837 3.146155 34 H 3.230462 5.010905 1.933013 8.156676 4.366440 35 H 5.091317 6.136748 3.316960 10.938493 6.148908 36 H 6.924920 8.953024 3.344976 7.700962 8.222012 37 H 6.892859 9.094198 4.065641 5.629524 8.089862 38 H 8.066721 10.291152 5.831109 3.485881 9.097183 39 H 6.604214 8.657358 4.894093 3.488859 7.457283 40 H 5.119163 7.208093 2.530728 5.641237 6.205998 41 H 4.202017 4.550494 4.944996 10.729446 4.595779 42 H 7.129362 6.249653 8.280944 14.926808 7.140308 43 H 6.715159 6.103045 7.438730 14.689736 6.986906 44 H 3.263696 3.958507 4.077605 10.951246 4.120687 45 H 2.520370 4.181392 2.755487 9.195456 3.746155 46 H 5.635921 6.957618 3.005712 9.656289 6.662355 47 H 6.638052 7.923498 3.472890 10.549283 7.743673 48 H 6.092844 6.951971 4.187348 11.338546 6.995841 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386880 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895157 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976453 2.526699 1.506845 2.481720 17 C 7.236343 4.808039 4.826090 3.916754 4.665899 18 C 6.680733 4.390956 4.277090 3.673236 4.351180 19 C 10.349722 8.951811 8.927775 8.921266 9.276833 20 C 7.383714 5.363033 5.287829 4.937676 5.488939 21 C 8.362265 6.396925 6.525162 6.143798 6.775067 22 C 9.233723 7.471589 7.589842 7.341021 7.892042 23 C 9.233161 7.660965 7.624629 7.539664 7.941808 24 C 8.356020 6.823520 6.599965 6.600228 6.884447 25 C 7.388619 5.631535 5.348168 5.240421 5.573912 26 C 3.311828 2.515274 1.525467 2.537207 2.998824 27 C 3.728494 3.582609 2.535950 3.621158 3.663563 28 C 4.389199 4.717837 3.805916 4.764107 4.653950 29 C 4.697249 5.075127 4.347948 5.118542 5.094459 30 C 4.367914 4.385603 3.844191 4.417133 4.637188 31 C 3.678121 3.103678 2.557357 3.122479 3.617060 32 H 3.130481 4.461633 5.222119 6.633785 7.634827 33 H 1.080397 2.862560 3.591007 4.876495 5.919292 34 H 4.378146 2.658183 1.930824 2.489938 3.086000 35 H 4.917058 2.740302 2.164063 1.091867 2.153751 36 H 8.159779 5.769114 5.885546 4.952576 5.662552 37 H 8.604588 6.548530 6.813250 6.306122 7.047896 38 H 10.066915 8.330076 8.549209 8.270336 8.869600 39 H 8.604171 7.280114 6.942040 7.076636 7.227364 40 H 6.845685 5.148827 4.635760 4.618401 4.802845 41 H 4.015991 3.827848 2.732284 3.865168 3.817033 42 H 5.527479 6.121991 5.430737 6.168616 6.057670 43 H 5.013252 5.061998 4.689609 5.088484 5.348192 44 H 2.726004 1.089814 2.184534 2.816722 4.228153 45 H 3.299221 1.089354 2.176917 2.735596 4.181206 46 H 6.069610 4.220290 2.781827 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245126 2.833691 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717952 3.027598 2.501117 3.716852 1.398931 22 C 5.973285 4.402619 3.771924 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434246 2.792679 24 C 5.541635 4.933510 3.763056 2.452704 2.418696 25 C 4.160097 3.753838 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295911 6.771168 27 C 4.878296 7.245451 6.566108 10.540954 7.384108 28 C 6.127901 8.532494 7.914710 11.877409 8.761556 29 C 6.575930 8.988852 8.556218 12.919441 9.553525 30 C 5.869398 8.216844 7.963503 12.729701 9.095428 31 C 4.530377 6.859200 6.612005 11.484815 7.766191 32 H 6.772542 7.962694 7.060461 8.854732 7.138032 33 H 5.741495 7.651110 7.229800 11.268200 8.081965 34 H 2.451169 4.201302 3.186770 7.100566 3.790044 35 H 2.120157 4.265887 4.331645 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597066 2.932392 37 H 4.820889 2.742417 2.723918 4.581958 2.158009 38 H 6.859625 5.067073 4.644700 2.672084 3.401621 39 H 6.183643 5.870716 4.631880 2.673226 3.401334 40 H 3.782508 4.021674 2.686133 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786978 6.927987 42 H 7.639254 10.054216 9.631883 13.937850 10.623509 43 H 6.509482 8.771562 8.658744 13.616885 9.865589 44 H 3.391329 5.163546 5.013876 9.865006 6.126700 45 H 2.566219 3.952364 3.545703 8.111444 4.479856 46 H 2.769557 4.794073 4.199606 8.596590 5.102680 47 H 2.685483 4.465469 4.391184 9.443551 5.585744 48 H 3.436835 5.699225 5.407533 10.257527 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035568 9.075596 9.032094 7.931301 6.723585 27 C 8.708498 9.616675 9.375177 8.161173 7.077497 28 C 10.088627 10.998329 10.734670 9.499891 8.439017 29 C 10.842939 11.851615 11.714372 10.535088 9.393708 30 C 10.318469 11.425875 11.450527 10.366125 9.137310 31 C 8.964451 10.094437 10.178191 9.144789 7.885524 32 H 7.904164 8.341984 8.066616 7.309990 6.814847 33 H 9.087691 10.044213 10.101169 9.207064 8.159278 34 H 5.113541 6.002989 5.845745 4.732430 3.546462 35 H 6.797436 8.065999 8.394745 7.543188 6.170656 36 H 2.929044 4.246080 5.260281 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271299 9.065230 8.692098 7.425261 6.442477 42 H 11.919786 12.917796 12.752305 11.552668 10.432641 43 H 11.041162 12.200668 12.309055 11.271467 10.010184 44 H 7.081476 8.234122 8.545222 7.775782 6.546568 45 H 5.411411 6.506031 6.802097 6.089281 4.906391 46 H 6.455918 7.444842 7.324667 6.170926 4.939791 47 H 6.780481 7.938252 8.093231 7.130927 5.817632 48 H 7.837404 8.942078 8.944601 7.837220 6.554288 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638052 5.628068 6.451548 7.214133 7.222888 33 H 3.154571 3.663374 4.068274 4.068379 3.605800 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044227 4.092299 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334118 9.147338 10.513008 11.153242 10.504678 38 H 10.051027 10.637745 12.021081 12.844281 12.372086 39 H 8.156053 8.202224 9.488780 10.616725 10.588997 40 H 5.909378 6.146855 7.486520 8.491060 8.327095 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982123 4.913684 4.968188 4.034057 45 H 3.460707 4.489029 5.708189 6.127789 5.421313 46 H 3.319650 3.649651 4.729929 5.436232 5.220040 47 H 4.008904 4.725183 5.635940 5.959918 5.408479 48 H 2.672603 3.194833 3.928991 4.239612 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482886 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996778 4.958470 0.000000 35 H 2.825995 7.126517 4.790448 3.490808 0.000000 36 H 7.857976 8.771414 8.579805 5.241506 5.210258 37 H 9.129032 8.364860 9.264273 5.641458 6.806725 38 H 11.025357 9.094033 10.880876 7.025232 8.932635 39 H 9.443132 7.357990 9.480483 5.016888 8.082120 40 H 7.133620 6.455996 7.577524 2.763019 5.631874 41 H 3.363282 5.287739 4.219884 3.180648 4.520109 42 H 3.383830 7.994923 4.832778 6.932983 6.050648 43 H 2.132291 8.009887 4.112035 6.554897 4.560614 44 H 2.795303 5.157568 2.687350 3.642216 2.566853 45 H 4.096927 4.596035 3.788585 2.556635 3.026857 46 H 4.243604 7.405482 6.247106 2.661312 3.059937 47 H 4.431362 8.590067 6.841757 3.892252 2.515897 48 H 3.072645 7.889581 5.747161 3.761495 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743692 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821448 10.108612 7.363633 5.465920 42 H 11.090127 12.235546 13.915612 11.593441 9.509810 43 H 9.718462 11.143404 13.114933 11.547322 9.242518 44 H 6.059234 7.091784 9.038677 8.290313 6.108967 45 H 4.860855 5.513422 7.322366 6.659499 4.598439 46 H 5.801916 6.886829 8.469258 6.397746 4.060300 47 H 5.352691 6.962119 8.867000 7.550222 5.159908 48 H 6.692474 8.111263 9.929702 8.104848 5.718838 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967123 4.508138 0.000000 45 H 4.571881 7.185464 6.066505 1.770685 0.000000 46 H 3.490941 6.390434 6.053680 4.763558 4.408173 47 H 4.893984 6.873574 5.987130 4.914542 4.827097 48 H 3.557203 5.135109 4.549720 4.420185 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781706523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000018 0.000007 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2411 1732. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000155 -0.000000101 2 9 0.000000332 0.000000686 0.000000361 3 9 0.000000104 0.000000638 0.000000097 4 8 -0.000000109 -0.000000158 0.000000009 5 7 0.000000366 0.000000106 0.000000282 6 7 0.000000389 -0.000000386 0.000000330 7 7 0.000000459 -0.000000132 0.000000481 8 7 -0.000000216 -0.000000070 -0.000000231 9 7 -0.000000505 -0.000001484 -0.000000740 10 6 0.000000313 -0.000000461 0.000000566 11 6 0.000000324 0.000000174 0.000000808 12 6 0.000000262 -0.000000030 0.000000363 13 6 0.000000071 0.000000348 0.000000127 14 6 -0.000000088 0.000000330 -0.000000066 15 6 -0.000000183 0.000000583 -0.000000180 16 6 0.000000044 0.000000184 -0.000000102 17 6 -0.000000195 0.000000047 -0.000000127 18 6 -0.000000117 -0.000000295 -0.000000309 19 6 -0.000000429 -0.000001236 -0.000000610 20 6 -0.000000225 -0.000000481 -0.000000285 21 6 -0.000000296 -0.000000798 -0.000000380 22 6 -0.000000223 -0.000000951 -0.000000459 23 6 -0.000000385 -0.000000997 -0.000000541 24 6 -0.000000395 -0.000000816 -0.000000487 25 6 -0.000000215 -0.000000442 -0.000000394 26 6 0.000000180 0.000000493 0.000000214 27 6 0.000000105 0.000000455 0.000000106 28 6 0.000000090 0.000000639 0.000000287 29 6 0.000000188 0.000000904 0.000000280 30 6 0.000000286 0.000000864 0.000000385 31 6 0.000000166 0.000000687 0.000000399 32 1 0.000000420 -0.000000514 0.000000524 33 1 0.000000493 0.000000251 0.000000675 34 1 -0.000000023 0.000000025 -0.000000090 35 1 0.000000042 0.000000546 0.000000040 36 1 -0.000000153 -0.000000203 -0.000000210 37 1 -0.000000181 -0.000000640 -0.000000263 38 1 -0.000000295 -0.000001093 -0.000000444 39 1 -0.000000417 -0.000000860 -0.000000585 40 1 -0.000000310 -0.000000410 -0.000000434 41 1 0.000000000 0.000000318 0.000000016 42 1 0.000000235 0.000001020 0.000000374 43 1 0.000000320 0.000001044 0.000000489 44 1 0.000000253 0.000000168 0.000000332 45 1 0.000000242 0.000000116 0.000000307 46 1 -0.000000264 0.000000384 -0.000000312 47 1 -0.000000265 0.000000599 -0.000000329 48 1 -0.000000129 0.000000693 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000044 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -3.14D-11 DEPred=-1.08D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.01187295D-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= 2.84207049D-03 Quartic linear search produced a step of -0.23209. Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 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A2 1.86514 0.00000 -0.00000 0.00000 -0.00000 1.86514 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 -0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 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0.00000 0.00245 D83 0.00765 0.00000 -0.00000 0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D85 0.00655 -0.00000 -0.00000 -0.00000 -0.00000 0.00654 D86 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D87 -3.11724 -0.00000 -0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 0.00000 -0.00000 0.00000 0.00000 0.01527 D89 3.13929 0.00000 -0.00000 0.00000 0.00000 3.13929 D90 0.00095 0.00000 -0.00000 0.00000 0.00000 0.00096 D91 0.00674 0.00000 -0.00000 0.00000 0.00000 0.00674 D92 -3.13159 -0.00000 -0.00000 -0.00000 -0.00000 -3.13159 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 0.00000 -0.00000 0.00000 -0.00405 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D99 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 -0.00000 0.00000 -3.13828 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 0.00000 -0.00000 0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.584714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927008 6.670888 2 9 0 -1.997756 10.815097 2.821750 3 9 0 2.359733 9.388035 -0.061920 4 8 0 1.085625 8.421240 4.461231 5 7 0 1.126777 11.192983 5.092108 6 7 0 2.133675 10.914650 5.950889 7 7 0 2.715841 12.606083 4.574905 8 7 0 -0.490481 7.381941 6.489621 9 7 0 3.766027 4.254078 11.994212 10 6 0 3.058710 11.785214 5.601515 11 6 0 1.495603 12.200617 4.282498 12 6 0 -0.102809 10.427999 5.112370 13 6 0 -0.055574 9.191730 4.175585 14 6 0 -1.349482 8.336417 4.371342 15 6 0 -1.363218 7.113833 3.443056 16 6 0 -1.475573 7.878474 5.801367 17 6 0 -2.192676 7.231303 8.033132 18 6 0 -0.873235 7.015047 7.765430 19 6 0 2.984001 4.723208 11.281814 20 6 0 0.122014 6.432876 8.683171 21 6 0 -0.114153 6.374112 10.060770 22 6 0 0.817835 5.812378 10.915237 23 6 0 2.013697 5.303869 10.399543 24 6 0 2.264843 5.364910 9.026424 25 6 0 1.323783 5.925813 8.179837 26 6 0 0.065311 9.651163 2.725979 27 6 0 1.174693 9.300936 1.960735 28 6 0 1.276521 9.742006 0.653127 29 6 0 0.310454 10.530602 0.055137 30 6 0 -0.801528 10.887484 0.807236 31 6 0 -0.900508 10.445494 2.113006 32 1 0 4.012340 11.835278 6.108005 33 1 0 0.851237 12.602837 3.514209 34 1 0 0.925572 7.985652 5.320491 35 1 0 -2.207848 8.969395 4.137415 36 1 0 -2.742834 7.006193 8.933917 37 1 0 -1.027337 6.785490 10.475280 38 1 0 0.628398 5.772790 11.981487 39 1 0 3.192728 4.971103 8.628304 40 1 0 1.513375 5.968241 7.114585 41 1 0 1.952438 8.686508 2.392886 42 1 0 0.429432 10.854609 -0.971502 43 1 0 -1.592431 11.502724 0.395399 44 1 0 -0.928563 11.082712 4.834568 45 1 0 -0.245210 10.104490 6.142786 46 1 0 -0.478090 6.499650 3.616346 47 1 0 -2.251513 6.506136 3.627333 48 1 0 -1.372652 7.422603 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476905 3.880725 5.598395 2.842931 0.000000 6 N 5.963126 5.183641 6.207699 3.087812 1.352338 7 N 7.660957 5.338462 5.655333 4.492598 2.188486 8 N 2.551573 5.245161 7.420972 2.771032 4.369509 9 N 9.342945 12.665000 13.178979 9.016407 10.136720 10 C 7.242496 5.851159 6.189470 4.063205 2.083890 11 C 6.630864 4.031998 5.247029 3.805748 1.344183 12 C 4.116109 2.997934 5.823995 2.421453 1.448273 13 C 4.044526 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875201 2.438242 3.848550 15 C 3.699055 3.806313 5.596179 2.956827 5.055583 16 C 1.735330 4.215987 7.167042 2.941139 4.273318 17 C 1.718774 6.327722 9.534453 4.992162 5.946705 18 C 2.540405 6.336000 8.794916 4.090506 5.348070 19 C 8.188603 11.554293 12.281312 7.987467 9.144383 20 C 3.985330 7.619287 9.498261 4.765177 6.046809 21 C 4.700653 8.699064 10.847705 6.081532 7.032000 22 C 6.073184 9.922665 11.647350 6.966496 7.934431 23 C 6.759169 10.192562 11.235763 6.770736 7.977290 24 C 6.291674 9.293668 9.939443 5.618958 7.123235 25 C 4.977412 7.977895 8.999263 4.484630 6.108679 26 C 5.271429 2.370688 3.620220 2.358993 3.017033 27 C 6.426981 3.619180 2.345856 2.652221 3.658912 28 C 7.589225 4.071283 1.345338 4.035161 4.672506 29 C 7.832707 3.614266 2.349193 4.946106 5.145504 30 C 6.919362 2.344028 3.605184 4.795350 4.708696 31 C 5.605982 1.357526 4.059273 3.681915 3.680173 32 H 8.027209 6.925423 6.840181 4.788860 3.125869 33 H 6.817625 3.433988 5.039763 4.293896 2.133864 34 H 4.129603 4.774443 5.744027 0.976566 3.221741 35 H 2.845341 2.276341 6.218719 3.354444 4.120134 36 H 2.454349 7.240267 10.612937 6.055112 6.874780 37 H 4.424469 8.703790 11.370052 6.580963 7.283183 38 H 6.770437 10.780645 12.692957 7.986087 8.780115 39 H 7.115400 9.737014 9.783821 5.805844 7.448801 40 H 4.918650 7.365357 7.994594 3.638744 5.615853 41 H 6.570625 4.507643 2.585363 2.258270 3.774908 42 H 8.864408 4.503506 2.589255 5.988862 6.112950 43 H 7.354135 2.554271 4.505625 5.761816 5.435909 44 H 4.186265 2.294826 6.136809 3.358537 2.074346 45 H 3.532785 3.821735 6.767378 2.726183 2.042325 46 H 4.196416 4.643689 5.470434 2.617546 5.175021 47 H 3.436246 4.390957 6.571113 3.936941 5.960281 48 H 4.593223 3.475722 4.882339 3.362097 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433561 6.421705 0.000000 9 N 9.140544 11.220739 7.629018 0.000000 10 C 1.317434 1.358423 5.724885 9.903781 0.000000 11 C 2.200994 1.318668 5.659997 11.303665 2.087024 12 C 2.437581 3.602458 3.365350 10.022222 3.475125 13 C 3.303479 4.415654 2.969721 10.005797 4.296301 14 C 4.612444 5.899011 2.477097 10.046993 5.730592 15 C 5.741402 6.934307 3.180425 10.373505 6.784851 16 C 4.718834 6.436027 1.300248 8.886054 5.988512 17 C 6.051454 8.058605 2.302734 7.749849 7.363961 18 C 5.247949 7.370251 1.381593 6.857718 6.549596 19 C 8.214364 10.353466 6.488914 1.157220 9.063295 20 C 5.621250 7.855843 2.467294 5.384142 6.838736 21 C 6.523829 8.771604 3.729671 4.825820 7.696235 22 C 7.239432 9.484548 4.874556 3.504900 8.302526 23 C 7.161409 9.367056 5.086923 2.591465 8.131479 24 C 6.346317 8.511991 4.253892 3.506461 7.319872 25 C 5.523824 7.717471 2.875534 4.827910 6.632518 26 C 4.034175 4.378971 4.429816 11.345658 4.667260 27 C 4.409654 4.486983 5.192894 11.526337 4.793374 28 C 5.493277 5.065069 6.538874 12.842710 5.642468 29 C 6.183164 5.524655 7.208200 13.923981 6.315796 30 C 5.922273 5.433304 6.683942 13.784522 6.220327 31 C 4.914847 4.879249 5.358007 12.559794 5.444259 32 H 2.098004 2.150684 6.344544 9.601182 1.080948 33 H 3.229866 2.145189 6.157195 12.251867 3.146155 34 H 3.230471 5.010922 1.933013 8.156677 4.366454 35 H 5.091319 6.136742 3.316960 10.938494 6.148907 36 H 6.924943 8.953038 3.344976 7.700962 8.222035 37 H 6.892901 9.094235 4.065643 5.629524 8.089908 38 H 8.066765 10.291198 5.831111 3.485881 9.097236 39 H 6.604233 8.657389 4.894092 3.488859 7.457314 40 H 5.119173 7.208110 2.530725 5.641237 6.206015 41 H 4.202005 4.550501 4.944996 10.729445 4.595772 42 H 7.129344 6.249637 8.280943 14.926809 7.140286 43 H 6.715144 6.103022 7.438729 14.689738 6.986885 44 H 3.263697 3.958505 4.077600 10.951252 4.120687 45 H 2.520373 4.181392 2.755490 9.195462 3.746157 46 H 5.635923 6.957625 3.005711 9.656281 6.662360 47 H 6.638056 7.923500 3.472889 10.549275 7.743677 48 H 6.092841 6.951969 4.187347 11.338540 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976453 2.526699 1.506845 2.481719 17 C 7.236348 4.808041 4.826090 3.916754 4.665897 18 C 6.680744 4.390959 4.277091 3.673236 4.351178 19 C 10.349754 8.951820 8.927777 8.921266 9.276828 20 C 7.383733 5.363037 5.287830 4.937675 5.488936 21 C 8.362291 6.396936 6.525167 6.143799 6.775063 22 C 9.233753 7.471600 7.589847 7.341022 7.892038 23 C 9.233190 7.660972 7.624631 7.539664 7.941803 24 C 8.356043 6.823522 6.599964 6.600226 6.884443 25 C 7.388636 5.631535 5.348166 5.240419 5.573909 26 C 3.311828 2.515274 1.525467 2.537206 2.998823 27 C 3.728501 3.582609 2.535950 3.621158 3.663562 28 C 4.389203 4.717838 3.805916 4.764106 4.653948 29 C 4.697245 5.075128 4.347947 5.118541 5.094457 30 C 4.367903 4.385603 3.844190 4.417131 4.637185 31 C 3.678111 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222118 6.633789 7.634829 33 H 1.080397 2.862560 3.591014 4.876493 5.919295 34 H 4.378161 2.658183 1.930824 2.489938 3.086000 35 H 4.917052 2.740301 2.164063 1.091867 2.153751 36 H 8.159785 5.769117 5.885547 4.952576 5.662550 37 H 8.604614 6.548544 6.813257 6.306125 7.047893 38 H 10.066948 8.330090 8.549215 8.270338 8.869596 39 H 8.604193 7.280114 6.942036 7.076633 7.227359 40 H 6.845696 5.148821 4.635753 4.618397 4.802842 41 H 4.016005 3.827848 2.732284 3.865168 3.817032 42 H 5.527475 6.121992 5.430737 6.168615 6.057667 43 H 5.013237 5.061998 4.689608 5.088482 5.348189 44 H 2.726000 1.089814 2.184533 2.816716 4.228148 45 H 3.299220 1.089354 2.176918 2.735601 4.181209 46 H 6.069617 4.220290 2.781827 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245126 2.833691 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933510 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254606 5.764203 10.295912 6.771168 27 C 4.878295 7.245451 6.566108 10.540954 7.384107 28 C 6.127900 8.532493 7.914709 11.877408 8.761555 29 C 6.575929 8.988851 8.556218 12.919442 9.553525 30 C 5.869397 8.216844 7.963502 12.729702 9.095428 31 C 4.530376 6.859200 6.612005 11.484817 7.766191 32 H 6.772556 7.962720 7.060490 8.854792 7.138071 33 H 5.741494 7.651108 7.229806 11.268227 8.081978 34 H 2.451169 4.201301 3.186770 7.100567 3.790044 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183641 5.870716 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901216 7.149263 6.296223 9.786977 6.927986 42 H 7.639253 10.054215 9.631882 13.937850 10.623509 43 H 6.509480 8.771562 8.658744 13.616887 9.865589 44 H 3.391322 5.163540 5.013872 9.865011 6.126698 45 H 2.566224 3.952371 3.545708 8.111449 4.479861 46 H 2.769557 4.794071 4.199603 8.596582 5.102675 47 H 2.685483 4.465467 4.391182 9.443544 5.585740 48 H 3.436834 5.699224 5.407531 10.257522 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075599 9.032095 7.931299 6.723581 27 C 8.708501 9.616678 9.375177 8.161169 7.077493 28 C 10.088629 10.998331 10.734669 9.499887 8.439013 29 C 10.842942 11.851618 11.714372 10.535085 9.393704 30 C 10.318474 11.425879 11.450528 10.366123 9.137306 31 C 8.964456 10.094441 10.178192 9.144787 7.885520 32 H 7.904216 8.342042 8.066671 7.310033 6.814881 33 H 9.087710 10.044236 10.101192 9.207084 8.159292 34 H 5.113544 6.002992 5.845746 4.732428 3.546458 35 H 6.797439 8.066001 8.394746 7.543187 6.170654 36 H 2.929043 4.246079 5.260281 5.270597 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271301 9.065231 8.692097 7.425257 6.442472 42 H 11.919789 12.917799 12.752305 11.552664 10.432636 43 H 11.041167 12.200673 12.309056 11.271465 10.010181 44 H 7.081481 8.234128 8.545225 7.775780 6.546564 45 H 5.411422 6.506041 6.802102 6.089281 4.906389 46 H 6.455913 7.444836 7.324661 6.170920 4.939786 47 H 6.780475 7.938245 8.093225 7.130922 5.817629 48 H 7.837401 8.942074 8.944596 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638040 5.628053 6.451526 7.214108 7.222865 33 H 3.154579 3.663394 4.068293 4.068388 3.605797 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308901 8.320945 9.602676 10.028796 9.212819 37 H 8.334124 9.147343 10.513014 11.153248 10.504686 38 H 10.051033 10.637749 12.021085 12.844286 12.372092 39 H 8.156049 8.202218 9.488773 10.616719 10.588992 40 H 5.909371 6.146847 7.486511 8.491052 8.327087 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913690 4.968194 4.034062 45 H 3.460707 4.489028 5.708189 6.127789 5.421315 46 H 3.319649 3.649649 4.729927 5.436229 5.220038 47 H 4.008903 4.725182 5.635937 5.959915 5.408476 48 H 2.672602 3.194832 3.928988 4.239608 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482869 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996792 4.958486 0.000000 35 H 2.825994 7.126517 4.790438 3.490808 0.000000 36 H 7.857976 8.771443 8.579803 5.241506 5.210259 37 H 9.129039 8.364915 9.264291 5.641462 6.806730 38 H 11.025363 9.094098 10.880901 7.025235 8.932638 39 H 9.443127 7.358028 9.480502 5.016884 8.082118 40 H 7.133613 6.456017 7.577533 2.763012 5.631870 41 H 3.363282 5.287727 4.219910 3.180648 4.520108 42 H 3.383830 7.994896 4.832786 6.932983 6.050646 43 H 2.132291 8.009863 4.112023 6.554897 4.560612 44 H 2.795306 5.157569 2.687344 3.642214 2.566847 45 H 4.096929 4.596038 3.788582 2.556632 3.026863 46 H 4.243602 7.405488 6.247114 2.661312 3.059937 47 H 4.431360 8.590072 6.841756 3.892252 2.515897 48 H 3.072643 7.889577 5.747163 3.761495 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821453 10.108615 7.363626 5.465912 42 H 11.090126 12.235552 13.915617 11.593434 9.509802 43 H 9.718462 11.143412 13.114940 11.547318 9.242510 44 H 6.059228 7.091792 9.038686 8.290310 6.108957 45 H 4.860862 5.513437 7.322379 6.659495 4.598431 46 H 5.801914 6.886825 8.469251 6.397740 4.060296 47 H 5.352689 6.962113 8.866993 7.550218 5.159907 48 H 6.692472 8.111261 9.929698 8.104842 5.718834 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508143 0.000000 45 H 4.571879 7.185465 6.066508 1.770685 0.000000 46 H 3.490941 6.390431 6.053677 4.763555 4.408174 47 H 4.893984 6.873570 5.987127 4.914536 4.827101 48 H 3.557202 5.135106 4.549717 4.420182 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777716133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000012 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3042 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1284 223. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000000194 -0.000000087 2 9 0.000000265 0.000000713 0.000000387 3 9 0.000000071 0.000000654 0.000000130 4 8 -0.000000046 0.000000041 0.000000037 5 7 0.000000324 -0.000000019 0.000000406 6 7 0.000000223 -0.000000229 0.000000307 7 7 0.000000492 -0.000000113 0.000000584 8 7 -0.000000152 -0.000000127 -0.000000196 9 7 -0.000000402 -0.000001443 -0.000000638 10 6 0.000000430 -0.000000420 0.000000638 11 6 0.000000408 -0.000000038 0.000000564 12 6 0.000000280 0.000000103 0.000000358 13 6 0.000000113 0.000000255 0.000000110 14 6 -0.000000082 0.000000458 -0.000000039 15 6 -0.000000185 0.000000503 -0.000000209 16 6 -0.000000080 0.000000143 -0.000000098 17 6 -0.000000134 -0.000000077 -0.000000185 18 6 -0.000000169 -0.000000236 -0.000000250 19 6 -0.000000620 -0.000001196 -0.000000805 20 6 -0.000000256 -0.000000493 -0.000000311 21 6 -0.000000250 -0.000000726 -0.000000322 22 6 -0.000000197 -0.000000943 -0.000000462 23 6 -0.000000286 -0.000001016 -0.000000478 24 6 -0.000000369 -0.000000838 -0.000000414 25 6 -0.000000264 -0.000000561 -0.000000432 26 6 0.000000158 0.000000495 0.000000172 27 6 0.000000063 0.000000470 0.000000121 28 6 0.000000136 0.000000649 0.000000192 29 6 0.000000212 0.000000884 0.000000323 30 6 0.000000248 0.000000894 0.000000386 31 6 0.000000222 0.000000679 0.000000320 32 1 0.000000419 -0.000000534 0.000000523 33 1 0.000000510 0.000000227 0.000000623 34 1 -0.000000044 -0.000000030 -0.000000073 35 1 0.000000043 0.000000501 0.000000090 36 1 -0.000000154 -0.000000167 -0.000000222 37 1 -0.000000178 -0.000000622 -0.000000276 38 1 -0.000000287 -0.000001041 -0.000000457 39 1 -0.000000435 -0.000000857 -0.000000596 40 1 -0.000000317 -0.000000434 -0.000000428 41 1 -0.000000002 0.000000302 0.000000008 42 1 0.000000252 0.000001033 0.000000374 43 1 0.000000337 0.000001054 0.000000490 44 1 0.000000258 0.000000201 0.000000360 45 1 0.000000195 0.000000006 0.000000269 46 1 -0.000000265 0.000000389 -0.000000313 47 1 -0.000000260 0.000000614 -0.000000321 48 1 -0.000000143 0.000000701 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000066 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -4.68D-11 DEPred=-1.58D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.65572322D-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= 2.84207049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 -0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85314 0.00000 0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 -0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 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-3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 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 0.000017 0.000004 NO Predicted change in Energy=-1.098149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927008 6.670888 2 9 0 -1.997762 10.815092 2.821745 3 9 0 2.359741 9.388047 -0.061913 4 8 0 1.085619 8.421239 4.461232 5 7 0 1.126773 11.192974 5.092116 6 7 0 2.133655 10.914644 5.950916 7 7 0 2.715854 12.606058 4.574924 8 7 0 -0.490487 7.381934 6.489615 9 7 0 3.766046 4.254104 11.994203 10 6 0 3.058701 11.785199 5.601549 11 6 0 1.495619 12.200597 4.282501 12 6 0 -0.102818 10.427997 5.112368 13 6 0 -0.055581 9.191728 4.175583 14 6 0 -1.349489 8.336414 4.371338 15 6 0 -1.363224 7.113830 3.443051 16 6 0 -1.475579 7.878470 5.801363 17 6 0 -2.192677 7.231305 8.033132 18 6 0 -0.873237 7.015044 7.765426 19 6 0 2.984015 4.723226 11.281806 20 6 0 0.122015 6.432876 8.683166 21 6 0 -0.114142 6.374130 10.060768 22 6 0 0.817851 5.812402 10.915234 23 6 0 2.013706 5.303880 10.399536 24 6 0 2.264840 5.364902 9.026414 25 6 0 1.323776 5.925800 8.179828 26 6 0 0.065308 9.651161 2.725978 27 6 0 1.174693 9.300939 1.960737 28 6 0 1.276526 9.742014 0.653130 29 6 0 0.310459 10.530610 0.055139 30 6 0 -0.801526 10.887487 0.807235 31 6 0 -0.900511 10.445493 2.113003 32 1 0 4.012322 11.835263 6.108054 33 1 0 0.851268 12.602811 3.514195 34 1 0 0.925565 7.985651 5.320491 35 1 0 -2.207854 8.969391 4.137412 36 1 0 -2.742833 7.006198 8.933919 37 1 0 -1.027320 6.785519 10.475280 38 1 0 0.628423 5.772828 11.981486 39 1 0 3.192720 4.971085 8.628290 40 1 0 1.513360 5.968215 7.114574 41 1 0 1.952437 8.686512 2.392890 42 1 0 0.429441 10.854620 -0.971498 43 1 0 -1.592429 11.502727 0.395397 44 1 0 -0.928567 11.082714 4.834558 45 1 0 -0.245229 10.104490 6.142782 46 1 0 -0.478097 6.499647 3.616342 47 1 0 -2.251519 6.506134 3.627325 48 1 0 -1.372655 7.422602 2.396451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650606 4.233874 4.797598 0.000000 5 N 5.476897 3.880734 5.598391 2.842925 0.000000 6 N 5.963105 5.183650 6.207715 3.087815 1.352337 7 N 7.660950 5.338480 5.655322 4.492583 2.188486 8 N 2.551573 5.245162 7.420971 2.771029 4.369503 9 N 9.342946 12.664993 13.178960 9.016394 10.136690 10 C 7.242478 5.851174 6.189482 4.063200 2.083890 11 C 6.630862 4.032014 5.247006 3.805731 1.344183 12 C 4.116106 2.997934 5.823991 2.421453 1.448272 13 C 4.044524 2.870585 4.881464 1.406266 2.498595 14 C 2.846559 2.994219 5.875205 2.438242 3.848549 15 C 3.699059 3.806310 5.596186 2.956830 5.055582 16 C 1.735330 4.215988 7.167044 2.941137 4.273313 17 C 1.718774 6.327723 9.534453 4.992158 5.946692 18 C 2.540405 6.336001 8.794914 4.090501 5.348058 19 C 8.188604 11.554288 12.281296 7.987455 9.144356 20 C 3.985330 7.619287 9.498255 4.765170 6.046794 21 C 4.700655 8.699059 10.847693 6.081520 7.031972 22 C 6.073185 9.922658 11.647335 6.966482 7.934399 23 C 6.759169 10.192558 11.235749 6.770725 7.977267 24 C 6.291674 9.293668 9.939435 5.618954 7.123224 25 C 4.977411 7.977897 8.999259 4.484628 6.108674 26 C 5.271430 2.370688 3.620220 2.358993 3.017035 27 C 6.426982 3.619180 2.345856 2.652222 3.658910 28 C 7.589228 4.071283 1.345338 4.035161 4.672505 29 C 7.832711 3.614266 2.349193 4.946106 5.145505 30 C 6.919366 2.344028 3.605184 4.795350 4.708701 31 C 5.605984 1.357526 4.059273 3.681915 3.680179 32 H 8.027185 6.925438 6.840203 4.788859 3.125869 33 H 6.817633 3.434007 5.039717 4.293873 2.133864 34 H 4.129598 4.774443 5.744028 0.976566 3.221733 35 H 2.845342 2.276342 6.218724 3.354444 4.120136 36 H 2.454349 7.240268 10.612938 6.055106 6.874765 37 H 4.424470 8.703782 11.370039 6.580948 7.283148 38 H 6.770439 10.780637 12.692939 7.986071 8.780077 39 H 7.115400 9.737016 9.783815 5.805843 7.448796 40 H 4.918648 7.365363 7.994596 3.638752 5.615861 41 H 6.570626 4.507643 2.585363 2.258270 3.774903 42 H 8.864413 4.503506 2.589255 5.988862 6.112951 43 H 7.354140 2.554271 4.505625 5.761816 5.435915 44 H 4.186271 2.294824 6.136798 3.358536 2.074347 45 H 3.532774 3.821730 6.767378 2.726188 2.042324 46 H 4.196418 4.643687 5.470442 2.617549 5.175020 47 H 3.436253 4.390953 6.571121 3.936943 5.960280 48 H 4.593227 3.475718 4.882347 3.362099 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433548 6.421692 0.000000 9 N 9.140504 11.220684 7.629016 0.000000 10 C 1.317434 1.358423 5.724869 9.903724 0.000000 11 C 2.200994 1.318668 5.659989 11.303625 2.087024 12 C 2.437580 3.602458 3.365352 10.022211 3.475125 13 C 3.303483 4.415651 2.969720 10.005787 4.296303 14 C 4.612442 5.899010 2.477097 10.046990 5.730591 15 C 5.741405 6.934304 3.180425 10.373507 6.784852 16 C 4.718823 6.436020 1.300248 8.886052 5.988502 17 C 6.051426 8.058588 2.302734 7.749850 7.363933 18 C 5.247925 7.370231 1.381593 6.857718 6.549570 19 C 8.214326 10.353415 6.488912 1.157220 9.063242 20 C 5.621221 7.855815 2.467293 5.384142 6.838702 21 C 6.523783 8.771561 3.729670 4.825820 7.696183 22 C 7.239383 9.484498 4.874554 3.504900 8.302467 23 C 7.161374 9.367012 5.086921 2.591465 8.131432 24 C 6.346300 8.511963 4.253891 3.506461 7.319844 25 C 5.523813 7.717451 2.875534 4.827909 6.632499 26 C 4.034188 4.378974 4.429815 11.345646 4.667272 27 C 4.409669 4.486977 5.192893 11.526321 4.793385 28 C 5.493293 5.065065 6.538873 12.842694 5.642482 29 C 6.183179 5.524660 7.208200 13.923967 6.315812 30 C 5.922286 5.433317 6.683942 13.784511 6.220344 31 C 4.914859 4.879261 5.358008 12.559784 5.444274 32 H 2.098004 2.150684 6.344526 9.601113 1.080948 33 H 3.229865 2.145189 6.157190 12.251831 3.146155 34 H 3.230467 5.010905 1.933009 8.156666 4.366444 35 H 5.091317 6.136747 3.316961 10.938491 6.148908 36 H 6.924911 8.953018 3.344976 7.700965 8.222003 37 H 6.892845 9.094187 4.065640 5.629524 8.089847 38 H 8.066707 10.291139 5.831108 3.485880 9.097167 39 H 6.604229 8.657366 4.894092 3.488859 7.457296 40 H 5.119182 7.208105 2.530727 5.641237 6.206016 41 H 4.202019 4.550486 4.944993 10.729428 4.595778 42 H 7.129359 6.249642 8.280943 14.926793 7.140303 43 H 6.715157 6.103039 7.438730 14.689728 6.986903 44 H 3.263695 3.958509 4.077610 10.951248 4.120687 45 H 2.520367 4.181391 2.755495 9.195459 3.746154 46 H 5.635928 6.957619 3.005708 9.656281 6.662360 47 H 6.638056 7.923498 3.472890 10.549283 7.743676 48 H 6.092847 6.951968 4.187346 11.338539 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386878 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895155 3.919049 2.562067 1.535127 0.000000 16 C 5.460379 2.976454 2.526698 1.506845 2.481720 17 C 7.236340 4.808037 4.826087 3.916754 4.665901 18 C 6.680733 4.390958 4.277088 3.673236 4.351180 19 C 10.349718 8.951811 8.927768 8.921263 9.276829 20 C 7.383715 5.363035 5.287826 4.937675 5.488937 21 C 8.362261 6.396924 6.525158 6.143797 6.775067 22 C 9.233718 7.471587 7.589836 7.341019 7.892041 23 C 9.233159 7.660965 7.624624 7.539662 7.941804 24 C 8.356023 6.823525 6.599962 6.600226 6.884441 25 C 7.388624 5.631541 5.348166 5.240419 5.573907 26 C 3.311823 2.515272 1.525467 2.537207 2.998824 27 C 3.728484 3.582606 2.535950 3.621160 3.663567 28 C 4.389187 4.717834 3.805916 4.764109 4.653954 29 C 4.697238 5.075124 4.347947 5.118544 5.094462 30 C 4.367906 4.385600 3.844191 4.417133 4.637188 31 C 3.678117 3.103677 2.557356 3.122479 3.617058 32 H 3.130481 4.461632 5.222122 6.633788 7.634832 33 H 1.080397 2.862560 3.591003 4.876492 5.919286 34 H 4.378145 2.658184 1.930824 2.489938 3.086001 35 H 4.917057 2.740301 2.164064 1.091867 2.153751 36 H 8.159776 5.769111 5.885543 4.952577 5.662555 37 H 8.604581 6.548525 6.813245 6.306122 7.047898 38 H 10.066906 8.330071 8.549201 8.270335 8.869600 39 H 8.604178 7.280121 6.942037 7.076633 7.227356 40 H 6.845695 5.148836 4.635760 4.618399 4.802837 41 H 4.015981 3.827846 2.732284 3.865171 3.817037 42 H 5.527467 6.121987 5.430737 6.168619 6.057673 43 H 5.013246 5.061996 4.689609 5.088484 5.348191 44 H 2.726005 1.089814 2.184533 2.816721 4.228150 45 H 3.299221 1.089354 2.176919 2.735598 4.181209 46 H 6.069609 4.220292 2.781828 2.168653 1.091192 47 H 6.848153 4.712036 3.512143 2.171897 1.091935 48 H 5.883316 4.245125 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933510 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764201 10.295902 6.771164 27 C 4.878296 7.245450 6.566105 10.540940 7.384102 28 C 6.127902 8.532494 7.914707 11.877394 8.761550 29 C 6.575931 8.988852 8.556217 12.919429 9.553521 30 C 5.869399 8.216846 7.963502 12.729692 9.095426 31 C 4.530377 6.859200 6.612005 11.484809 7.766189 32 H 6.772542 7.962686 7.060458 8.854727 7.138030 33 H 5.741495 7.651109 7.229801 11.268196 8.081966 34 H 2.451166 4.201296 3.186764 7.100557 3.790037 35 H 2.120158 4.265889 4.331646 9.799377 5.703163 36 H 3.489942 1.079241 2.204732 6.597069 2.932392 37 H 4.820890 2.742420 2.723919 4.581958 2.158009 38 H 6.859625 5.067075 4.644701 2.672083 3.401621 39 H 6.183641 5.870715 4.631879 2.673226 3.401334 40 H 3.782506 4.021673 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296220 9.786962 6.927979 42 H 7.639256 10.054217 9.631882 13.937837 10.623505 43 H 6.509483 8.771565 8.658745 13.616878 9.865588 44 H 3.391330 5.163546 5.013880 9.865009 6.126704 45 H 2.566222 3.952363 3.545707 8.111448 4.479862 46 H 2.769556 4.794074 4.199603 8.596582 5.102675 47 H 2.685485 4.465475 4.391187 9.443551 5.585745 48 H 3.436835 5.699228 5.407533 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035563 9.075589 9.032087 7.931296 6.723581 27 C 8.708490 9.616665 9.375166 8.161163 7.077491 28 C 10.088619 10.998318 10.734658 9.499881 8.439010 29 C 10.842934 11.851607 11.714362 10.535080 9.393702 30 C 10.318467 11.425870 11.450521 10.366120 9.137306 31 C 8.964449 10.094433 10.178186 9.144785 7.885521 32 H 7.904152 8.341971 8.066612 7.309998 6.814857 33 H 9.087689 10.044210 10.101167 9.207066 8.159281 34 H 5.113532 6.002979 5.845736 4.732424 3.546458 35 H 6.797437 8.065999 8.394744 7.543187 6.170655 36 H 2.929047 4.246083 5.260283 5.270597 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271288 9.065216 8.692084 7.425249 6.442468 42 H 11.919780 12.917787 12.752294 11.552659 10.432635 43 H 11.041161 12.200665 12.309050 11.271463 10.010181 44 H 7.081478 8.234124 8.545225 7.775788 6.546575 45 H 5.411412 6.506032 6.802102 6.089291 4.906402 46 H 6.455915 7.444838 7.324661 6.170918 4.939782 47 H 6.780486 7.938256 8.093231 7.130923 5.817629 48 H 7.837404 8.942076 8.944595 7.837213 6.554281 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638055 5.628070 6.451548 7.214131 7.222887 33 H 3.154561 3.663359 4.068255 4.068361 3.605787 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761200 4.036021 4.987792 5.044230 4.092301 36 H 7.308900 8.320944 9.602676 10.028798 9.212820 37 H 8.334112 9.147330 10.513001 11.153237 10.504676 38 H 10.051019 10.637733 12.021069 12.844272 12.372080 39 H 8.156047 8.202215 9.488769 10.616716 10.588990 40 H 5.909376 6.146851 7.486514 8.491056 8.327091 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735551 3.982119 4.913680 4.968183 4.034052 45 H 3.460707 4.489028 5.708188 6.127786 5.421311 46 H 3.319651 3.649655 4.729933 5.436234 5.220041 47 H 4.008904 4.725186 5.635943 5.959920 5.408479 48 H 2.672602 3.194836 3.928994 4.239614 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482887 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996783 4.958467 0.000000 35 H 2.825997 7.126517 4.790446 3.490807 0.000000 36 H 7.857977 8.771402 8.579805 5.241500 5.210259 37 H 9.129029 8.364841 9.264270 5.641447 6.806727 38 H 11.025352 9.094013 10.880870 7.025220 8.932635 39 H 9.443127 7.358007 9.480485 5.016885 8.082118 40 H 7.133618 6.456016 7.577530 2.763021 5.631872 41 H 3.363282 5.287741 4.219870 3.180649 4.520111 42 H 3.383830 7.994921 4.832759 6.932983 6.050651 43 H 2.132291 8.009886 4.112024 6.554897 4.560616 44 H 2.795299 5.157568 2.687353 3.642216 2.566851 45 H 4.096926 4.596033 3.788586 2.556639 3.026856 46 H 4.243603 7.405490 6.247100 2.661315 3.059937 47 H 4.431360 8.590072 6.841751 3.892254 2.515896 48 H 3.072642 7.889585 5.747151 3.761495 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.708952 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821438 10.108597 7.363621 5.465915 42 H 11.090129 12.235541 13.915602 11.593430 9.509805 43 H 9.718465 11.143404 13.114930 11.547317 9.242515 44 H 6.059233 7.091784 9.038677 8.290321 6.108976 45 H 4.860852 5.513418 7.322364 6.659511 4.598455 46 H 5.801917 6.886828 8.469255 6.397735 4.060289 47 H 5.352699 6.962127 8.867006 7.550216 5.159900 48 H 6.692478 8.111264 9.929700 8.104838 5.718829 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472551 5.967118 4.508134 0.000000 45 H 4.571881 7.185462 6.066503 1.770685 0.000000 46 H 3.490947 6.390438 6.053680 4.763557 4.408177 47 H 4.893989 6.873577 5.987128 4.914540 4.827100 48 H 3.557207 5.135112 4.549718 4.420180 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724398 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4786023451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000018 0.000002 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2244 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000207 -0.000000058 2 9 0.000000322 0.000000671 0.000000355 3 9 0.000000145 0.000000594 0.000000050 4 8 0.000000044 -0.000000034 -0.000000023 5 7 0.000000098 0.000000085 0.000000268 6 7 0.000000529 -0.000000382 0.000000414 7 7 0.000000489 -0.000000114 0.000000786 8 7 -0.000000177 0.000000029 -0.000000200 9 7 -0.000000644 -0.000001442 -0.000000834 10 6 0.000000415 -0.000000390 0.000000342 11 6 0.000000447 0.000000076 0.000000768 12 6 0.000000162 -0.000000114 0.000000256 13 6 0.000000003 0.000000405 0.000000118 14 6 0.000000067 0.000000331 0.000000022 15 6 -0.000000194 0.000000600 -0.000000168 16 6 -0.000000048 0.000000142 -0.000000057 17 6 -0.000000177 -0.000000066 -0.000000252 18 6 -0.000000148 -0.000000259 -0.000000216 19 6 -0.000000072 -0.000001401 -0.000000312 20 6 -0.000000207 -0.000000452 -0.000000298 21 6 -0.000000262 -0.000000699 -0.000000445 22 6 -0.000000400 -0.000000937 -0.000000448 23 6 -0.000000503 -0.000000948 -0.000000569 24 6 -0.000000384 -0.000000708 -0.000000693 25 6 -0.000000246 -0.000000507 -0.000000419 26 6 0.000000087 0.000000495 0.000000189 27 6 0.000000178 0.000000421 0.000000060 28 6 -0.000000039 0.000000705 0.000000351 29 6 0.000000252 0.000000860 0.000000229 30 6 0.000000326 0.000000869 0.000000380 31 6 0.000000129 0.000000748 0.000000386 32 1 0.000000401 -0.000000555 0.000000469 33 1 0.000000435 0.000000324 0.000000657 34 1 -0.000000046 -0.000000082 -0.000000055 35 1 0.000000020 0.000000547 0.000000078 36 1 -0.000000157 -0.000000216 -0.000000227 37 1 -0.000000208 -0.000000694 -0.000000257 38 1 -0.000000320 -0.000001148 -0.000000409 39 1 -0.000000365 -0.000000850 -0.000000578 40 1 -0.000000275 -0.000000378 -0.000000398 41 1 -0.000000016 0.000000308 0.000000007 42 1 0.000000224 0.000001006 0.000000390 43 1 0.000000311 0.000001043 0.000000492 44 1 0.000000299 0.000000278 0.000000396 45 1 0.000000220 -0.000000019 0.000000291 46 1 -0.000000247 0.000000385 -0.000000330 47 1 -0.000000256 0.000000592 -0.000000311 48 1 -0.000000132 0.000000674 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000105 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.46D-11 DEPred=-1.10D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.42720056D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.634171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927005 6.670886 2 9 0 -1.997744 10.815108 2.821764 3 9 0 2.359725 9.388026 -0.061927 4 8 0 1.085628 8.421226 4.461228 5 7 0 1.126786 11.192982 5.092099 6 7 0 2.133710 10.914635 5.950845 7 7 0 2.715827 12.606102 4.574884 8 7 0 -0.490483 7.381940 6.489624 9 7 0 3.766020 4.254085 11.994225 10 6 0 3.058730 11.785212 5.601464 11 6 0 1.495583 12.200637 4.282502 12 6 0 -0.102795 10.427989 5.112377 13 6 0 -0.055568 9.191724 4.175587 14 6 0 -1.349480 8.336417 4.371344 15 6 0 -1.363222 7.113833 3.443058 16 6 0 -1.475573 7.878474 5.801369 17 6 0 -2.192680 7.231300 8.033131 18 6 0 -0.873238 7.015044 7.765431 19 6 0 2.983994 4.723213 11.281825 20 6 0 0.122009 6.432874 8.683175 21 6 0 -0.114174 6.374081 10.060770 22 6 0 0.817813 5.812350 10.915239 23 6 0 2.013691 5.303872 10.399552 24 6 0 2.264853 5.364942 9.026437 25 6 0 1.323794 5.925842 8.179848 26 6 0 0.065316 9.651161 2.725983 27 6 0 1.174693 9.300929 1.960734 28 6 0 1.276519 9.742003 0.653126 29 6 0 0.310453 10.530606 0.055141 30 6 0 -0.801523 10.887493 0.807246 31 6 0 -0.900501 10.445501 2.113015 32 1 0 4.012374 11.835270 6.107927 33 1 0 0.851194 12.602871 3.514240 34 1 0 0.925577 7.985641 5.320490 35 1 0 -2.207843 8.969398 4.137418 36 1 0 -2.742841 7.006189 8.933914 37 1 0 -1.027372 6.785433 10.475276 38 1 0 0.628362 5.772739 11.981485 39 1 0 3.192751 4.971158 8.628321 40 1 0 1.513399 5.968291 7.114599 41 1 0 1.952435 8.686496 2.392880 42 1 0 0.429429 10.854614 -0.971498 43 1 0 -1.592424 11.502738 0.395414 44 1 0 -0.928557 11.082699 4.834587 45 1 0 -0.245181 10.104477 6.142793 46 1 0 -0.478099 6.499644 3.616350 47 1 0 -2.251521 6.506142 3.627332 48 1 0 -1.372650 7.422604 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714428 5.416620 0.000000 4 O 4.650613 4.233874 4.797599 0.000000 5 N 5.476915 3.880707 5.598391 2.842942 0.000000 6 N 5.963156 5.183624 6.207659 3.087802 1.352338 7 N 7.660968 5.338430 5.655337 4.492622 2.188487 8 N 2.551573 5.245157 7.420976 2.771034 4.369517 9 N 9.342947 12.664992 13.178991 9.016408 10.136725 10 C 7.242522 5.851133 6.189435 4.063209 2.083890 11 C 6.630864 4.031969 5.247054 3.805779 1.344183 12 C 4.116113 2.997932 5.823997 2.421454 1.448273 13 C 4.044529 2.870584 4.881465 1.406267 2.498597 14 C 2.846558 2.994220 5.875200 2.438242 3.848551 15 C 3.699051 3.806318 5.596177 2.956824 5.055584 16 C 1.735330 4.215984 7.167042 2.941141 4.273324 17 C 1.718774 6.327719 9.534454 4.992166 5.946718 18 C 2.540405 6.335996 8.794921 4.090509 5.348081 19 C 8.188605 11.554286 12.281323 7.987468 9.144389 20 C 3.985330 7.619282 9.498268 4.765180 6.046820 21 C 4.700652 8.699066 10.847720 6.081546 7.032032 22 C 6.073184 9.922665 11.647365 6.966507 7.934458 23 C 6.759170 10.192555 11.235772 6.770737 7.977297 24 C 6.291676 9.293654 9.939444 5.618948 7.123220 25 C 4.977414 7.977881 8.999262 4.484618 6.108663 26 C 5.271430 2.370688 3.620220 2.358994 3.017024 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589223 4.071282 1.345339 4.035162 4.672498 29 C 7.832704 3.614266 2.349193 4.946107 5.145491 30 C 6.919359 2.344028 3.605184 4.795351 4.708679 31 C 5.605981 1.357526 4.059273 3.681915 3.680157 32 H 8.027243 6.925396 6.840128 4.788857 3.125870 33 H 6.817611 3.433958 5.039828 4.293938 2.133865 34 H 4.129608 4.774443 5.744029 0.976566 3.221751 35 H 2.845341 2.276341 6.218715 3.354444 4.120132 36 H 2.454348 7.240263 10.612939 6.055115 6.874794 37 H 4.424466 8.703800 11.370073 6.580985 7.283233 38 H 6.770435 10.780650 12.692978 7.986104 8.780155 39 H 7.115403 9.736995 9.783816 5.805825 7.448770 40 H 4.918655 7.365336 7.994584 3.638716 5.615814 41 H 6.570627 4.507643 2.585363 2.258271 3.774911 42 H 8.864404 4.503506 2.589255 5.988863 6.112937 43 H 7.354131 2.554271 4.505625 5.761816 5.435890 44 H 4.186252 2.294824 6.136820 3.358538 2.074345 45 H 3.532801 3.821741 6.767376 2.726178 2.042326 46 H 4.196409 4.643696 5.470440 2.617544 5.175027 47 H 3.436241 4.390960 6.571109 3.936940 5.960282 48 H 4.593221 3.475732 4.882331 3.362091 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433577 6.421723 0.000000 9 N 9.140558 11.220772 7.629019 0.000000 10 C 1.317434 1.358423 5.724906 9.903813 0.000000 11 C 2.200994 1.318668 5.660007 11.303682 2.087024 12 C 2.437582 3.602459 3.365342 10.022208 3.475126 13 C 3.303468 4.415659 2.969720 10.005794 4.296296 14 C 4.612445 5.899014 2.477097 10.046994 5.730593 15 C 5.741395 6.934312 3.180427 10.373511 6.784847 16 C 4.718850 6.436037 1.300248 8.886054 5.988528 17 C 6.051490 8.058624 2.302734 7.749850 7.363996 18 C 5.247978 7.370273 1.381593 6.857719 6.549628 19 C 8.214381 10.353499 6.488915 1.157220 9.063328 20 C 5.621276 7.855870 2.467294 5.384142 6.838771 21 C 6.523887 8.771656 3.729674 4.825820 7.696302 22 C 7.239483 9.484600 4.874559 3.504900 8.302590 23 C 7.161428 9.367087 5.086923 2.591465 8.131513 24 C 6.346303 8.511998 4.253890 3.506461 7.319873 25 C 5.523810 7.717474 2.875531 4.827910 6.632516 26 C 4.034149 4.378964 4.429816 11.345658 4.667236 27 C 4.409620 4.486986 5.192897 11.526342 4.793347 28 C 5.493238 5.065063 6.538876 12.842717 5.642431 29 C 6.183127 5.524634 7.208201 13.923986 6.315755 30 C 5.922241 5.433274 6.683941 13.784522 6.220288 31 C 4.914821 4.879224 5.358006 12.559791 5.444228 32 H 2.098004 2.150684 6.344569 9.601227 1.080948 33 H 3.229866 2.145189 6.157202 12.251881 3.146155 34 H 3.230470 5.010947 1.933017 8.156677 4.366466 35 H 5.091321 6.136735 3.316960 10.938493 6.148905 36 H 6.924984 8.953057 3.344975 7.700964 8.222074 37 H 6.892984 9.094304 4.065648 5.629524 8.089998 38 H 8.066833 10.291264 5.831114 3.485881 9.097318 39 H 6.604193 8.657377 4.894089 3.488859 7.457288 40 H 5.119123 7.208087 2.530719 5.641237 6.205980 41 H 4.201973 4.550519 4.945000 10.729454 4.595753 42 H 7.129306 6.249614 8.280944 14.926814 7.140242 43 H 6.715114 6.102984 7.438727 14.689735 6.986844 44 H 3.263703 3.958502 4.077582 10.951230 4.120689 45 H 2.520382 4.181392 2.755480 9.195437 3.746163 46 H 5.635916 6.957642 3.005711 9.656286 6.662361 47 H 6.638055 7.923504 3.472894 10.549287 7.743678 48 H 6.092825 6.951967 4.187348 11.338544 6.995823 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386895 1.551823 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895168 3.919047 2.562067 1.535127 0.000000 16 C 5.460387 2.976451 2.526699 1.506845 2.481719 17 C 7.236354 4.808040 4.826091 3.916753 4.665895 18 C 6.680755 4.390954 4.277091 3.673236 4.351179 19 C 10.349771 8.951807 8.927775 8.921267 9.276833 20 C 7.383746 5.363029 5.287829 4.937675 5.488938 21 C 8.362323 6.396944 6.525176 6.143802 6.775062 22 C 9.233785 7.471603 7.589854 7.341024 7.892038 23 C 9.233206 7.660960 7.624629 7.539664 7.941807 24 C 8.356041 6.823494 6.599952 6.600224 6.884451 25 C 7.388630 5.631506 5.348152 5.240416 5.573917 26 C 3.311834 2.515273 1.525466 2.537206 2.998825 27 C 3.728523 3.582610 2.535950 3.621157 3.663562 28 C 4.389219 4.717838 3.805916 4.764104 4.653947 29 C 4.697246 5.075129 4.347948 5.118540 5.094458 30 C 4.367888 4.385603 3.844190 4.417130 4.637188 31 C 3.678097 3.103677 2.557356 3.122478 3.617061 32 H 3.130480 4.461634 5.222110 6.633790 7.634823 33 H 1.080397 2.862560 3.591034 4.876497 5.919311 34 H 4.378186 2.658180 1.930825 2.489940 3.086000 35 H 4.917043 2.740303 2.164064 1.091867 2.153751 36 H 8.159789 5.769117 5.885548 4.952576 5.662547 37 H 8.604661 6.548568 6.813276 6.306131 7.047889 38 H 10.066990 8.330102 8.549227 8.270342 8.869593 39 H 8.604178 7.280075 6.942017 7.076629 7.227371 40 H 6.845672 5.148775 4.635728 4.618392 4.802856 41 H 4.016039 3.827850 2.732285 3.865168 3.817031 42 H 5.527475 6.121993 5.430737 6.168613 6.057668 43 H 5.013213 5.061998 4.689608 5.088481 5.348192 44 H 2.725993 1.089814 2.184531 2.816707 4.228142 45 H 3.299217 1.089354 2.176918 2.735607 4.181212 46 H 6.069637 4.220289 2.781829 2.168653 1.091192 47 H 6.848161 4.712034 3.512142 2.171897 1.091935 48 H 5.883326 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738141 6.606246 5.700506 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716853 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434246 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753843 2.486976 3.718178 1.398108 26 C 3.869723 6.254606 5.764203 10.295912 6.771168 27 C 4.878296 7.245453 6.566111 10.540959 7.384111 28 C 6.127900 8.532494 7.914711 11.877415 8.761559 29 C 6.575928 8.988850 8.556219 12.919446 9.553527 30 C 5.869395 8.216841 7.963501 12.729702 9.095427 31 C 4.530374 6.859197 6.612003 11.484815 7.766189 32 H 6.772576 7.962767 7.060532 8.854837 7.138117 33 H 5.741493 7.651100 7.229807 11.268241 8.081984 34 H 2.451173 4.201307 3.186775 7.100567 3.790047 35 H 2.120158 4.265888 4.331646 9.799379 5.703163 36 H 3.489941 1.079241 2.204732 6.597068 2.932393 37 H 4.820895 2.742410 2.723919 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672084 3.401621 39 H 6.183639 5.870721 4.631880 2.673227 3.401334 40 H 3.782502 4.021681 2.686133 4.591149 2.147611 41 H 4.901218 7.149267 6.296229 9.786986 6.927993 42 H 7.639251 10.054213 9.631883 13.937855 10.623511 43 H 6.509478 8.771558 8.658741 13.616884 9.865586 44 H 3.391306 5.163523 5.013854 9.864989 6.126679 45 H 2.566228 3.952376 3.545703 8.111426 4.479847 46 H 2.769555 4.794066 4.199601 8.596587 5.102676 47 H 2.685484 4.465466 4.391186 9.443555 5.585747 48 H 3.436834 5.699222 5.407531 10.257525 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035582 9.075607 9.032095 7.931290 6.723571 27 C 8.708513 9.616690 9.375182 8.161165 7.077487 28 C 10.088641 10.998343 10.734675 9.499884 8.439008 29 C 10.842952 11.851628 11.714375 10.535080 9.393698 30 C 10.318480 11.425885 11.450527 10.366114 9.137297 31 C 8.964462 10.094446 10.178190 9.144777 7.885509 32 H 7.904300 8.342124 8.066717 7.310039 6.814885 33 H 9.087729 10.044257 10.101203 9.207083 8.159287 34 H 5.113557 6.003002 5.845746 4.732417 3.546446 35 H 6.797442 8.066003 8.394746 7.543184 6.170651 36 H 2.929036 4.246075 5.260283 5.270603 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271317 9.065247 8.692105 7.425255 6.442468 42 H 11.919799 12.917809 12.752309 11.552661 10.432631 43 H 11.041171 12.200676 12.309053 11.271455 10.010171 44 H 7.081476 8.234120 8.545203 7.775746 6.546528 45 H 5.411428 6.506039 6.802080 6.089241 4.906349 46 H 6.455908 7.444833 7.324665 6.170930 4.939795 47 H 6.780473 7.938246 8.093235 7.130940 5.817648 48 H 7.837400 8.942074 8.944599 7.837221 6.554289 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638009 5.628013 6.451475 7.214055 7.222818 33 H 3.154607 3.663448 4.068347 4.068421 3.605803 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761196 4.036015 4.987783 5.044221 4.092294 36 H 7.308901 8.320947 9.602676 10.028795 9.212815 37 H 8.334141 9.147363 10.513033 11.153264 10.504699 38 H 10.051045 10.637767 12.021102 12.844300 12.372102 39 H 8.156033 8.202207 9.488764 10.616709 10.588978 40 H 5.909351 6.146830 7.486497 8.491038 8.327070 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163740 1.083355 44 H 2.735561 3.982134 4.913699 4.968204 4.034069 45 H 3.460708 4.489026 5.708187 6.127791 5.421319 46 H 3.319655 3.649655 4.729933 5.436237 5.220046 47 H 4.008904 4.725180 5.635934 5.959913 5.408476 48 H 2.672602 3.194827 3.928983 4.239608 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482833 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996801 4.958516 0.000000 35 H 2.825992 7.126516 4.790426 3.490810 0.000000 36 H 7.857973 8.771497 8.579791 5.241512 5.210258 37 H 9.129053 8.365024 9.264320 5.641483 6.806737 38 H 11.025373 9.094202 10.880929 7.025250 8.932642 39 H 9.443111 7.358002 9.480494 5.016865 8.082113 40 H 7.133593 6.455982 7.577516 2.762981 5.631864 41 H 3.363282 5.287693 4.219974 3.180650 4.520107 42 H 3.383830 7.994838 4.832818 6.932984 6.050641 43 H 2.132291 8.009816 4.112011 6.554897 4.560608 44 H 2.795311 5.157573 2.687331 3.642208 2.566838 45 H 4.096932 4.596046 3.788576 2.556623 3.026876 46 H 4.243610 7.405485 6.247146 2.661312 3.059937 47 H 4.431361 8.590072 6.841764 3.892255 2.515895 48 H 3.072649 7.889557 5.747181 3.761492 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316757 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743703 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821475 10.108636 7.363617 5.465896 42 H 11.090124 12.235568 13.915632 11.593426 9.509789 43 H 9.718457 11.143423 13.114948 11.547303 9.242494 44 H 6.059212 7.091801 9.038686 8.290267 6.108909 45 H 4.860869 5.513464 7.322388 6.659443 4.598373 46 H 5.801908 6.886817 8.469247 6.397754 4.060313 47 H 5.352687 6.962104 8.866989 7.550243 5.159936 48 H 6.692471 8.111259 9.929696 8.104850 5.718842 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472565 5.967140 4.508149 0.000000 45 H 4.571875 7.185467 6.066513 1.770685 0.000000 46 H 3.490945 6.390439 6.053685 4.763550 4.408172 47 H 4.893982 6.873568 5.987126 4.914527 4.827107 48 H 3.557194 5.135105 4.549723 4.420180 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777068118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000032 -0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2612 2494. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000175 -0.000000109 2 9 0.000000103 0.000000791 0.000000455 3 9 -0.000000087 0.000000716 0.000000287 4 8 -0.000000170 0.000000233 -0.000000140 5 7 0.000000690 -0.000000394 0.000000821 6 7 -0.000000083 -0.000000329 0.000000092 7 7 0.000000626 -0.000000238 0.000000592 8 7 0.000000010 -0.000000220 -0.000000088 9 7 -0.000000291 -0.000001535 -0.000000555 10 6 0.000000367 -0.000000109 0.000000624 11 6 0.000000288 0.000000183 0.000000324 12 6 0.000000346 0.000000605 0.000000466 13 6 0.000000246 -0.000000121 0.000000190 14 6 -0.000000136 0.000000494 -0.000000157 15 6 -0.000000174 0.000000378 -0.000000320 16 6 -0.000000180 0.000000248 -0.000000124 17 6 -0.000000001 -0.000000189 -0.000000060 18 6 -0.000000252 -0.000000157 -0.000000284 19 6 -0.000000737 -0.000001111 -0.000000892 20 6 -0.000000268 -0.000000540 -0.000000444 21 6 -0.000000195 -0.000000669 -0.000000201 22 6 -0.000000359 -0.000000917 -0.000000344 23 6 -0.000000208 -0.000001061 -0.000000545 24 6 -0.000000269 -0.000000904 -0.000000422 25 6 -0.000000429 -0.000000542 -0.000000421 26 6 0.000000216 0.000000446 0.000000161 27 6 -0.000000149 0.000000536 0.000000258 28 6 0.000000432 0.000000591 -0.000000191 29 6 0.000000145 0.000000850 0.000000522 30 6 0.000000124 0.000000914 0.000000410 31 6 0.000000423 0.000000567 0.000000118 32 1 0.000000377 -0.000000578 0.000000560 33 1 0.000000501 0.000000186 0.000000647 34 1 -0.000000143 0.000000042 -0.000000121 35 1 0.000000116 0.000000470 0.000000103 36 1 -0.000000203 -0.000000152 -0.000000239 37 1 -0.000000154 -0.000000612 -0.000000301 38 1 -0.000000270 -0.000001048 -0.000000486 39 1 -0.000000444 -0.000000843 -0.000000587 40 1 -0.000000302 -0.000000419 -0.000000419 41 1 0.000000044 0.000000268 0.000000051 42 1 0.000000283 0.000001034 0.000000337 43 1 0.000000366 0.000001046 0.000000486 44 1 0.000000361 0.000000183 0.000000478 45 1 0.000000150 -0.000000074 0.000000188 46 1 -0.000000259 0.000000411 -0.000000299 47 1 -0.000000249 0.000000651 -0.000000302 48 1 -0.000000169 0.000000744 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000081 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 3.82D-11 DEPred=-6.63D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-9.91720774D-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= 2.84207048D-03 Quartic linear search produced a step of -0.73550. Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 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D99 3.13818 -0.00000 0.00000 -0.00000 0.00000 3.13818 D100 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 0.00000 -0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 -0.00000 -0.01270 D106 3.12575 -0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.658092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.926999 6.670883 2 9 0 -1.997761 10.815098 2.821750 3 9 0 2.359726 9.388039 -0.061925 4 8 0 1.085623 8.421241 4.461227 5 7 0 1.126780 11.192974 5.092115 6 7 0 2.133667 10.914637 5.950907 7 7 0 2.715859 12.606061 4.574924 8 7 0 -0.490481 7.381941 6.489618 9 7 0 3.766034 4.254098 11.994216 10 6 0 3.058712 11.785194 5.601540 11 6 0 1.495622 12.200602 4.282505 12 6 0 -0.102811 10.427998 5.112368 13 6 0 -0.055577 9.191730 4.175581 14 6 0 -1.349484 8.336416 4.371339 15 6 0 -1.363221 7.113833 3.443052 16 6 0 -1.475574 7.878472 5.801364 17 6 0 -2.192676 7.231296 8.033128 18 6 0 -0.873234 7.015045 7.765426 19 6 0 2.984007 4.723224 11.281817 20 6 0 0.122016 6.432878 8.683168 21 6 0 -0.114151 6.374117 10.060768 22 6 0 0.817838 5.812388 10.915237 23 6 0 2.013702 5.303880 10.399544 24 6 0 2.264847 5.364919 9.026424 25 6 0 1.323786 5.925817 8.179836 26 6 0 0.065307 9.651164 2.725976 27 6 0 1.174688 9.300938 1.960731 28 6 0 1.276515 9.742010 0.653122 29 6 0 0.310447 10.530606 0.055134 30 6 0 -0.801534 10.887487 0.807235 31 6 0 -0.900513 10.445496 2.113004 32 1 0 4.012336 11.835252 6.108040 33 1 0 0.851267 12.602824 3.514207 34 1 0 0.925572 7.985654 5.320487 35 1 0 -2.207850 8.969394 4.137414 36 1 0 -2.742835 7.006183 8.933911 37 1 0 -1.027337 6.785494 10.475277 38 1 0 0.628401 5.772801 11.981486 39 1 0 3.192734 4.971113 8.628305 40 1 0 1.513379 5.968243 7.114584 41 1 0 1.952433 8.686510 2.392880 42 1 0 0.429424 10.854614 -0.971505 43 1 0 -1.592438 11.502728 0.395399 44 1 0 -0.928560 11.082718 4.834561 45 1 0 -0.245221 10.104488 6.142782 46 1 0 -0.478093 6.499650 3.616340 47 1 0 -2.251516 6.506136 3.627328 48 1 0 -1.372655 7.422605 2.396452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910701 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476905 3.880735 5.598400 2.842924 0.000000 6 N 5.963116 5.183650 6.207718 3.087809 1.352338 7 N 7.660958 5.338481 5.655340 4.492584 2.188486 8 N 2.551573 5.245161 7.420972 2.771032 4.369499 9 N 9.342945 12.664998 13.178983 9.016408 10.136699 10 C 7.242489 5.851174 6.189489 4.063197 2.083890 11 C 6.630869 4.032016 5.247024 3.805734 1.344183 12 C 4.116113 2.997935 5.823995 2.421453 1.448272 13 C 4.044528 2.870585 4.881464 1.406267 2.498596 14 C 2.846558 2.994220 5.875201 2.438242 3.848548 15 C 3.699053 3.806313 5.596179 2.956829 5.055582 16 C 1.735330 4.215988 7.167042 2.941139 4.273314 17 C 1.718774 6.327724 9.534453 4.992163 5.946699 18 C 2.540405 6.336000 8.794917 4.090507 5.348059 19 C 8.188603 11.554292 12.281316 7.987468 9.144363 20 C 3.985330 7.619287 9.498263 4.765178 6.046795 21 C 4.700653 8.699062 10.847705 6.081532 7.031984 22 C 6.073184 9.922662 11.647351 6.966496 7.934412 23 C 6.759168 10.192561 11.235765 6.770737 7.977271 24 C 6.291674 9.293668 9.939447 5.618960 7.123217 25 C 4.977412 7.977896 8.999266 4.484631 6.108664 26 C 5.271430 2.370688 3.620220 2.358994 3.017038 27 C 6.426981 3.619180 2.345856 2.652222 3.658916 28 C 7.589225 4.071283 1.345338 4.035161 4.672513 29 C 7.832707 3.614266 2.349193 4.946107 5.145513 30 C 6.919363 2.344028 3.605184 4.795351 4.708707 31 C 5.605984 1.357526 4.059273 3.681915 3.680183 32 H 8.027197 6.925437 6.840208 4.788853 3.125870 33 H 6.817638 3.434009 5.039743 4.293879 2.133864 34 H 4.129604 4.774444 5.744027 0.976566 3.221730 35 H 2.845340 2.276342 6.218720 3.354444 4.120136 36 H 2.454349 7.240268 10.612938 6.055113 6.874775 37 H 4.424467 8.703787 11.370051 6.580963 7.283167 38 H 6.770436 10.780642 12.692959 7.986087 8.780096 39 H 7.115401 9.737016 9.783826 5.805846 7.448783 40 H 4.918651 7.365360 7.994598 3.638747 5.615840 41 H 6.570625 4.507643 2.585363 2.258270 3.774908 42 H 8.864408 4.503506 2.589255 5.988862 6.112960 43 H 7.354137 2.554271 4.505625 5.761816 5.435921 44 H 4.186279 2.294825 6.136802 3.358537 2.074346 45 H 3.532782 3.821729 6.767381 2.726187 2.042324 46 H 4.196413 4.643689 5.470434 2.617547 5.175019 47 H 3.436243 4.390956 6.571112 3.936942 5.960280 48 H 4.593221 3.475722 4.882338 3.362098 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433543 6.421689 0.000000 9 N 9.140514 11.220697 7.629019 0.000000 10 C 1.317434 1.358422 5.724865 9.903737 0.000000 11 C 2.200994 1.318668 5.659986 11.303636 2.087024 12 C 2.437581 3.602458 3.365348 10.022217 3.475125 13 C 3.303480 4.415652 2.969721 10.005797 4.296302 14 C 4.612440 5.899011 2.477098 10.046995 5.730589 15 C 5.741400 6.934305 3.180428 10.373512 6.784849 16 C 4.718823 6.436021 1.300248 8.886054 5.988502 17 C 6.051437 8.058597 2.302734 7.749849 7.363944 18 C 5.247928 7.370234 1.381593 6.857718 6.549574 19 C 8.214334 10.353426 6.488915 1.157220 9.063252 20 C 5.621223 7.855818 2.467294 5.384142 6.838705 21 C 6.523800 8.771577 3.729671 4.825820 7.696201 22 C 7.239401 9.484516 4.874556 3.504900 8.302487 23 C 7.161379 9.367019 5.086923 2.591465 8.131439 24 C 6.346289 8.511956 4.253893 3.506461 7.319835 25 C 5.523799 7.717442 2.875535 4.827910 6.632486 26 C 4.034186 4.378978 4.429816 11.345659 4.667272 27 C 4.409668 4.486987 5.192895 11.526339 4.793388 28 C 5.493295 5.065079 6.538875 12.842713 5.642487 29 C 6.183183 5.524674 7.208201 13.923983 6.315819 30 C 5.922289 5.433326 6.683942 13.784523 6.220349 31 C 4.914860 4.879266 5.358008 12.559794 5.444276 32 H 2.098004 2.150684 6.344521 9.601127 1.080948 33 H 3.229866 2.145189 6.157189 12.251842 3.146155 34 H 3.230459 5.010903 1.933014 8.156678 4.366438 35 H 5.091316 6.136748 3.316960 10.938493 6.148908 36 H 6.924926 8.953029 3.344976 7.700961 8.222018 37 H 6.892872 9.094211 4.065642 5.629524 8.089876 38 H 8.066733 10.291165 5.831110 3.485881 9.097196 39 H 6.604208 8.657351 4.894093 3.488859 7.457276 40 H 5.119152 7.208083 2.530727 5.641237 6.205987 41 H 4.202017 4.550495 4.944996 10.729449 4.595780 42 H 7.129364 6.249658 8.280944 14.926811 7.140312 43 H 6.715161 6.103048 7.438729 14.689738 6.986908 44 H 3.263696 3.958507 4.077606 10.951252 4.120687 45 H 2.520370 4.181392 2.755487 9.195462 3.746156 46 H 5.635921 6.957619 3.005713 9.656289 6.662355 47 H 6.638051 7.923499 3.472892 10.549283 7.743673 48 H 6.092843 6.951971 4.187349 11.338546 6.995840 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895158 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976454 2.526699 1.506845 2.481719 17 C 7.236347 4.808043 4.826091 3.916754 4.665897 18 C 6.680735 4.390959 4.277091 3.673236 4.351180 19 C 10.349727 8.951815 8.927777 8.921267 9.276833 20 C 7.383716 5.363035 5.287830 4.937676 5.488939 21 C 8.362273 6.396932 6.525166 6.143799 6.775066 22 C 9.233732 7.471595 7.589846 7.341022 7.892042 23 C 9.233165 7.660968 7.624631 7.539665 7.941808 24 C 8.356019 6.823519 6.599965 6.600228 6.884449 25 C 7.388616 5.631534 5.348167 5.240421 5.573914 26 C 3.311830 2.515274 1.525467 2.537206 2.998823 27 C 3.728496 3.582609 2.535950 3.621158 3.663562 28 C 4.389203 4.717838 3.805916 4.764106 4.653948 29 C 4.697254 5.075128 4.347948 5.118541 5.094457 30 C 4.367917 4.385603 3.844191 4.417132 4.637185 31 C 3.678124 3.103678 2.557357 3.122479 3.617058 32 H 3.130481 4.461633 5.222119 6.633785 7.634827 33 H 1.080397 2.862560 3.591008 4.876496 5.919293 34 H 4.378145 2.658182 1.930824 2.489939 3.086002 35 H 4.917058 2.740301 2.164063 1.091867 2.153751 36 H 8.159784 5.769119 5.885548 4.952576 5.662549 37 H 8.604600 6.548540 6.813255 6.306123 7.047894 38 H 10.066926 8.330085 8.549213 8.270338 8.869599 39 H 8.604167 7.280112 6.942037 7.076635 7.227366 40 H 6.845677 5.148821 4.635755 4.618400 4.802848 41 H 4.015993 3.827848 2.732284 3.865168 3.817032 42 H 5.527484 6.121992 5.430737 6.168615 6.057667 43 H 5.013256 5.061998 4.689609 5.088483 5.348189 44 H 2.726002 1.089814 2.184533 2.816722 4.228152 45 H 3.299221 1.089354 2.176917 2.735596 4.181206 46 H 6.069611 4.220290 2.781828 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245126 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717953 3.027597 2.501117 3.716853 1.398931 22 C 5.973285 4.402618 3.771924 2.452131 2.418947 23 C 6.320350 5.196967 4.266270 1.434246 2.792679 24 C 5.541635 4.933510 3.763056 2.452704 2.418696 25 C 4.160097 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295913 6.771168 27 C 4.878295 7.245451 6.566109 10.540956 7.384108 28 C 6.127900 8.532494 7.914709 11.877411 8.761556 29 C 6.575929 8.988852 8.556218 12.919443 9.553526 30 C 5.869398 8.216845 7.963503 12.729703 9.095428 31 C 4.530377 6.859201 6.612006 11.484817 7.766192 32 H 6.772542 7.962698 7.060462 8.854738 7.138034 33 H 5.741496 7.651114 7.229802 11.268205 8.081967 34 H 2.451170 4.201303 3.186771 7.100567 3.790045 35 H 2.120157 4.265887 4.331645 9.799379 5.703163 36 H 3.489941 1.079241 2.204732 6.597066 2.932392 37 H 4.820890 2.742416 2.723919 4.581958 2.158009 38 H 6.859626 5.067072 4.644700 2.672083 3.401621 39 H 6.183642 5.870716 4.631880 2.673227 3.401334 40 H 3.782507 4.021675 2.686133 4.591149 2.147611 41 H 4.901216 7.149263 6.296224 9.786980 6.927987 42 H 7.639253 10.054215 9.631883 13.937852 10.623510 43 H 6.509481 8.771563 8.658744 13.616887 9.865589 44 H 3.391331 5.163551 5.013880 9.865011 6.126703 45 H 2.566220 3.952369 3.545707 8.111449 4.479860 46 H 2.769557 4.794071 4.199605 8.596590 5.102679 47 H 2.685483 4.465466 4.391184 9.443551 5.585744 48 H 3.436834 5.699223 5.407533 10.257528 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035572 9.075599 9.032096 7.931301 6.723583 27 C 8.708501 9.616678 9.375179 8.161172 7.077496 28 C 10.088630 10.998332 10.734671 9.499890 8.439015 29 C 10.842942 11.851618 11.714373 10.535087 9.393706 30 C 10.318473 11.425878 11.450529 10.366124 9.137308 31 C 8.964454 10.094440 10.178193 9.144789 7.885522 32 H 7.904173 8.341994 8.066620 7.309987 6.814842 33 H 9.087699 10.044221 10.101172 9.207063 8.159276 34 H 5.113544 6.002992 5.845746 4.732429 3.546460 35 H 6.797437 8.066000 8.394745 7.543188 6.170655 36 H 2.929043 4.246079 5.260280 5.270596 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867754 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271301 9.065233 8.692099 7.425260 6.442475 42 H 11.919788 12.917799 12.752306 11.552667 10.432639 43 H 11.041165 12.200671 12.309056 11.271466 10.010183 44 H 7.081484 8.234130 8.545226 7.775782 6.546567 45 H 5.411419 6.506039 6.802102 6.089282 4.906390 46 H 6.455916 7.444841 7.324667 6.170928 4.939792 47 H 6.780479 7.938251 8.093231 7.130929 5.817635 48 H 7.837404 8.942078 8.944601 7.837221 6.554289 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638053 5.628070 6.451550 7.214136 7.222890 33 H 3.154574 3.663378 4.068279 4.068385 3.605805 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044226 4.092298 36 H 7.308902 8.320946 9.602676 10.028797 9.212819 37 H 8.334123 9.147342 10.513013 11.153246 10.504683 38 H 10.051032 10.637750 12.021085 12.844286 12.372090 39 H 8.156051 8.202222 9.488777 10.616723 10.588994 40 H 5.909374 6.146850 7.486515 8.491056 8.327090 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034056 45 H 3.460707 4.489030 5.708190 6.127789 5.421313 46 H 3.319649 3.649650 4.729927 5.436229 5.220038 47 H 4.008903 4.725181 5.635937 5.959915 5.408476 48 H 2.672601 3.194831 3.928988 4.239608 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482887 0.000000 33 H 3.112260 4.160468 0.000000 34 H 4.435466 4.996775 4.958470 0.000000 35 H 2.825995 7.126516 4.790448 3.490808 0.000000 36 H 7.857977 8.771419 8.579810 5.241508 5.210258 37 H 9.129037 8.364874 9.264284 5.641462 6.806727 38 H 11.025362 9.094048 10.880886 7.025235 8.932636 39 H 9.443129 7.357982 9.480479 5.016885 8.082120 40 H 7.133616 6.455983 7.577517 2.763014 5.631873 41 H 3.363282 5.287739 4.219887 3.180649 4.520109 42 H 3.383830 7.994927 4.832784 6.932983 6.050647 43 H 2.132291 8.009890 4.112039 6.554897 4.560613 44 H 2.795302 5.157569 2.687348 3.642215 2.566853 45 H 4.096926 4.596036 3.788584 2.556635 3.026855 46 H 4.243602 7.405483 6.247108 2.661315 3.059937 47 H 4.431360 8.590067 6.841758 3.892254 2.515896 48 H 3.072643 7.889580 5.747162 3.761496 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282187 4.950988 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821452 10.108616 7.363630 5.465915 42 H 11.090127 12.235550 13.915616 11.593438 9.509806 43 H 9.718463 11.143409 13.114938 11.547320 9.242514 44 H 6.059240 7.091795 9.038687 8.290311 6.108962 45 H 4.860861 5.513433 7.322376 6.659497 4.598434 46 H 5.801913 6.886827 8.469256 6.397749 4.060303 47 H 5.352688 6.962115 8.866998 7.550226 5.159913 48 H 6.692471 8.111262 9.929701 8.104849 5.718840 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967123 4.508138 0.000000 45 H 4.571882 7.185465 6.066505 1.770685 0.000000 46 H 3.490941 6.390432 6.053678 4.763558 4.408174 47 H 4.893984 6.873570 5.987126 4.914542 4.827097 48 H 3.557201 5.135105 4.549716 4.420183 4.743268 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779489451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000005 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000021 0.000006 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000188 -0.000000091 2 9 0.000000304 0.000000701 0.000000378 3 9 0.000000101 0.000000648 0.000000115 4 8 -0.000000095 -0.000000087 0.000000052 5 7 0.000000359 0.000000103 0.000000268 6 7 0.000000417 -0.000000427 0.000000355 7 7 0.000000407 -0.000000135 0.000000532 8 7 -0.000000203 -0.000000156 -0.000000214 9 7 -0.000000451 -0.000001482 -0.000000704 10 6 0.000000333 -0.000000429 0.000000532 11 6 0.000000372 0.000000192 0.000000733 12 6 0.000000232 -0.000000019 0.000000346 13 6 0.000000085 0.000000312 0.000000140 14 6 -0.000000103 0.000000351 -0.000000090 15 6 -0.000000185 0.000000560 -0.000000185 16 6 0.000000001 0.000000213 -0.000000114 17 6 -0.000000190 -0.000000004 -0.000000133 18 6 -0.000000121 -0.000000248 -0.000000295 19 6 -0.000000529 -0.000001214 -0.000000693 20 6 -0.000000241 -0.000000482 -0.000000283 21 6 -0.000000288 -0.000000776 -0.000000361 22 6 -0.000000191 -0.000000967 -0.000000454 23 6 -0.000000354 -0.000000997 -0.000000512 24 6 -0.000000386 -0.000000839 -0.000000450 25 6 -0.000000236 -0.000000489 -0.000000410 26 6 0.000000212 0.000000526 0.000000237 27 6 0.000000109 0.000000439 0.000000072 28 6 0.000000089 0.000000640 0.000000260 29 6 0.000000203 0.000000902 0.000000301 30 6 0.000000286 0.000000866 0.000000367 31 6 0.000000167 0.000000687 0.000000371 32 1 0.000000414 -0.000000526 0.000000521 33 1 0.000000497 0.000000241 0.000000691 34 1 -0.000000046 0.000000006 -0.000000123 35 1 0.000000033 0.000000536 0.000000043 36 1 -0.000000141 -0.000000185 -0.000000216 37 1 -0.000000169 -0.000000623 -0.000000271 38 1 -0.000000289 -0.000001074 -0.000000452 39 1 -0.000000423 -0.000000857 -0.000000583 40 1 -0.000000314 -0.000000404 -0.000000434 41 1 0.000000005 0.000000313 0.000000016 42 1 0.000000241 0.000001025 0.000000380 43 1 0.000000326 0.000001047 0.000000495 44 1 0.000000238 0.000000159 0.000000356 45 1 0.000000246 0.000000087 0.000000314 46 1 -0.000000262 0.000000385 -0.000000316 47 1 -0.000000262 0.000000602 -0.000000322 48 1 -0.000000136 0.000000691 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000041 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.41D-11 DEPred=-1.66D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.90764237D-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= 2.84207049D-03 Quartic linear search produced a step of -0.25677. Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 0.00000 -0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 -0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 A1 1.56213 0.00000 -0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 -0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 -0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 -0.00000 0.00000 -0.00000 1.92767 A27 1.94701 0.00000 -0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 0.00000 -0.00000 1.90825 A31 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 -0.00000 0.00000 0.00000 2.14052 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08620 0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 0.00000 2.09770 A53 2.07762 0.00000 -0.00000 0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 -0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 -0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 -0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 0.00000 -0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 -0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 -0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 0.00000 2.07835 A82 2.05338 0.00000 -0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14253 0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 -0.00000 0.00000 0.00000 3.11364 D3 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 -0.00000 -0.00000 0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 -0.00000 0.00000 0.00000 1.25575 D6 -0.85314 0.00000 -0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 -0.00000 -0.00000 0.00000 0.00000 -2.95111 D8 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 0.00000 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-3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.500617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927008 6.670887 2 9 0 -1.997755 10.815097 2.821752 3 9 0 2.359734 9.388037 -0.061920 4 8 0 1.085625 8.421238 4.461231 5 7 0 1.126778 11.192982 5.092108 6 7 0 2.133677 10.914647 5.950886 7 7 0 2.715841 12.606082 4.574905 8 7 0 -0.490482 7.381939 6.489620 9 7 0 3.766029 4.254082 11.994212 10 6 0 3.058711 11.785211 5.601513 11 6 0 1.495602 12.200617 4.282499 12 6 0 -0.102808 10.427997 5.112371 13 6 0 -0.055574 9.191729 4.175585 14 6 0 -1.349483 8.336416 4.371342 15 6 0 -1.363219 7.113832 3.443056 16 6 0 -1.475574 7.878473 5.801367 17 6 0 -2.192676 7.231303 8.033132 18 6 0 -0.873235 7.015046 7.765429 19 6 0 2.984002 4.723211 11.281815 20 6 0 0.122013 6.432875 8.683171 21 6 0 -0.114154 6.374111 10.060770 22 6 0 0.817834 5.812379 10.915237 23 6 0 2.013698 5.303871 10.399543 24 6 0 2.264843 5.364912 9.026424 25 6 0 1.323783 5.925814 8.179837 26 6 0 0.065311 9.651162 2.725980 27 6 0 1.174693 9.300936 1.960735 28 6 0 1.276522 9.742007 0.653127 29 6 0 0.310454 10.530604 0.055138 30 6 0 -0.801527 10.887485 0.807237 31 6 0 -0.900508 10.445495 2.113007 32 1 0 4.012342 11.835274 6.108001 33 1 0 0.851235 12.602839 3.514211 34 1 0 0.925572 7.985651 5.320491 35 1 0 -2.207848 8.969394 4.137415 36 1 0 -2.742835 7.006193 8.933917 37 1 0 -1.027339 6.785488 10.475280 38 1 0 0.628398 5.772790 11.981487 39 1 0 3.192729 4.971106 8.628304 40 1 0 1.513375 5.968242 7.114585 41 1 0 1.952438 8.686508 2.392886 42 1 0 0.429433 10.854612 -0.971501 43 1 0 -1.592430 11.502727 0.395401 44 1 0 -0.928563 11.082711 4.834569 45 1 0 -0.245209 10.104488 6.142786 46 1 0 -0.478092 6.499648 3.616347 47 1 0 -2.251514 6.506136 3.627332 48 1 0 -1.372651 7.422602 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476905 3.880724 5.598393 2.842932 0.000000 6 N 5.963127 5.183640 6.207695 3.087810 1.352338 7 N 7.660957 5.338460 5.655331 4.492598 2.188486 8 N 2.551573 5.245160 7.420972 2.771032 4.369510 9 N 9.342946 12.664997 13.178978 9.016405 10.136716 10 C 7.242497 5.851158 6.189465 4.063204 2.083890 11 C 6.630863 4.031996 5.247028 3.805750 1.344183 12 C 4.116109 2.997934 5.823994 2.421453 1.448273 13 C 4.044526 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699055 3.806313 5.596180 2.956827 5.055583 16 C 1.735330 4.215986 7.167042 2.941139 4.273318 17 C 1.718774 6.327722 9.534453 4.992162 5.946705 18 C 2.540405 6.335999 8.794917 4.090506 5.348070 19 C 8.188604 11.554292 12.281312 7.987465 9.144380 20 C 3.985330 7.619286 9.498262 4.765177 6.046809 21 C 4.700653 8.699063 10.847705 6.081532 7.032000 22 C 6.073184 9.922664 11.647350 6.966495 7.934430 23 C 6.759169 10.192561 11.235762 6.770735 7.977288 24 C 6.291674 9.293666 9.939443 5.618957 7.123232 25 C 4.977412 7.977894 8.999263 4.484629 6.108677 26 C 5.271430 2.370688 3.620220 2.358994 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658911 28 C 7.589225 4.071283 1.345338 4.035161 4.672504 29 C 7.832707 3.614266 2.349193 4.946107 5.145502 30 C 6.919362 2.344028 3.605184 4.795351 4.708694 31 C 5.605982 1.357526 4.059273 3.681915 3.680172 32 H 8.027210 6.925421 6.840176 4.788858 3.125869 33 H 6.817624 3.433987 5.039765 4.293899 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221741 35 H 2.845341 2.276341 6.218720 3.354444 4.120134 36 H 2.454349 7.240267 10.612938 6.055111 6.874780 37 H 4.424469 8.703790 11.370052 6.580963 7.283183 38 H 6.770437 10.780644 12.692957 7.986087 8.780114 39 H 7.115401 9.737013 9.783821 5.805842 7.448797 40 H 4.918650 7.365355 7.994594 3.638743 5.615850 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864408 4.503506 2.589255 5.988862 6.112948 43 H 7.354135 2.554271 4.505625 5.761816 5.435907 44 H 4.186264 2.294825 6.136808 3.358537 2.074346 45 H 3.532785 3.821734 6.767378 2.726184 2.042325 46 H 4.196415 4.643690 5.470437 2.617546 5.175022 47 H 3.436247 4.390957 6.571114 3.936941 5.960281 48 H 4.593224 3.475724 4.882339 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421706 0.000000 9 N 9.140540 11.220736 7.629018 0.000000 10 C 1.317434 1.358423 5.724886 9.903778 0.000000 11 C 2.200994 1.318668 5.659998 11.303662 2.087024 12 C 2.437581 3.602458 3.365349 10.022219 3.475125 13 C 3.303477 4.415654 2.969721 10.005795 4.296300 14 C 4.612443 5.899011 2.477097 10.046993 5.730592 15 C 5.741401 6.934307 3.180425 10.373506 6.784850 16 C 4.718834 6.436027 1.300248 8.886053 5.988513 17 C 6.051455 8.058606 2.302734 7.749849 7.363962 18 C 5.247950 7.370251 1.381593 6.857718 6.549597 19 C 8.214361 10.353464 6.488914 1.157220 9.063292 20 C 5.621249 7.855843 2.467294 5.384142 6.838736 21 C 6.523830 8.771604 3.729672 4.825820 7.696237 22 C 7.239431 9.484548 4.874556 3.504900 8.302526 23 C 7.161407 9.367054 5.086923 2.591465 8.131478 24 C 6.346313 8.511989 4.253891 3.506461 7.319870 25 C 5.523821 7.717470 2.875533 4.827909 6.632516 26 C 4.034173 4.378970 4.429816 11.345656 4.667258 27 C 4.409650 4.486982 5.192895 11.526335 4.793371 28 C 5.493273 5.065067 6.538874 12.842709 5.642464 29 C 6.183161 5.524653 7.208200 13.923980 6.315792 30 C 5.922270 5.433302 6.683942 13.784521 6.220324 31 C 4.914845 4.879247 5.358007 12.559792 5.444256 32 H 2.098004 2.150684 6.344545 9.601179 1.080948 33 H 3.229866 2.145189 6.157195 12.251864 3.146155 34 H 3.230469 5.010922 1.933013 8.156675 4.366454 35 H 5.091319 6.136742 3.316961 10.938493 6.148907 36 H 6.924944 8.953037 3.344976 7.700963 8.222036 37 H 6.892903 9.094236 4.065643 5.629524 8.089910 38 H 8.066765 10.291198 5.831111 3.485881 9.097236 39 H 6.604228 8.657386 4.894092 3.488858 7.457309 40 H 5.119168 7.208107 2.530724 5.641237 6.206012 41 H 4.202002 4.550501 4.944996 10.729444 4.595769 42 H 7.129340 6.249634 8.280943 14.926807 7.140282 43 H 6.715142 6.103019 7.438729 14.689736 6.986881 44 H 3.263698 3.958505 4.077600 10.951249 4.120688 45 H 2.520374 4.181392 2.755490 9.195459 3.746158 46 H 5.635922 6.957627 3.005709 9.656280 6.662360 47 H 6.638055 7.923500 3.472889 10.549278 7.743676 48 H 6.092839 6.951968 4.187346 11.338539 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386885 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976453 2.526699 1.506845 2.481719 17 C 7.236348 4.808040 4.826090 3.916754 4.665897 18 C 6.680744 4.390958 4.277090 3.673236 4.351178 19 C 10.349752 8.951817 8.927776 8.921265 9.276828 20 C 7.383732 5.363036 5.287829 4.937675 5.488936 21 C 8.362290 6.396935 6.525167 6.143799 6.775064 22 C 9.233752 7.471598 7.589846 7.341022 7.892038 23 C 9.233188 7.660970 7.624630 7.539663 7.941803 24 C 8.356041 6.823520 6.599963 6.600226 6.884443 25 C 7.388634 5.631533 5.348164 5.240419 5.573909 26 C 3.311828 2.515273 1.525467 2.537206 2.998823 27 C 3.728502 3.582608 2.535950 3.621158 3.663563 28 C 4.389203 4.717837 3.805916 4.764106 4.653949 29 C 4.697244 5.075127 4.347948 5.118541 5.094458 30 C 4.367901 4.385602 3.844190 4.417131 4.637186 31 C 3.678110 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222117 6.633789 7.634828 33 H 1.080397 2.862560 3.591015 4.876494 5.919296 34 H 4.378162 2.658182 1.930824 2.489938 3.086000 35 H 4.917051 2.740302 2.164063 1.091867 2.153751 36 H 8.159784 5.769116 5.885546 4.952577 5.662550 37 H 8.604614 6.548544 6.813257 6.306125 7.047893 38 H 10.066947 8.330088 8.549214 8.270338 8.869596 39 H 8.604190 7.280111 6.942034 7.076633 7.227360 40 H 6.845694 5.148818 4.635751 4.618397 4.802842 41 H 4.016006 3.827848 2.732284 3.865169 3.817033 42 H 5.527474 6.121991 5.430737 6.168615 6.057668 43 H 5.013235 5.061998 4.689608 5.088482 5.348190 44 H 2.725999 1.089814 2.184532 2.816716 4.228148 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069619 4.220290 2.781828 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245126 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295911 6.771168 27 C 4.878295 7.245451 6.566108 10.540953 7.384107 28 C 6.127900 8.532494 7.914709 11.877407 8.761555 29 C 6.575929 8.988851 8.556218 12.919441 9.553525 30 C 5.869397 8.216844 7.963502 12.729701 9.095428 31 C 4.530376 6.859199 6.612005 11.484816 7.766191 32 H 6.772556 7.962722 7.060492 8.854789 7.138072 33 H 5.741494 7.651107 7.229805 11.268225 8.081977 34 H 2.451169 4.201301 3.186770 7.100565 3.790044 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183641 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786976 6.927986 42 H 7.639253 10.054215 9.631882 13.937849 10.623509 43 H 6.509480 8.771562 8.658743 13.616885 9.865589 44 H 3.391321 5.163539 5.013871 9.865008 6.126697 45 H 2.566224 3.952370 3.545708 8.111447 4.479860 46 H 2.769556 4.794070 4.199602 8.596582 5.102674 47 H 2.685484 4.465468 4.391184 9.443546 5.585742 48 H 3.436834 5.699224 5.407531 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075599 9.032094 7.931298 6.723580 27 C 8.708501 9.616677 9.375176 8.161168 7.077493 28 C 10.088629 10.998331 10.734668 9.499887 8.439012 29 C 10.842942 11.851618 11.714371 10.535084 9.393703 30 C 10.318473 11.425879 11.450527 10.366121 9.137306 31 C 8.964455 10.094441 10.178191 9.144786 7.885519 32 H 7.904218 8.342043 8.066669 7.310030 6.814879 33 H 9.087709 10.044235 10.101190 9.207082 8.159291 34 H 5.113544 6.002991 5.845745 4.732426 3.546457 35 H 6.797439 8.066001 8.394746 7.543187 6.170654 36 H 2.929042 4.246079 5.260281 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271301 9.065231 8.692097 7.425256 6.442472 42 H 11.919789 12.917798 12.752304 11.552664 10.432636 43 H 11.041166 12.200672 12.309055 11.271463 10.010180 44 H 7.081480 8.234127 8.545223 7.775778 6.546562 45 H 5.411422 6.506040 6.802100 6.089279 4.906387 46 H 6.455912 7.444835 7.324660 6.170920 4.939785 47 H 6.780477 7.938247 8.093227 7.130924 5.817631 48 H 7.837401 8.942074 8.944595 7.837215 6.554283 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628049 6.451521 7.214103 7.222861 33 H 3.154581 3.663397 4.068295 4.068389 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044225 4.092297 36 H 7.308901 8.320945 9.602676 10.028797 9.212818 37 H 8.334124 9.147343 10.513014 11.153248 10.504686 38 H 10.051032 10.637749 12.021085 12.844286 12.372091 39 H 8.156047 8.202217 9.488772 10.616718 10.588990 40 H 5.909369 6.146846 7.486511 8.491052 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489028 5.708188 6.127789 5.421315 46 H 3.319651 3.649652 4.729930 5.436232 5.220040 47 H 4.008903 4.725182 5.635938 5.959916 5.408477 48 H 2.672602 3.194832 3.928988 4.239609 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996791 4.958487 0.000000 35 H 2.825994 7.126517 4.790437 3.490808 0.000000 36 H 7.857976 8.771445 8.579801 5.241506 5.210259 37 H 9.129039 8.364918 9.264291 5.641462 6.806731 38 H 11.025363 9.094099 10.880900 7.025235 8.932638 39 H 9.443126 7.358023 9.480500 5.016882 8.082118 40 H 7.133611 6.456014 7.577532 2.763010 5.631870 41 H 3.363282 5.287723 4.219913 3.180649 4.520109 42 H 3.383830 7.994891 4.832787 6.932983 6.050646 43 H 2.132291 8.009860 4.112022 6.554897 4.560612 44 H 2.795305 5.157569 2.687343 3.642213 2.566846 45 H 4.096929 4.596039 3.788582 2.556632 3.026863 46 H 4.243604 7.405487 6.247117 2.661312 3.059937 47 H 4.431360 8.590072 6.841757 3.892253 2.515896 48 H 3.072644 7.889574 5.747164 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821453 10.108615 7.363625 5.465911 42 H 11.090126 12.235552 13.915617 11.593433 9.509801 43 H 9.718462 11.143412 13.114939 11.547316 9.242509 44 H 6.059227 7.091791 9.038685 8.290307 6.108955 45 H 4.860862 5.513437 7.322378 6.659492 4.598428 46 H 5.801913 6.886824 8.469250 6.397740 4.060296 47 H 5.352691 6.962115 8.866995 7.550220 5.159909 48 H 6.692473 8.111261 9.929698 8.104842 5.718833 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967129 4.508142 0.000000 45 H 4.571879 7.185465 6.066507 1.770685 0.000000 46 H 3.490943 6.390435 6.053680 4.763554 4.408174 47 H 4.893985 6.873571 5.987127 4.914536 4.827102 48 H 3.557201 5.135107 4.549718 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778975007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000006 0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000000179 -0.000000091 2 9 0.000000244 0.000000709 0.000000377 3 9 0.000000051 0.000000643 0.000000135 4 8 -0.000000057 0.000000054 -0.000000004 5 7 0.000000352 -0.000000087 0.000000421 6 7 0.000000158 -0.000000174 0.000000325 7 7 0.000000527 -0.000000138 0.000000581 8 7 -0.000000114 -0.000000040 -0.000000175 9 7 -0.000000438 -0.000001465 -0.000000651 10 6 0.000000446 -0.000000394 0.000000624 11 6 0.000000390 -0.000000024 0.000000578 12 6 0.000000265 0.000000175 0.000000338 13 6 0.000000097 0.000000195 0.000000095 14 6 -0.000000050 0.000000443 -0.000000050 15 6 -0.000000182 0.000000493 -0.000000224 16 6 -0.000000100 0.000000134 -0.000000078 17 6 -0.000000108 -0.000000080 -0.000000198 18 6 -0.000000193 -0.000000263 -0.000000232 19 6 -0.000000543 -0.000001204 -0.000000757 20 6 -0.000000225 -0.000000469 -0.000000348 21 6 -0.000000243 -0.000000740 -0.000000315 22 6 -0.000000257 -0.000000920 -0.000000463 23 6 -0.000000295 -0.000001018 -0.000000493 24 6 -0.000000358 -0.000000818 -0.000000448 25 6 -0.000000275 -0.000000531 -0.000000422 26 6 0.000000174 0.000000492 0.000000176 27 6 0.000000039 0.000000473 0.000000157 28 6 0.000000161 0.000000667 0.000000165 29 6 0.000000209 0.000000865 0.000000331 30 6 0.000000234 0.000000900 0.000000398 31 6 0.000000247 0.000000686 0.000000301 32 1 0.000000415 -0.000000536 0.000000528 33 1 0.000000507 0.000000227 0.000000623 34 1 -0.000000036 -0.000000052 -0.000000054 35 1 0.000000055 0.000000502 0.000000103 36 1 -0.000000171 -0.000000178 -0.000000229 37 1 -0.000000191 -0.000000647 -0.000000274 38 1 -0.000000301 -0.000001070 -0.000000455 39 1 -0.000000428 -0.000000853 -0.000000598 40 1 -0.000000308 -0.000000433 -0.000000421 41 1 0.000000002 0.000000295 0.000000012 42 1 0.000000246 0.000001023 0.000000367 43 1 0.000000335 0.000001046 0.000000483 44 1 0.000000265 0.000000216 0.000000395 45 1 0.000000216 -0.000000004 0.000000257 46 1 -0.000000265 0.000000396 -0.000000317 47 1 -0.000000259 0.000000615 -0.000000314 48 1 -0.000000148 0.000000707 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000048 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 3.23D-11 DEPred=-1.50D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.45842085D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 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D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.682139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927006 6.670888 2 9 0 -1.997761 10.815093 2.821744 3 9 0 2.359738 9.388038 -0.061915 4 8 0 1.085620 8.421241 4.461233 5 7 0 1.126775 11.192977 5.092114 6 7 0 2.133658 10.914647 5.950913 7 7 0 2.715856 12.606061 4.574921 8 7 0 -0.490485 7.381940 6.489618 9 7 0 3.766042 4.254094 11.994203 10 6 0 3.058703 11.785202 5.601546 11 6 0 1.495621 12.200600 4.282498 12 6 0 -0.102816 10.428001 5.112367 13 6 0 -0.055580 9.191730 4.175584 14 6 0 -1.349488 8.336417 4.371341 15 6 0 -1.363226 7.113834 3.443054 16 6 0 -1.475578 7.878473 5.801366 17 6 0 -2.192676 7.231303 8.033133 18 6 0 -0.873236 7.015046 7.765428 19 6 0 2.984013 4.723220 11.281806 20 6 0 0.122016 6.432877 8.683168 21 6 0 -0.114147 6.374117 10.060768 22 6 0 0.817844 5.812387 10.915234 23 6 0 2.013705 5.303877 10.399536 24 6 0 2.264846 5.364913 9.026417 25 6 0 1.323782 5.925813 8.179831 26 6 0 0.065308 9.651162 2.725978 27 6 0 1.174693 9.300937 1.960737 28 6 0 1.276524 9.742008 0.653129 29 6 0 0.310457 10.530603 0.055137 30 6 0 -0.801527 10.887483 0.807233 31 6 0 -0.900511 10.445493 2.113002 32 1 0 4.012325 11.835266 6.108051 33 1 0 0.851270 12.602814 3.514193 34 1 0 0.925566 7.985655 5.320493 35 1 0 -2.207854 8.969396 4.137416 36 1 0 -2.742833 7.006193 8.933918 37 1 0 -1.027330 6.785497 10.475280 38 1 0 0.628412 5.772803 11.981484 39 1 0 3.192729 4.971105 8.628294 40 1 0 1.513371 5.968237 7.114578 41 1 0 1.952437 8.686510 2.392890 42 1 0 0.429438 10.854610 -0.971502 43 1 0 -1.592430 11.502722 0.395394 44 1 0 -0.928565 11.082718 4.834556 45 1 0 -0.245228 10.104496 6.142782 46 1 0 -0.478099 6.499649 3.616344 47 1 0 -2.251522 6.506138 3.627330 48 1 0 -1.372658 7.422606 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910704 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797597 0.000000 5 N 5.476902 3.880735 5.598394 2.842925 0.000000 6 N 5.963110 5.183651 6.207717 3.087816 1.352337 7 N 7.660955 5.338481 5.655329 4.492584 2.188486 8 N 2.551573 5.245162 7.420969 2.771029 4.369503 9 N 9.342946 12.664997 13.178963 9.016398 10.136699 10 C 7.242483 5.851174 6.189486 4.063201 2.083890 11 C 6.630867 4.032015 5.247011 3.805732 1.344183 12 C 4.116111 2.997935 5.823992 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875204 2.438242 3.848549 15 C 3.699056 3.806308 5.596184 2.956830 5.055582 16 C 1.735330 4.215989 7.167042 2.941137 4.273314 17 C 1.718774 6.327726 9.534452 4.992158 5.946698 18 C 2.540405 6.336003 8.794914 4.090502 5.348061 19 C 8.188604 11.554292 12.281297 7.987458 9.144364 20 C 3.985330 7.619289 9.498255 4.765171 6.046797 21 C 4.700654 8.699065 10.847697 6.081525 7.031985 22 C 6.073185 9.922665 11.647339 6.966488 7.934413 23 C 6.759169 10.192562 11.235750 6.770728 7.977273 24 C 6.291674 9.293667 9.939432 5.618952 7.123221 25 C 4.977411 7.977895 8.999255 4.484625 6.108668 26 C 5.271431 2.370688 3.620220 2.358993 3.017036 27 C 6.426983 3.619180 2.345856 2.652221 3.658912 28 C 7.589228 4.071283 1.345338 4.035161 4.672507 29 C 7.832711 3.614266 2.349193 4.946106 5.145508 30 C 6.919367 2.344028 3.605184 4.795350 4.708703 31 C 5.605986 1.357526 4.059273 3.681914 3.680180 32 H 8.027190 6.925438 6.840208 4.788860 3.125869 33 H 6.817637 3.434007 5.039723 4.293874 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221732 35 H 2.845341 2.276342 6.218725 3.354444 4.120135 36 H 2.454349 7.240271 10.612937 6.055108 6.874772 37 H 4.424470 8.703792 11.370045 6.580956 7.283168 38 H 6.770438 10.780646 12.692946 7.986078 8.780095 39 H 7.115400 9.737013 9.783808 5.805838 7.448787 40 H 4.918649 7.365357 7.994587 3.638742 5.615846 41 H 6.570626 4.507643 2.585363 2.258270 3.774904 42 H 8.864413 4.503506 2.589255 5.988862 6.112954 43 H 7.354141 2.554271 4.505625 5.761816 5.435918 44 H 4.186278 2.294824 6.136799 3.358536 2.074347 45 H 3.532779 3.821730 6.767379 2.726189 2.042324 46 H 4.196414 4.643686 5.470439 2.617550 5.175021 47 H 3.436247 4.390952 6.571118 3.936944 5.960280 48 H 4.593224 3.475715 4.882344 3.362100 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433548 6.421692 0.000000 9 N 9.140514 11.220695 7.629017 0.000000 10 C 1.317434 1.358423 5.724869 9.903736 0.000000 11 C 2.200994 1.318668 5.659989 11.303635 2.087024 12 C 2.437580 3.602458 3.365352 10.022218 3.475125 13 C 3.303483 4.415652 2.969720 10.005791 4.296304 14 C 4.612442 5.899011 2.477098 10.046992 5.730591 15 C 5.741405 6.934305 3.180426 10.373507 6.784853 16 C 4.718824 6.436021 1.300248 8.886053 5.988502 17 C 6.051432 8.058594 2.302734 7.749850 7.363939 18 C 5.247929 7.370235 1.381593 6.857718 6.549574 19 C 8.214335 10.353425 6.488913 1.157220 9.063252 20 C 5.621226 7.855819 2.467293 5.384142 6.838707 21 C 6.523798 8.771576 3.729671 4.825820 7.696199 22 C 7.239399 9.484514 4.874556 3.504900 8.302484 23 C 7.161381 9.367019 5.086922 2.591465 8.131440 24 C 6.346296 8.511959 4.253891 3.506461 7.319840 25 C 5.523806 7.717445 2.875533 4.827910 6.632492 26 C 4.034188 4.378975 4.429815 11.345650 4.667273 27 C 4.409670 4.486980 5.192892 11.526325 4.793387 28 C 5.493295 5.065070 6.538872 12.842697 5.642485 29 C 6.183182 5.524665 7.208199 13.923970 6.315816 30 C 5.922288 5.433321 6.683942 13.784514 6.220347 31 C 4.914860 4.879263 5.358008 12.559788 5.444275 32 H 2.098004 2.150684 6.344525 9.601126 1.080948 33 H 3.229865 2.145189 6.157190 12.251840 3.146155 34 H 3.230466 5.010905 1.933009 8.156669 4.366443 35 H 5.091316 6.136747 3.316960 10.938492 6.148907 36 H 6.924918 8.953025 3.344976 7.700965 8.222010 37 H 6.892867 9.094209 4.065642 5.629524 8.089870 38 H 8.066729 10.291162 5.831110 3.485880 9.097190 39 H 6.604218 8.657355 4.894091 3.488859 7.457284 40 H 5.119164 7.208088 2.530725 5.641237 6.205997 41 H 4.202020 4.550489 4.944993 10.729431 4.595780 42 H 7.129362 6.249648 8.280942 14.926796 7.140308 43 H 6.715159 6.103043 7.438730 14.689732 6.986906 44 H 3.263695 3.958508 4.077610 10.951255 4.120687 45 H 2.520368 4.181391 2.755496 9.195467 3.746154 46 H 5.635929 6.957621 3.005710 9.656282 6.662362 47 H 6.638056 7.923498 3.472891 10.549282 7.743677 48 H 6.092847 6.951969 4.187347 11.338540 6.995844 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386879 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895155 3.919049 2.562068 1.535127 0.000000 16 C 5.460380 2.976455 2.526698 1.506845 2.481720 17 C 7.236346 4.808042 4.826089 3.916754 4.665899 18 C 6.680736 4.390961 4.277089 3.673236 4.351180 19 C 10.349726 8.951817 8.927772 8.921264 9.276829 20 C 7.383719 5.363038 5.287828 4.937675 5.488937 21 C 8.362275 6.396935 6.525164 6.143799 6.775066 22 C 9.233732 7.471597 7.589842 7.341021 7.892040 23 C 9.233166 7.660971 7.624627 7.539663 7.941804 24 C 8.356020 6.823523 6.599961 6.600225 6.884444 25 C 7.388618 5.631538 5.348163 5.240418 5.573909 26 C 3.311825 2.515273 1.525467 2.537207 2.998823 27 C 3.728487 3.582607 2.535950 3.621160 3.663565 28 C 4.389192 4.717835 3.805916 4.764108 4.653951 29 C 4.697243 5.075125 4.347948 5.118543 5.094458 30 C 4.367910 4.385601 3.844191 4.417133 4.637185 31 C 3.678119 3.103677 2.557356 3.122479 3.617056 32 H 3.130481 4.461632 5.222122 6.633788 7.634833 33 H 1.080397 2.862560 3.591004 4.876492 5.919287 34 H 4.378145 2.658184 1.930824 2.489939 3.086003 35 H 4.917057 2.740300 2.164063 1.091867 2.153751 36 H 8.159783 5.769117 5.885546 4.952577 5.662552 37 H 8.604601 6.548542 6.813254 6.306125 7.047896 38 H 10.066926 8.330086 8.549210 8.270338 8.869598 39 H 8.604168 7.280115 6.942033 7.076632 7.227360 40 H 6.845680 5.148825 4.635752 4.618397 4.802842 41 H 4.015984 3.827846 2.732284 3.865170 3.817037 42 H 5.527473 6.121989 5.430737 6.168617 6.057669 43 H 5.013250 5.061997 4.689609 5.088483 5.348187 44 H 2.726004 1.089814 2.184532 2.816720 4.228150 45 H 3.299221 1.089354 2.176919 2.735598 4.181209 46 H 6.069610 4.220292 2.781828 2.168653 1.091192 47 H 6.848154 4.712035 3.512143 2.171897 1.091935 48 H 5.883317 4.245124 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764202 10.295905 6.771165 27 C 4.878295 7.245450 6.566105 10.540943 7.384102 28 C 6.127901 8.532494 7.914707 11.877396 8.761550 29 C 6.575930 8.988853 8.556217 12.919432 9.553522 30 C 5.869399 8.216847 7.963503 12.729695 9.095427 31 C 4.530377 6.859202 6.612006 11.484812 7.766191 32 H 6.772543 7.962691 7.060462 8.854738 7.138034 33 H 5.741496 7.651114 7.229804 11.268204 8.081969 34 H 2.451166 4.201297 3.186765 7.100559 3.790038 35 H 2.120158 4.265889 4.331646 9.799378 5.703163 36 H 3.489942 1.079241 2.204732 6.597069 2.932393 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859627 5.067074 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631879 2.673226 3.401334 40 H 3.782505 4.021674 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296219 9.786964 6.927979 42 H 7.639255 10.054217 9.631882 13.937839 10.623506 43 H 6.509483 8.771566 8.658746 13.616882 9.865589 44 H 3.391332 5.163552 5.013884 9.865015 6.126708 45 H 2.566223 3.952369 3.545712 8.111455 4.479867 46 H 2.769556 4.794071 4.199603 8.596583 5.102676 47 H 2.685484 4.465471 4.391186 9.443550 5.585745 48 H 3.436835 5.699226 5.407532 10.257522 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075594 9.032089 7.931294 6.723578 27 C 8.708495 9.616669 9.375168 8.161161 7.077487 28 C 10.088624 10.998323 10.734659 9.499878 8.439006 29 C 10.842938 11.851612 11.714364 10.535077 9.393699 30 C 10.318472 11.425876 11.450523 10.366118 9.137303 31 C 8.964455 10.094439 10.178188 9.144784 7.885518 32 H 7.904169 8.341989 8.066621 7.309994 6.814849 33 H 9.087702 10.044223 10.101173 9.207063 8.159276 34 H 5.113537 6.002984 5.845738 4.732423 3.546454 35 H 6.797439 8.066000 8.394745 7.543186 6.170654 36 H 2.929045 4.246082 5.260283 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271292 9.065221 8.692086 7.425246 6.442464 42 H 11.919785 12.917792 12.752296 11.552656 10.432631 43 H 11.041167 12.200671 12.309052 11.271461 10.010179 44 H 7.081489 8.234135 8.545231 7.775787 6.546572 45 H 5.411425 6.506044 6.802108 6.089291 4.906399 46 H 6.455913 7.444836 7.324661 6.170920 4.939786 47 H 6.780481 7.938252 8.093230 7.130926 5.817632 48 H 7.837403 8.942075 8.944596 7.837215 6.554283 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638055 5.628072 6.451551 7.214135 7.222890 33 H 3.154563 3.663362 4.068261 4.068367 3.605792 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761200 4.036021 4.987793 5.044230 4.092301 36 H 7.308901 8.320944 9.602676 10.028799 9.212822 37 H 8.334121 9.147338 10.513009 11.153245 10.504685 38 H 10.051027 10.637740 12.021076 12.844279 12.372088 39 H 8.156043 8.202209 9.488763 10.616710 10.588985 40 H 5.909368 6.146842 7.486506 8.491048 8.327084 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735551 3.982119 4.913680 4.968184 4.034053 45 H 3.460707 4.489029 5.708189 6.127787 5.421312 46 H 3.319649 3.649653 4.729930 5.436230 5.220037 47 H 4.008903 4.725185 5.635941 5.959917 5.408475 48 H 2.672601 3.194835 3.928992 4.239610 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482888 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996782 4.958467 0.000000 35 H 2.825997 7.126516 4.790446 3.490807 0.000000 36 H 7.857979 8.771410 8.579811 5.241501 5.210259 37 H 9.129039 8.364866 9.264289 5.641454 6.806730 38 H 11.025360 9.094039 10.880888 7.025227 8.932637 39 H 9.443123 7.357994 9.480477 5.016880 8.082117 40 H 7.133611 6.455997 7.577516 2.763011 5.631870 41 H 3.363282 5.287743 4.219873 3.180648 4.520112 42 H 3.383830 7.994926 4.832765 6.932983 6.050651 43 H 2.132291 8.009889 4.112029 6.554897 4.560616 44 H 2.795299 5.157568 2.687352 3.642216 2.566849 45 H 4.096926 4.596034 3.788585 2.556639 3.026854 46 H 4.243601 7.405492 6.247101 2.661318 3.059937 47 H 4.431358 8.590073 6.841752 3.892256 2.515896 48 H 3.072640 7.889586 5.747152 3.761498 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743693 4.291549 4.950567 2.471003 0.000000 41 H 8.225210 8.821445 10.108604 7.363615 5.465906 42 H 11.090129 12.235549 13.915610 11.593425 9.509797 43 H 9.718467 11.143413 13.114938 11.547312 9.242508 44 H 6.059241 7.091801 9.038692 8.290316 6.108966 45 H 4.860859 5.513436 7.322380 6.659506 4.598444 46 H 5.801914 6.886826 8.469253 6.397740 4.060295 47 H 5.352693 6.962120 8.867000 7.550221 5.159909 48 H 6.692474 8.111263 9.929699 8.104841 5.718833 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472551 5.967119 4.508135 0.000000 45 H 4.571882 7.185463 6.066503 1.770685 0.000000 46 H 3.490946 6.390433 6.053676 4.763557 4.408178 47 H 4.893989 6.873573 5.987125 4.914539 4.827100 48 H 3.557207 5.135108 4.549714 4.420179 4.743269 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724398 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782662719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000008 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 4.67D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 791. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1111 588. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000225 -0.000000049 2 9 0.000000338 0.000000673 0.000000368 3 9 0.000000151 0.000000616 0.000000059 4 8 0.000000046 -0.000000003 0.000000032 5 7 0.000000069 0.000000166 0.000000235 6 7 0.000000591 -0.000000450 0.000000423 7 7 0.000000428 -0.000000127 0.000000774 8 7 -0.000000180 -0.000000067 -0.000000225 9 7 -0.000000581 -0.000001424 -0.000000800 10 6 0.000000408 -0.000000389 0.000000355 11 6 0.000000493 0.000000104 0.000000743 12 6 0.000000157 -0.000000157 0.000000265 13 6 0.000000030 0.000000423 0.000000133 14 6 0.000000034 0.000000326 0.000000024 15 6 -0.000000194 0.000000610 -0.000000161 16 6 -0.000000078 0.000000178 -0.000000081 17 6 -0.000000219 -0.000000074 -0.000000236 18 6 -0.000000142 -0.000000223 -0.000000239 19 6 -0.000000212 -0.000001361 -0.000000422 20 6 -0.000000243 -0.000000486 -0.000000253 21 6 -0.000000260 -0.000000672 -0.000000427 22 6 -0.000000307 -0.000000957 -0.000000451 23 6 -0.000000485 -0.000000953 -0.000000530 24 6 -0.000000400 -0.000000743 -0.000000638 25 6 -0.000000220 -0.000000572 -0.000000435 26 6 0.000000068 0.000000482 0.000000177 27 6 0.000000185 0.000000411 0.000000029 28 6 -0.000000036 0.000000680 0.000000349 29 6 0.000000249 0.000000883 0.000000237 30 6 0.000000340 0.000000869 0.000000367 31 6 0.000000103 0.000000730 0.000000392 32 1 0.000000405 -0.000000562 0.000000466 33 1 0.000000442 0.000000322 0.000000675 34 1 -0.000000062 -0.000000070 -0.000000095 35 1 0.000000018 0.000000545 0.000000062 36 1 -0.000000138 -0.000000205 -0.000000218 37 1 -0.000000190 -0.000000655 -0.000000262 38 1 -0.000000303 -0.000001104 -0.000000416 39 1 -0.000000380 -0.000000859 -0.000000578 40 1 -0.000000292 -0.000000388 -0.000000409 41 1 -0.000000018 0.000000311 0.000000009 42 1 0.000000235 0.000001020 0.000000396 43 1 0.000000315 0.000001053 0.000000501 44 1 0.000000296 0.000000269 0.000000399 45 1 0.000000215 -0.000000037 0.000000297 46 1 -0.000000243 0.000000380 -0.000000331 47 1 -0.000000250 0.000000592 -0.000000314 48 1 -0.000000132 0.000000671 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000080 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.59D-11 DEPred=-7.68D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.49484162D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 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D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.735669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927002 6.670883 2 9 0 -1.997744 10.815108 2.821767 3 9 0 2.359726 9.388033 -0.061925 4 8 0 1.085627 8.421224 4.461227 5 7 0 1.126785 11.192979 5.092101 6 7 0 2.133710 10.914630 5.950846 7 7 0 2.715827 12.606098 4.574885 8 7 0 -0.490484 7.381936 6.489621 9 7 0 3.766023 4.254096 11.994226 10 6 0 3.058730 11.785207 5.601465 11 6 0 1.495583 12.200634 4.282504 12 6 0 -0.102796 10.427985 5.112378 13 6 0 -0.055569 9.191722 4.175587 14 6 0 -1.349480 8.336414 4.371342 15 6 0 -1.363220 7.113831 3.443055 16 6 0 -1.475575 7.878470 5.801366 17 6 0 -2.192682 7.231297 8.033129 18 6 0 -0.873240 7.015041 7.765429 19 6 0 2.983996 4.723221 11.281826 20 6 0 0.122008 6.432873 8.683173 21 6 0 -0.114171 6.374091 10.060769 22 6 0 0.817817 5.812363 10.915240 23 6 0 2.013692 5.303877 10.399552 24 6 0 2.264849 5.364934 9.026436 25 6 0 1.323789 5.925832 8.179846 26 6 0 0.065315 9.651161 2.725983 27 6 0 1.174693 9.300932 1.960734 28 6 0 1.276519 9.742008 0.653127 29 6 0 0.310454 10.530613 0.055144 30 6 0 -0.801522 10.887497 0.807249 31 6 0 -0.900501 10.445502 2.113017 32 1 0 4.012375 11.835264 6.107927 33 1 0 0.851193 12.602869 3.514243 34 1 0 0.925575 7.985638 5.320488 35 1 0 -2.207844 8.969395 4.137415 36 1 0 -2.742842 7.006186 8.933912 37 1 0 -1.027365 6.785452 10.475276 38 1 0 0.628371 5.772762 11.981487 39 1 0 3.192743 4.971144 8.628320 40 1 0 1.513390 5.968272 7.114595 41 1 0 1.952435 8.686497 2.392879 42 1 0 0.429431 10.854623 -0.971494 43 1 0 -1.592423 11.502744 0.395418 44 1 0 -0.928558 11.082696 4.834590 45 1 0 -0.245181 10.104471 6.142794 46 1 0 -0.478097 6.499642 3.616348 47 1 0 -2.251519 6.506139 3.627327 48 1 0 -1.372647 7.422602 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650613 4.233874 4.797599 0.000000 5 N 5.476915 3.880706 5.598389 2.842942 0.000000 6 N 5.963156 5.183623 6.207656 3.087801 1.352338 7 N 7.660967 5.338429 5.655330 4.492621 2.188487 8 N 2.551573 5.245155 7.420976 2.771034 4.369516 9 N 9.342946 12.664987 13.178990 9.016405 10.136716 10 C 7.242522 5.851132 6.189430 4.063208 2.083890 11 C 6.630863 4.031968 5.247050 3.805777 1.344183 12 C 4.116112 2.997931 5.823996 2.421454 1.448273 13 C 4.044528 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994220 5.875200 2.438242 3.848551 15 C 3.699052 3.806320 5.596178 2.956824 5.055583 16 C 1.735330 4.215983 7.167043 2.941141 4.273324 17 C 1.718774 6.327716 9.534455 4.992166 5.946716 18 C 2.540405 6.335994 8.794921 4.090509 5.348079 19 C 8.188604 11.554282 12.281323 7.987466 9.144381 20 C 3.985330 7.619279 9.498269 4.765179 6.046816 21 C 4.700652 8.699059 10.847717 6.081541 7.032021 22 C 6.073184 9.922658 11.647363 6.966503 7.934446 23 C 6.759169 10.192552 11.235772 6.770735 7.977291 24 C 6.291676 9.293654 9.939448 5.618950 7.123221 25 C 4.977414 7.977882 8.999266 4.484621 6.108667 26 C 5.271429 2.370688 3.620220 2.358994 3.017023 27 C 6.426981 3.619180 2.345856 2.652223 3.658907 28 C 7.589224 4.071282 1.345339 4.035162 4.672496 29 C 7.832704 3.614266 2.349193 4.946108 5.145489 30 C 6.919359 2.344028 3.605184 4.795351 4.708677 31 C 5.605980 1.357526 4.059273 3.681915 3.680156 32 H 8.027243 6.925395 6.840122 4.788856 3.125870 33 H 6.817610 3.433956 5.039824 4.293937 2.133865 34 H 4.129608 4.774443 5.744029 0.976566 3.221751 35 H 2.845342 2.276341 6.218715 3.354444 4.120133 36 H 2.454349 7.240261 10.612940 6.055115 6.874791 37 H 4.424467 8.703790 11.370067 6.580978 7.283215 38 H 6.770436 10.780641 12.692973 7.986097 8.780138 39 H 7.115403 9.736998 9.783823 5.805829 7.448776 40 H 4.918654 7.365341 7.994592 3.638725 5.615826 41 H 6.570628 4.507643 2.585363 2.258271 3.774910 42 H 8.864404 4.503506 2.589255 5.988863 6.112934 43 H 7.354130 2.554271 4.505625 5.761816 5.435888 44 H 4.186250 2.294824 6.136820 3.358537 2.074345 45 H 3.532801 3.821741 6.767376 2.726177 2.042326 46 H 4.196410 4.643698 5.470442 2.617543 5.175026 47 H 3.436243 4.390961 6.571110 3.936939 5.960282 48 H 4.593223 3.475735 4.882332 3.362089 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433577 6.421722 0.000000 9 N 9.140548 11.220761 7.629018 0.000000 10 C 1.317434 1.358423 5.724905 9.903801 0.000000 11 C 2.200994 1.318668 5.660007 11.303673 2.087024 12 C 2.437582 3.602459 3.365341 10.022200 3.475126 13 C 3.303468 4.415658 2.969720 10.005790 4.296295 14 C 4.612445 5.899013 2.477097 10.046993 5.730593 15 C 5.741395 6.934311 3.180427 10.373512 6.784846 16 C 4.718851 6.436037 1.300248 8.886054 5.988529 17 C 6.051489 8.058623 2.302734 7.749850 7.363994 18 C 5.247977 7.370271 1.381593 6.857718 6.549627 19 C 8.214371 10.353489 6.488915 1.157220 9.063318 20 C 5.621273 7.855866 2.467294 5.384142 6.838767 21 C 6.523874 8.771643 3.729673 4.825820 7.696289 22 C 7.239469 9.484586 4.874558 3.504900 8.302575 23 C 7.161421 9.367079 5.086923 2.591465 8.131505 24 C 6.346304 8.512000 4.253890 3.506461 7.319875 25 C 5.523814 7.717478 2.875532 4.827910 6.632521 26 C 4.034148 4.378961 4.429816 11.345655 4.667235 27 C 4.409618 4.486982 5.192897 11.526340 4.793344 28 C 5.493236 5.065057 6.538876 12.842715 5.642427 29 C 6.183125 5.524628 7.208201 13.923983 6.315751 30 C 5.922239 5.433269 6.683940 13.784518 6.220284 31 C 4.914819 4.879221 5.358005 12.559787 5.444226 32 H 2.098004 2.150684 6.344569 9.601214 1.080948 33 H 3.229866 2.145188 6.157201 12.251872 3.146155 34 H 3.230470 5.010946 1.933017 8.156674 4.366466 35 H 5.091322 6.136735 3.316960 10.938492 6.148905 36 H 6.924982 8.953055 3.344975 7.700964 8.222072 37 H 6.892966 9.094285 4.065646 5.629524 8.089978 38 H 8.066814 10.291244 5.831112 3.485881 9.097297 39 H 6.604200 8.657385 4.894090 3.488859 7.457296 40 H 5.119137 7.208100 2.530721 5.641237 6.205994 41 H 4.201972 4.550515 4.945001 10.729453 4.595749 42 H 7.129302 6.249607 8.280944 14.926812 7.140237 43 H 6.715112 6.102979 7.438726 14.689731 6.986841 44 H 3.263703 3.958502 4.077580 10.951222 4.120690 45 H 2.520381 4.181392 2.755478 9.195428 3.746163 46 H 5.635915 6.957639 3.005710 9.656287 6.662359 47 H 6.638055 7.923503 3.472894 10.549290 7.743676 48 H 6.092823 6.951965 4.187347 11.338544 6.995821 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386894 1.551823 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895167 3.919047 2.562067 1.535127 0.000000 16 C 5.460386 2.976450 2.526699 1.506845 2.481719 17 C 7.236352 4.808038 4.826091 3.916753 4.665896 18 C 6.680753 4.390951 4.277090 3.673236 4.351179 19 C 10.349763 8.951799 8.927771 8.921266 9.276834 20 C 7.383743 5.363025 5.287828 4.937675 5.488939 21 C 8.362311 6.396934 6.525171 6.143801 6.775064 22 C 9.233772 7.471593 7.589848 7.341023 7.892040 23 C 9.233199 7.660954 7.624626 7.539663 7.941808 24 C 8.356042 6.823494 6.599953 6.600225 6.884451 25 C 7.388634 5.631508 5.348154 5.240417 5.573916 26 C 3.311832 2.515273 1.525466 2.537206 2.998825 27 C 3.728520 3.582610 2.535951 3.621157 3.663562 28 C 4.389215 4.717838 3.805916 4.764104 4.653948 29 C 4.697241 5.075128 4.347948 5.118540 5.094460 30 C 4.367885 4.385602 3.844190 4.417130 4.637190 31 C 3.678095 3.103677 2.557356 3.122478 3.617063 32 H 3.130480 4.461634 5.222109 6.633790 7.634821 33 H 1.080397 2.862560 3.591033 4.876497 5.919310 34 H 4.378186 2.658180 1.930824 2.489940 3.085998 35 H 4.917044 2.740304 2.164064 1.091867 2.153751 36 H 8.159787 5.769114 5.885547 4.952576 5.662549 37 H 8.604643 6.548553 6.813267 6.306128 7.047891 38 H 10.066972 8.330088 8.549219 8.270340 8.869596 39 H 8.604184 7.280078 6.942020 7.076631 7.227370 40 H 6.845684 5.148783 4.635734 4.618394 4.802853 41 H 4.016037 3.827850 2.732285 3.865168 3.817030 42 H 5.527470 6.121992 5.430737 6.168614 6.057670 43 H 5.013210 5.061997 4.689608 5.088481 5.348195 44 H 2.725993 1.089814 2.184531 2.816707 4.228143 45 H 3.299217 1.089354 2.176917 2.735608 4.181212 46 H 6.069636 4.220289 2.781829 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883325 4.245126 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434246 2.792679 24 C 5.541634 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869723 6.254606 5.764203 10.295909 6.771167 27 C 4.878296 7.245453 6.566111 10.540957 7.384111 28 C 6.127900 8.532494 7.914711 11.877413 8.761559 29 C 6.575928 8.988850 8.556218 12.919444 9.553527 30 C 5.869395 8.216840 7.963500 12.729699 9.095426 31 C 4.530374 6.859196 6.612002 11.484811 7.766188 32 H 6.772576 7.962766 7.060530 8.854826 7.138114 33 H 5.741492 7.651098 7.229805 11.268233 8.081980 34 H 2.451173 4.201307 3.186775 7.100565 3.790046 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820894 2.742412 2.723919 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183640 5.870720 4.631880 2.673226 3.401334 40 H 3.782504 4.021679 2.686133 4.591149 2.147611 41 H 4.901219 7.149267 6.296229 9.786985 6.927993 42 H 7.639252 10.054213 9.631883 13.937853 10.623511 43 H 6.509477 8.771557 8.658740 13.616881 9.865585 44 H 3.391305 5.163520 5.013850 9.864981 6.126674 45 H 2.566228 3.952374 3.545699 8.111417 4.479842 46 H 2.769554 4.794067 4.199601 8.596588 5.102676 47 H 2.685485 4.465468 4.391187 9.443558 5.585748 48 H 3.436835 5.699224 5.407532 10.257525 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075602 9.032093 7.931292 6.723574 27 C 8.708510 9.616686 9.375181 8.161168 7.077491 28 C 10.088638 10.998340 10.734674 9.499888 8.439012 29 C 10.842948 11.851623 11.714374 10.535082 9.393701 30 C 10.318475 11.425880 11.450525 10.366116 9.137300 31 C 8.964456 10.094440 10.178187 9.144778 7.885512 32 H 7.904286 8.342109 8.066709 7.310041 6.814890 33 H 9.087718 10.044244 10.101197 9.207084 8.159291 34 H 5.113553 6.002998 5.845745 4.732419 3.546449 35 H 6.797440 8.066002 8.394745 7.543185 6.170652 36 H 2.929038 4.246077 5.260282 5.270601 4.274724 37 H 1.083954 2.131940 3.383611 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271314 9.065244 8.692105 7.425258 6.442473 42 H 11.919795 12.917804 12.752308 11.552664 10.432635 43 H 11.041165 12.200670 12.309050 11.271456 10.010173 44 H 7.081464 8.234108 8.545197 7.775745 6.546529 45 H 5.411416 6.506027 6.802073 6.089240 4.906350 46 H 6.455910 7.444835 7.324665 6.170929 4.939794 47 H 6.780478 7.938251 8.093237 7.130940 5.817646 48 H 7.837401 8.942075 8.944599 7.837220 6.554288 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638007 5.628010 6.451470 7.214050 7.222815 33 H 3.154606 3.663446 4.068343 4.068416 3.605799 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761195 4.036014 4.987783 5.044220 4.092293 36 H 7.308900 8.320947 9.602676 10.028795 9.212815 37 H 8.334134 9.147356 10.513026 11.153257 10.504691 38 H 10.051038 10.637761 12.021096 12.844294 12.372094 39 H 8.156037 8.202213 9.488770 10.616714 10.588982 40 H 5.909358 6.146838 7.486505 8.491046 8.327077 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982135 4.913699 4.968204 4.034069 45 H 3.460708 4.489025 5.708187 6.127790 5.421318 46 H 3.319656 3.649657 4.729935 5.436240 5.220049 47 H 4.008904 4.725180 5.635935 5.959915 5.408478 48 H 2.672602 3.194826 3.928984 4.239610 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482831 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996800 4.958516 0.000000 35 H 2.825991 7.126517 4.790426 3.490810 0.000000 36 H 7.857972 8.771495 8.579788 5.241512 5.210259 37 H 9.129044 8.365005 9.264303 5.641477 6.806734 38 H 11.025365 9.094180 10.880912 7.025245 8.932640 39 H 9.443115 7.358010 9.480500 5.016869 8.082115 40 H 7.133600 6.455996 7.577527 2.762989 5.631867 41 H 3.363282 5.287690 4.219972 3.180651 4.520106 42 H 3.383830 7.994832 4.832813 6.932984 6.050641 43 H 2.132291 8.009813 4.112007 6.554897 4.560608 44 H 2.795311 5.157573 2.687333 3.642208 2.566839 45 H 4.096932 4.596046 3.788576 2.556622 3.026878 46 H 4.243611 7.405482 6.247145 2.661310 3.059937 47 H 4.431362 8.590071 6.841764 3.892254 2.515895 48 H 3.072651 7.889555 5.747181 3.761490 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743700 4.291549 4.950568 2.471003 0.000000 41 H 8.225217 8.821470 10.108631 7.363623 5.465905 42 H 11.090124 12.235561 13.915625 11.593431 9.509797 43 H 9.718456 11.143414 13.114939 11.547307 9.242500 44 H 6.059208 7.091784 9.038671 8.290270 6.108917 45 H 4.860866 5.513447 7.322372 6.659445 4.598381 46 H 5.801909 6.886819 8.469249 6.397753 4.060309 47 H 5.352690 6.962110 8.866995 7.550241 5.159931 48 H 6.692472 8.111260 9.929698 8.104849 5.718841 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472566 5.967140 4.508149 0.000000 45 H 4.571874 7.185466 6.066512 1.770685 0.000000 46 H 3.490945 6.390443 6.053688 4.763550 4.408171 47 H 4.893982 6.873570 5.987129 4.914528 4.827107 48 H 3.557192 5.135108 4.549727 4.420182 4.743276 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724396 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779999403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000013 -0.000006 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2266 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3494 3345. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000183 -0.000000103 2 9 0.000000080 0.000000784 0.000000438 3 9 -0.000000090 0.000000698 0.000000277 4 8 -0.000000152 0.000000203 -0.000000212 5 7 0.000000661 -0.000000440 0.000000847 6 7 -0.000000071 -0.000000304 0.000000123 7 7 0.000000626 -0.000000220 0.000000651 8 7 -0.000000011 -0.000000157 -0.000000097 9 7 -0.000000362 -0.000001518 -0.000000608 10 6 0.000000362 -0.000000098 0.000000557 11 6 0.000000347 0.000000171 0.000000322 12 6 0.000000308 0.000000615 0.000000445 13 6 0.000000195 -0.000000149 0.000000147 14 6 -0.000000111 0.000000474 -0.000000147 15 6 -0.000000167 0.000000375 -0.000000325 16 6 -0.000000108 0.000000207 -0.000000091 17 6 0.000000043 -0.000000154 -0.000000088 18 6 -0.000000255 -0.000000204 -0.000000228 19 6 -0.000000561 -0.000001197 -0.000000740 20 6 -0.000000213 -0.000000512 -0.000000507 21 6 -0.000000190 -0.000000679 -0.000000228 22 6 -0.000000463 -0.000000857 -0.000000348 23 6 -0.000000217 -0.000001054 -0.000000584 24 6 -0.000000260 -0.000000884 -0.000000487 25 6 -0.000000491 -0.000000485 -0.000000406 26 6 0.000000226 0.000000455 0.000000195 27 6 -0.000000137 0.000000539 0.000000279 28 6 0.000000412 0.000000628 -0.000000183 29 6 0.000000159 0.000000833 0.000000517 30 6 0.000000119 0.000000918 0.000000415 31 6 0.000000442 0.000000600 0.000000113 32 1 0.000000361 -0.000000575 0.000000561 33 1 0.000000484 0.000000182 0.000000635 34 1 -0.000000127 0.000000016 -0.000000056 35 1 0.000000118 0.000000478 0.000000125 36 1 -0.000000228 -0.000000154 -0.000000249 37 1 -0.000000168 -0.000000642 -0.000000289 38 1 -0.000000279 -0.000001072 -0.000000471 39 1 -0.000000434 -0.000000853 -0.000000594 40 1 -0.000000292 -0.000000434 -0.000000411 41 1 0.000000047 0.000000259 0.000000047 42 1 0.000000272 0.000001026 0.000000339 43 1 0.000000365 0.000001038 0.000000475 44 1 0.000000360 0.000000204 0.000000465 45 1 0.000000163 -0.000000058 0.000000202 46 1 -0.000000268 0.000000418 -0.000000298 47 1 -0.000000258 0.000000648 -0.000000301 48 1 -0.000000170 0.000000748 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001518 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000076 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.55D-11 DEPred=-4.74D-11 R=-5.38D-01 Trust test=-5.38D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-8.80197781D-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= 2.84207048D-03 Quartic linear search produced a step of -0.71919. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 -0.00000 0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 -0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 -0.00000 0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A57 2.09327 0.00000 -0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A63 2.10719 0.00000 0.00000 -0.00000 0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 -0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 -0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 -0.00000 0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 0.00000 2.06186 A76 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 -0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 -0.00000 0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00695 -0.00000 -0.00000 0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 0.00000 -3.11388 D5 1.25574 0.00000 0.00001 -0.00000 0.00000 1.25575 D6 -0.85315 0.00000 0.00000 -0.00000 0.00000 -0.85315 D7 -2.95111 -0.00000 0.00000 -0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11651 0.00000 0.00000 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0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.754646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927000 6.670883 2 9 0 -1.997758 10.815098 2.821752 3 9 0 2.359728 9.388041 -0.061924 4 8 0 1.085623 8.421237 4.461226 5 7 0 1.126780 11.192972 5.092114 6 7 0 2.133672 10.914632 5.950900 7 7 0 2.715855 12.606063 4.574923 8 7 0 -0.490483 7.381938 6.489617 9 7 0 3.766036 4.254104 11.994216 10 6 0 3.058714 11.785191 5.601533 11 6 0 1.495617 12.200605 4.282508 12 6 0 -0.102810 10.427995 5.112369 13 6 0 -0.055577 9.191728 4.175582 14 6 0 -1.349485 8.336415 4.371339 15 6 0 -1.363223 7.113832 3.443051 16 6 0 -1.475576 7.878470 5.801363 17 6 0 -2.192677 7.231298 8.033128 18 6 0 -0.873235 7.015044 7.765426 19 6 0 2.984008 4.723228 11.281817 20 6 0 0.122015 6.432878 8.683168 21 6 0 -0.114153 6.374115 10.060767 22 6 0 0.817836 5.812387 10.915236 23 6 0 2.013702 5.303883 10.399544 24 6 0 2.264848 5.364923 9.026425 25 6 0 1.323786 5.925820 8.179836 26 6 0 0.065308 9.651163 2.725977 27 6 0 1.174689 9.300937 1.960731 28 6 0 1.276517 9.742011 0.653124 29 6 0 0.310450 10.530609 0.055136 30 6 0 -0.801531 10.887490 0.807237 31 6 0 -0.900511 10.445497 2.113006 32 1 0 4.012341 11.835248 6.108028 33 1 0 0.851258 12.602829 3.514215 34 1 0 0.925571 7.985650 5.320487 35 1 0 -2.207851 8.969394 4.137414 36 1 0 -2.742835 7.006187 8.933913 37 1 0 -1.027340 6.785489 10.475276 38 1 0 0.628399 5.772799 11.981486 39 1 0 3.192736 4.971119 8.628306 40 1 0 1.513380 5.968247 7.114584 41 1 0 1.952433 8.686508 2.392880 42 1 0 0.429428 10.854618 -0.971502 43 1 0 -1.592434 11.502731 0.395402 44 1 0 -0.928560 11.082714 4.834564 45 1 0 -0.245218 10.104485 6.142783 46 1 0 -0.478096 6.499648 3.616339 47 1 0 -2.251519 6.506136 3.627327 48 1 0 -1.372656 7.422605 2.396451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476904 3.880732 5.598397 2.842926 0.000000 6 N 5.963118 5.183647 6.207708 3.087807 1.352338 7 N 7.660957 5.338475 5.655338 4.492589 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369500 9 N 9.342946 12.664995 13.178981 9.016405 10.136695 10 C 7.242490 5.851169 6.189480 4.063197 2.083890 11 C 6.630867 4.032011 5.247027 3.805740 1.344183 12 C 4.116111 2.997934 5.823994 2.421453 1.448272 13 C 4.044527 2.870585 4.881464 1.406267 2.498596 14 C 2.846558 2.994220 5.875202 2.438242 3.848549 15 C 3.699054 3.806313 5.596181 2.956828 5.055582 16 C 1.735330 4.215987 7.167042 2.941139 4.273314 17 C 1.718774 6.327722 9.534454 4.992163 5.946699 18 C 2.540405 6.335999 8.794918 4.090506 5.348060 19 C 8.188604 11.554289 12.281314 7.987465 9.144359 20 C 3.985330 7.619285 9.498263 4.765177 6.046794 21 C 4.700653 8.699061 10.847706 6.081532 7.031985 22 C 6.073184 9.922661 11.647351 6.966495 7.934412 23 C 6.759169 10.192559 11.235764 6.770734 7.977269 24 C 6.291675 9.293665 9.939445 5.618956 7.123213 25 C 4.977412 7.977893 8.999265 4.484628 6.108660 26 C 5.271430 2.370688 3.620220 2.358994 3.017036 27 C 6.426982 3.619180 2.345856 2.652222 3.658914 28 C 7.589226 4.071283 1.345338 4.035162 4.672510 29 C 7.832708 3.614266 2.349193 4.946107 5.145510 30 C 6.919363 2.344028 3.605184 4.795351 4.708702 31 C 5.605983 1.357526 4.059273 3.681915 3.680179 32 H 8.027200 6.925433 6.840195 4.788852 3.125870 33 H 6.817633 3.434004 5.039754 4.293888 2.133864 34 H 4.129604 4.774444 5.744028 0.976566 3.221732 35 H 2.845340 2.276342 6.218720 3.354444 4.120135 36 H 2.454349 7.240267 10.612938 6.055112 6.874773 37 H 4.424467 8.703787 11.370053 6.580963 7.283171 38 H 6.770436 10.780641 12.692959 7.986087 8.780097 39 H 7.115401 9.737012 9.783823 5.805841 7.448777 40 H 4.918652 7.365356 7.994596 3.638742 5.615834 41 H 6.570626 4.507643 2.585363 2.258270 3.774908 42 H 8.864409 4.503506 2.589255 5.988862 6.112956 43 H 7.354136 2.554271 4.505625 5.761816 5.435916 44 H 4.186275 2.294824 6.136803 3.358537 2.074346 45 H 3.532782 3.821730 6.767380 2.726187 2.042325 46 H 4.196414 4.643690 5.470437 2.617548 5.175020 47 H 3.436244 4.390957 6.571114 3.936942 5.960280 48 H 4.593222 3.475722 4.882340 3.362098 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433546 6.421693 0.000000 9 N 9.140510 11.220696 7.629018 0.000000 10 C 1.317434 1.358422 5.724869 9.903736 0.000000 11 C 2.200994 1.318668 5.659989 11.303634 2.087024 12 C 2.437581 3.602458 3.365347 10.022212 3.475125 13 C 3.303478 4.415654 2.969720 10.005794 4.296300 14 C 4.612440 5.899011 2.477098 10.046994 5.730589 15 C 5.741399 6.934307 3.180428 10.373513 6.784848 16 C 4.718825 6.436022 1.300248 8.886054 5.988504 17 C 6.051439 8.058596 2.302734 7.749849 7.363946 18 C 5.247931 7.370236 1.381593 6.857718 6.549577 19 C 8.214331 10.353426 6.488915 1.157220 9.063252 20 C 5.621225 7.855820 2.467294 5.384142 6.838708 21 C 6.523804 8.771580 3.729671 4.825820 7.696207 22 C 7.239403 9.484518 4.874556 3.504900 8.302491 23 C 7.161378 9.367020 5.086923 2.591465 8.131440 24 C 6.346285 8.511956 4.253892 3.506461 7.319833 25 C 5.523795 7.717442 2.875534 4.827910 6.632484 26 C 4.034181 4.378977 4.429816 11.345656 4.667267 27 C 4.409660 4.486986 5.192895 11.526336 4.793381 28 C 5.493286 5.065076 6.538875 12.842710 5.642479 29 C 6.183174 5.524668 7.208201 13.923980 6.315810 30 C 5.922282 5.433319 6.683942 13.784520 6.220340 31 C 4.914854 4.879261 5.358007 12.559791 5.444269 32 H 2.098004 2.150684 6.344525 9.601127 1.080948 33 H 3.229866 2.145189 6.157190 12.251840 3.146155 34 H 3.230459 5.010908 1.933013 8.156675 4.366440 35 H 5.091316 6.136746 3.316960 10.938493 6.148907 36 H 6.924928 8.953028 3.344976 7.700962 8.222019 37 H 6.892880 9.094216 4.065642 5.629524 8.089884 38 H 8.066737 10.291168 5.831110 3.485881 9.097202 39 H 6.604200 8.657349 4.894092 3.488859 7.457271 40 H 5.119145 7.208081 2.530726 5.641237 6.205982 41 H 4.202010 4.550498 4.944997 10.729446 4.595775 42 H 7.129355 6.249651 8.280944 14.926808 7.140301 43 H 6.715154 6.103040 7.438729 14.689735 6.986900 44 H 3.263697 3.958506 4.077604 10.951245 4.120688 45 H 2.520372 4.181392 2.755487 9.195455 3.746157 46 H 5.635919 6.957622 3.005713 9.656291 6.662356 47 H 6.638051 7.923500 3.472892 10.549287 7.743673 48 H 6.092840 6.951971 4.187349 11.338547 6.995838 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976453 2.526699 1.506845 2.481720 17 C 7.236344 4.808040 4.826090 3.916754 4.665898 18 C 6.680735 4.390956 4.277090 3.673236 4.351181 19 C 10.349725 8.951810 8.927774 8.921267 9.276835 20 C 7.383717 5.363032 5.287828 4.937676 5.488940 21 C 8.362274 6.396930 6.525166 6.143799 6.775067 22 C 9.233732 7.471593 7.589845 7.341022 7.892043 23 C 9.233164 7.660964 7.624628 7.539664 7.941809 24 C 8.356017 6.823514 6.599961 6.600227 6.884450 25 C 7.388614 5.631528 5.348164 5.240420 5.573915 26 C 3.311832 2.515273 1.525467 2.537206 2.998823 27 C 3.728500 3.582608 2.535950 3.621158 3.663563 28 C 4.389205 4.717837 3.805916 4.764106 4.653949 29 C 4.697252 5.075127 4.347948 5.118542 5.094458 30 C 4.367914 4.385602 3.844191 4.417132 4.637187 31 C 3.678121 3.103678 2.557356 3.122479 3.617058 32 H 3.130481 4.461633 5.222117 6.633785 7.634826 33 H 1.080397 2.862560 3.591013 4.876497 5.919297 34 H 4.378150 2.658182 1.930824 2.489939 3.086002 35 H 4.917057 2.740301 2.164063 1.091867 2.153751 36 H 8.159781 5.769116 5.885546 4.952576 5.662551 37 H 8.604602 6.548540 6.813256 6.306124 7.047895 38 H 10.066927 8.330083 8.549213 8.270338 8.869600 39 H 8.604164 7.280105 6.942033 7.076634 7.227368 40 H 6.845674 5.148814 4.635751 4.618399 4.802850 41 H 4.015999 3.827848 2.732284 3.865169 3.817033 42 H 5.527482 6.121991 5.430737 6.168616 6.057668 43 H 5.013251 5.061998 4.689609 5.088483 5.348190 44 H 2.726001 1.089814 2.184533 2.816720 4.228151 45 H 3.299220 1.089354 2.176918 2.735597 4.181207 46 H 6.069615 4.220291 2.781828 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717953 3.027597 2.501118 3.716852 1.398931 22 C 5.973285 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434246 2.792679 24 C 5.541635 4.933511 3.763056 2.452704 2.418696 25 C 4.160097 3.753839 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295910 6.771167 27 C 4.878296 7.245451 6.566108 10.540953 7.384108 28 C 6.127901 8.532494 7.914709 11.877409 8.761555 29 C 6.575930 8.988851 8.556218 12.919441 9.553525 30 C 5.869398 8.216844 7.963502 12.729700 9.095427 31 C 4.530376 6.859200 6.612005 11.484814 7.766190 32 H 6.772545 7.962702 7.060467 8.854739 7.138038 33 H 5.741496 7.651109 7.229801 11.268203 8.081966 34 H 2.451170 4.201302 3.186770 7.100565 3.790044 35 H 2.120157 4.265887 4.331645 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820891 2.742416 2.723919 4.581958 2.158009 38 H 6.859626 5.067072 4.644700 2.672083 3.401621 39 H 6.183642 5.870717 4.631880 2.673226 3.401334 40 H 3.782506 4.021676 2.686133 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786978 6.927987 42 H 7.639254 10.054215 9.631883 13.937850 10.623509 43 H 6.509481 8.771562 8.658744 13.616884 9.865588 44 H 3.391328 5.163546 5.013876 9.865005 6.126699 45 H 2.566220 3.952367 3.545704 8.111443 4.479856 46 H 2.769557 4.794072 4.199606 8.596591 5.102681 47 H 2.685484 4.465469 4.391186 9.443555 5.585747 48 H 3.436835 5.699225 5.407533 10.257529 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035571 9.075598 9.032094 7.931298 6.723580 27 C 8.708501 9.616678 9.375177 8.161169 7.077494 28 C 10.088630 10.998331 10.734669 9.499888 8.439014 29 C 10.842942 11.851617 11.714372 10.535085 9.393705 30 C 10.318472 11.425877 11.450526 10.366122 9.137306 31 C 8.964454 10.094439 10.178190 9.144786 7.885520 32 H 7.904181 8.342001 8.066623 7.309985 6.814841 33 H 9.087698 10.044220 10.101171 9.207062 8.159275 34 H 5.113544 6.002991 5.845744 4.732426 3.546457 35 H 6.797437 8.065999 8.394745 7.543187 6.170655 36 H 2.929042 4.246079 5.260281 5.270598 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271302 9.065232 8.692098 7.425257 6.442473 42 H 11.919788 12.917798 12.752304 11.552665 10.432637 43 H 11.041165 12.200670 12.309054 11.271463 10.010180 44 H 7.081481 8.234126 8.545221 7.775776 6.546561 45 H 5.411417 6.506036 6.802096 6.089275 4.906384 46 H 6.455917 7.444842 7.324669 6.170930 4.939794 47 H 6.780481 7.938253 8.093235 7.130933 5.817639 48 H 7.837404 8.942078 8.944602 7.837222 6.554290 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638047 5.628061 6.451539 7.214124 7.222880 33 H 3.154580 3.663388 4.068288 4.068390 3.605805 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044227 4.092298 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334123 9.147343 10.513014 11.153247 10.504684 38 H 10.051031 10.637749 12.021085 12.844285 12.372089 39 H 8.156047 8.202218 9.488774 10.616720 10.588991 40 H 5.909370 6.146848 7.486513 8.491054 8.327088 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034056 45 H 3.460707 4.489029 5.708189 6.127789 5.421313 46 H 3.319650 3.649652 4.729929 5.436232 5.220040 47 H 4.008904 4.725183 5.635938 5.959916 5.408477 48 H 2.672602 3.194832 3.928989 4.239610 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482880 0.000000 33 H 3.112261 4.160468 0.000000 34 H 4.435466 4.996777 4.958476 0.000000 35 H 2.825995 7.126516 4.790446 3.490808 0.000000 36 H 7.857976 8.771423 8.579804 5.241507 5.210258 37 H 9.129037 8.364886 9.264284 5.641463 6.806728 38 H 11.025361 9.094056 10.880885 7.025235 8.932636 39 H 9.443126 7.357977 9.480477 5.016881 8.082119 40 H 7.133613 6.455979 7.577516 2.763009 5.631872 41 H 3.363282 5.287732 4.219899 3.180649 4.520109 42 H 3.383830 7.994914 4.832788 6.932983 6.050647 43 H 2.132291 8.009880 4.112036 6.554897 4.560613 44 H 2.795302 5.157569 2.687345 3.642214 2.566851 45 H 4.096926 4.596038 3.788583 2.556634 3.026857 46 H 4.243604 7.405482 6.247114 2.661316 3.059937 47 H 4.431360 8.590067 6.841760 3.892255 2.515896 48 H 3.072644 7.889577 5.747166 3.761496 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821454 10.108616 7.363627 5.465913 42 H 11.090127 12.235551 13.915616 11.593435 9.509804 43 H 9.718462 11.143410 13.114937 11.547317 9.242511 44 H 6.059235 7.091794 9.038684 8.290304 6.108955 45 H 4.860858 5.513433 7.322374 6.659489 4.598427 46 H 5.801914 6.886827 8.469257 6.397751 4.060305 47 H 5.352691 6.962117 8.867000 7.550230 5.159918 48 H 6.692473 8.111262 9.929702 8.104851 5.718841 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967123 4.508137 0.000000 45 H 4.571882 7.185465 6.066505 1.770685 0.000000 46 H 3.490943 6.390434 6.053679 4.763557 4.408174 47 H 4.893985 6.873572 5.987127 4.914540 4.827098 48 H 3.557202 5.135107 4.549718 4.420182 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781491497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000006 -0.000005 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000012 0.000004 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2808 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2957 2780. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000207 -0.000000092 2 9 0.000000271 0.000000706 0.000000372 3 9 0.000000075 0.000000648 0.000000132 4 8 -0.000000102 -0.000000042 -0.000000010 5 7 0.000000374 0.000000036 0.000000354 6 7 0.000000340 -0.000000378 0.000000362 7 7 0.000000439 -0.000000144 0.000000544 8 7 -0.000000160 -0.000000105 -0.000000181 9 7 -0.000000467 -0.000001503 -0.000000702 10 6 0.000000337 -0.000000377 0.000000521 11 6 0.000000401 0.000000152 0.000000662 12 6 0.000000238 0.000000083 0.000000354 13 6 0.000000087 0.000000237 0.000000141 14 6 -0.000000089 0.000000372 -0.000000091 15 6 -0.000000181 0.000000536 -0.000000201 16 6 -0.000000039 0.000000210 -0.000000109 17 6 -0.000000156 -0.000000050 -0.000000157 18 6 -0.000000147 -0.000000247 -0.000000254 19 6 -0.000000477 -0.000001209 -0.000000665 20 6 -0.000000229 -0.000000486 -0.000000329 21 6 -0.000000251 -0.000000717 -0.000000340 22 6 -0.000000253 -0.000000937 -0.000000441 23 6 -0.000000349 -0.000001012 -0.000000528 24 6 -0.000000377 -0.000000840 -0.000000482 25 6 -0.000000284 -0.000000520 -0.000000410 26 6 0.000000217 0.000000509 0.000000217 27 6 0.000000074 0.000000455 0.000000116 28 6 0.000000128 0.000000648 0.000000202 29 6 0.000000199 0.000000880 0.000000323 30 6 0.000000256 0.000000873 0.000000388 31 6 0.000000201 0.000000688 0.000000327 32 1 0.000000404 -0.000000530 0.000000528 33 1 0.000000499 0.000000230 0.000000680 34 1 -0.000000053 -0.000000010 -0.000000100 35 1 0.000000041 0.000000520 0.000000046 36 1 -0.000000159 -0.000000195 -0.000000227 37 1 -0.000000165 -0.000000623 -0.000000270 38 1 -0.000000288 -0.000001075 -0.000000449 39 1 -0.000000426 -0.000000869 -0.000000587 40 1 -0.000000310 -0.000000416 -0.000000427 41 1 0.000000010 0.000000308 0.000000024 42 1 0.000000243 0.000001022 0.000000373 43 1 0.000000328 0.000001042 0.000000490 44 1 0.000000254 0.000000167 0.000000393 45 1 0.000000252 0.000000064 0.000000296 46 1 -0.000000256 0.000000389 -0.000000311 47 1 -0.000000258 0.000000608 -0.000000319 48 1 -0.000000139 0.000000697 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000039 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.77D-11 DEPred=-1.75D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.83622638D-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= 2.84207049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.053741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927013 6.670890 2 9 0 -1.997751 10.815097 2.821753 3 9 0 2.359737 9.388033 -0.061916 4 8 0 1.085628 8.421239 4.461235 5 7 0 1.126775 11.192991 5.092101 6 7 0 2.133684 10.914659 5.950870 7 7 0 2.715825 12.606102 4.574888 8 7 0 -0.490482 7.381940 6.489623 9 7 0 3.766021 4.254064 11.994211 10 6 0 3.058710 11.785231 5.601490 11 6 0 1.495587 12.200631 4.282493 12 6 0 -0.102806 10.427998 5.112373 13 6 0 -0.055571 9.191730 4.175588 14 6 0 -1.349480 8.336417 4.371344 15 6 0 -1.363214 7.113832 3.443060 16 6 0 -1.475572 7.878476 5.801370 17 6 0 -2.192676 7.231307 8.033135 18 6 0 -0.873235 7.015047 7.765432 19 6 0 2.983996 4.723196 11.281814 20 6 0 0.122012 6.432873 8.683173 21 6 0 -0.114154 6.374109 10.060772 22 6 0 0.817832 5.812372 10.915239 23 6 0 2.013693 5.303860 10.399543 24 6 0 2.264838 5.364901 9.026424 25 6 0 1.323779 5.925807 8.179838 26 6 0 0.065315 9.651162 2.725982 27 6 0 1.174697 9.300934 1.960739 28 6 0 1.276526 9.742005 0.653130 29 6 0 0.310458 10.530601 0.055140 30 6 0 -0.801523 10.887483 0.807239 31 6 0 -0.900504 10.445494 2.113009 32 1 0 4.012345 11.835298 6.107970 33 1 0 0.851210 12.602851 3.514212 34 1 0 0.925574 7.985651 5.320495 35 1 0 -2.207845 8.969395 4.137416 36 1 0 -2.742835 7.006197 8.933920 37 1 0 -1.027338 6.785489 10.475283 38 1 0 0.628396 5.772784 11.981488 39 1 0 3.192722 4.971092 8.628303 40 1 0 1.513371 5.968235 7.114586 41 1 0 1.952441 8.686507 2.392890 42 1 0 0.429437 10.854607 -0.971499 43 1 0 -1.592426 11.502724 0.395402 44 1 0 -0.928566 11.082707 4.834575 45 1 0 -0.245199 10.104490 6.142790 46 1 0 -0.478088 6.499648 3.616354 47 1 0 -2.251511 6.506136 3.627334 48 1 0 -1.372643 7.422601 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476906 3.880715 5.598390 2.842938 0.000000 6 N 5.963137 5.183633 6.207680 3.087812 1.352338 7 N 7.660959 5.338444 5.655327 4.492610 2.188486 8 N 2.551573 5.245160 7.420972 2.771032 4.369519 9 N 9.342946 12.664999 13.178978 9.016406 10.136737 10 C 7.242505 5.851145 6.189450 4.063210 2.083890 11 C 6.630860 4.031981 5.247033 3.805762 1.344183 12 C 4.116107 2.997933 5.823995 2.421454 1.448273 13 C 4.044526 2.870584 4.881465 1.406267 2.498597 14 C 2.846559 2.994219 5.875201 2.438242 3.848551 15 C 3.699057 3.806314 5.596179 2.956826 5.055583 16 C 1.735330 4.215985 7.167042 2.941139 4.273322 17 C 1.718774 6.327721 9.534453 4.992162 5.946711 18 C 2.540405 6.335999 8.794917 4.090506 5.348080 19 C 8.188604 11.554293 12.281312 7.987466 9.144400 20 C 3.985330 7.619287 9.498261 4.765177 6.046823 21 C 4.700654 8.699064 10.847705 6.081532 7.032014 22 C 6.073185 9.922665 11.647350 6.966495 7.934445 23 C 6.759169 10.192562 11.235762 6.770735 7.977306 24 C 6.291674 9.293667 9.939443 5.618958 7.123251 25 C 4.977412 7.977894 8.999263 4.484630 6.108694 26 C 5.271429 2.370688 3.620220 2.358994 3.017027 27 C 6.426981 3.619180 2.345856 2.652222 3.658908 28 C 7.589225 4.071283 1.345338 4.035162 4.672500 29 C 7.832706 3.614266 2.349193 4.946107 5.145495 30 C 6.919361 2.344028 3.605184 4.795351 4.708685 31 C 5.605981 1.357526 4.059273 3.681915 3.680164 32 H 8.027222 6.925409 6.840155 4.788863 3.125870 33 H 6.817614 3.433969 5.039782 4.293913 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221750 35 H 2.845342 2.276340 6.218718 3.354444 4.120133 36 H 2.454349 7.240266 10.612938 6.055111 6.874786 37 H 4.424469 8.703790 11.370052 6.580963 7.283194 38 H 6.770438 10.780646 12.692957 7.986086 8.780129 39 H 7.115400 9.737014 9.783821 5.805844 7.448818 40 H 4.918650 7.365356 7.994594 3.638744 5.615868 41 H 6.570626 4.507643 2.585363 2.258270 3.774908 42 H 8.864407 4.503506 2.589255 5.988862 6.112940 43 H 7.354133 2.554271 4.505625 5.761816 5.435897 44 H 4.186253 2.294826 6.136814 3.358537 2.074346 45 H 3.532790 3.821739 6.767376 2.726180 2.042325 46 H 4.196415 4.643692 5.470439 2.617545 5.175025 47 H 3.436250 4.390956 6.571112 3.936940 5.960282 48 H 4.593226 3.475725 4.882335 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433578 6.421720 0.000000 9 N 9.140570 11.220775 7.629018 0.000000 10 C 1.317434 1.358423 5.724903 9.903819 0.000000 11 C 2.200994 1.318668 5.660007 11.303689 2.087024 12 C 2.437582 3.602458 3.365351 10.022224 3.475126 13 C 3.303476 4.415656 2.969721 10.005797 4.296300 14 C 4.612447 5.899012 2.477097 10.046992 5.730594 15 C 5.741402 6.934308 3.180423 10.373500 6.784851 16 C 4.718845 6.436033 1.300248 8.886053 5.988523 17 C 6.051471 8.058615 2.302734 7.749849 7.363978 18 C 5.247969 7.370266 1.381593 6.857718 6.549618 19 C 8.214391 10.353501 6.488914 1.157220 9.063332 20 C 5.621273 7.855866 2.467293 5.384142 6.838764 21 C 6.523854 8.771627 3.729672 4.825820 7.696266 22 C 7.239458 9.484576 4.874556 3.504900 8.302559 23 C 7.161436 9.367088 5.086923 2.591465 8.131515 24 C 6.346341 8.512024 4.253891 3.506461 7.319907 25 C 5.523847 7.717499 2.875533 4.827909 6.632549 26 C 4.034164 4.378964 4.429816 11.345658 4.667249 27 C 4.409639 4.486980 5.192895 11.526336 4.793361 28 C 5.493258 5.065059 6.538874 12.842710 5.642448 29 C 6.183145 5.524637 7.208200 13.923981 6.315773 30 C 5.922256 5.433283 6.683941 13.784522 6.220305 31 C 4.914834 4.879233 5.358007 12.559794 5.444242 32 H 2.098004 2.150684 6.344566 9.601230 1.080948 33 H 3.229866 2.145189 6.157201 12.251887 3.146155 34 H 3.230479 5.010938 1.933013 8.156676 4.366467 35 H 5.091321 6.136738 3.316961 10.938494 6.148906 36 H 6.924962 8.953047 3.344975 7.700963 8.222053 37 H 6.892926 9.094254 4.065643 5.629524 8.089935 38 H 8.066792 10.291225 5.831111 3.485881 9.097269 39 H 6.604257 8.657424 4.894092 3.488858 7.457349 40 H 5.119193 7.208137 2.530724 5.641237 6.206043 41 H 4.201992 4.550505 4.944997 10.729445 4.595763 42 H 7.129324 6.249617 8.280943 14.926808 7.140261 43 H 6.715128 6.102997 7.438728 14.689738 6.986862 44 H 3.263699 3.958504 4.077595 10.951251 4.120688 45 H 2.520375 4.181392 2.755492 9.195461 3.746159 46 H 5.635925 6.957633 3.005706 9.656272 6.662364 47 H 6.638059 7.923501 3.472888 10.549272 7.743680 48 H 6.092835 6.951964 4.187344 11.338533 6.995831 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976453 2.526698 1.506845 2.481719 17 C 7.236351 4.808040 4.826090 3.916754 4.665897 18 C 6.680753 4.390959 4.277091 3.673236 4.351176 19 C 10.349777 8.951822 8.927777 8.921265 9.276822 20 C 7.383747 5.363039 5.287830 4.937675 5.488933 21 C 8.362305 6.396937 6.525167 6.143799 6.775061 22 C 9.233770 7.471601 7.589847 7.341021 7.892035 23 C 9.233211 7.660974 7.624631 7.539663 7.941798 24 C 8.356066 6.823525 6.599964 6.600225 6.884437 25 C 7.388655 5.631537 5.348166 5.240418 5.573904 26 C 3.311826 2.515273 1.525467 2.537206 2.998823 27 C 3.728505 3.582609 2.535950 3.621158 3.663562 28 C 4.389203 4.717837 3.805916 4.764105 4.653948 29 C 4.697238 5.075128 4.347948 5.118541 5.094457 30 C 4.367889 4.385603 3.844190 4.417130 4.637186 31 C 3.678100 3.103678 2.557356 3.122477 3.617058 32 H 3.130480 4.461633 5.222116 6.633792 7.634830 33 H 1.080397 2.862560 3.591019 4.876491 5.919296 34 H 4.378175 2.658183 1.930825 2.489938 3.085998 35 H 4.917046 2.740302 2.164064 1.091867 2.153751 36 H 8.159787 5.769115 5.885546 4.952577 5.662550 37 H 8.604624 6.548545 6.813258 6.306126 7.047892 38 H 10.066964 8.330091 8.549215 8.270338 8.869593 39 H 8.604219 7.280117 6.942036 7.076631 7.227353 40 H 6.845716 5.148822 4.635753 4.618395 4.802836 41 H 4.016016 3.827848 2.732284 3.865168 3.817032 42 H 5.527467 6.121991 5.430737 6.168614 6.057667 43 H 5.013220 5.061998 4.689608 5.088481 5.348190 44 H 2.725998 1.089814 2.184532 2.816711 4.228144 45 H 3.299219 1.089354 2.176918 2.735605 4.181212 46 H 6.069625 4.220290 2.781828 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933510 3.763056 2.452704 2.418696 25 C 4.160096 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254606 5.764203 10.295912 6.771168 27 C 4.878295 7.245451 6.566108 10.540953 7.384108 28 C 6.127900 8.532493 7.914709 11.877408 8.761555 29 C 6.575928 8.988850 8.556218 12.919441 9.553525 30 C 5.869396 8.216843 7.963502 12.729702 9.095428 31 C 4.530375 6.859199 6.612004 11.484817 7.766191 32 H 6.772569 7.962743 7.060517 8.854839 7.138106 33 H 5.741492 7.651104 7.229809 11.268246 8.081987 34 H 2.451169 4.201301 3.186770 7.100566 3.790044 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870716 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149264 6.296224 9.786976 6.927986 42 H 7.639252 10.054214 9.631882 13.937850 10.623509 43 H 6.509479 8.771560 8.658743 13.616887 9.865588 44 H 3.391313 5.163530 5.013865 9.865009 6.126694 45 H 2.566228 3.952373 3.545710 8.111448 4.479862 46 H 2.769555 4.794068 4.199598 8.596574 5.102669 47 H 2.685484 4.465469 4.391183 9.443541 5.585739 48 H 3.436834 5.699225 5.407529 10.257515 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075599 9.032095 7.931299 6.723581 27 C 8.708501 9.616677 9.375177 8.161169 7.077493 28 C 10.088629 10.998331 10.734669 9.499887 8.439012 29 C 10.842942 11.851618 11.714372 10.535084 9.393704 30 C 10.318474 11.425879 11.450528 10.366122 9.137306 31 C 8.964456 10.094441 10.178192 9.144787 7.885520 32 H 7.904254 8.342085 8.066715 7.310075 6.814918 33 H 9.087717 10.044247 10.101209 9.207103 8.159308 34 H 5.113544 6.002991 5.845745 4.732428 3.546458 35 H 6.797441 8.066003 8.394746 7.543187 6.170654 36 H 2.929043 4.246080 5.260281 5.270597 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271301 9.065231 8.692097 7.425256 6.442472 42 H 11.919789 12.917799 12.752304 11.552664 10.432636 43 H 11.041167 12.200673 12.309056 11.271464 10.010180 44 H 7.081476 8.234124 8.545223 7.775779 6.546561 45 H 5.411423 6.506041 6.802102 6.089280 4.906388 46 H 6.455906 7.444828 7.324652 6.170912 4.939778 47 H 6.780475 7.938245 8.093222 7.130919 5.817626 48 H 7.837398 8.942070 8.944590 7.837208 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638026 5.628035 6.451501 7.214080 7.222841 33 H 3.154585 3.663410 4.068307 4.068392 3.605789 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036017 4.987786 5.044224 4.092295 36 H 7.308900 8.320945 9.602675 10.028796 9.212818 37 H 8.334124 9.147343 10.513014 11.153248 10.504686 38 H 10.051033 10.637749 12.021085 12.844286 12.372092 39 H 8.156048 8.202218 9.488773 10.616719 10.588991 40 H 5.909370 6.146847 7.486511 8.491052 8.327086 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982131 4.913694 4.968199 4.034066 45 H 3.460708 4.489026 5.708187 6.127790 5.421317 46 H 3.319652 3.649653 4.729931 5.436234 5.220042 47 H 4.008903 4.725181 5.635936 5.959914 5.408475 48 H 2.672601 3.194829 3.928986 4.239608 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482851 0.000000 33 H 3.112244 4.160468 0.000000 34 H 4.435466 4.996805 4.958500 0.000000 35 H 2.825993 7.126517 4.790428 3.490808 0.000000 36 H 7.857975 8.771468 8.579797 5.241506 5.210260 37 H 9.129039 8.364951 9.264294 5.641462 6.806732 38 H 11.025364 9.094141 10.880911 7.025235 8.932640 39 H 9.443127 7.358070 9.480525 5.016884 8.082118 40 H 7.133612 6.456050 7.577551 2.763012 5.631869 41 H 3.363282 5.287713 4.219932 3.180649 4.520108 42 H 3.383830 7.994865 4.832789 6.932983 6.050644 43 H 2.132291 8.009838 4.112008 6.554896 4.560610 44 H 2.795309 5.157570 2.687341 3.642212 2.566841 45 H 4.096931 4.596040 3.788580 2.556629 3.026871 46 H 4.243605 7.405492 6.247124 2.661310 3.059937 47 H 4.431359 8.590076 6.841754 3.892252 2.515896 48 H 3.072644 7.889569 5.747163 3.761490 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821453 10.108615 7.363626 5.465912 42 H 11.090126 12.235552 13.915617 11.593434 9.509801 43 H 9.718461 11.143412 13.114940 11.547317 9.242509 44 H 6.059218 7.091786 9.038682 8.290310 6.108955 45 H 4.860865 5.513439 7.322379 6.659494 4.598430 46 H 5.801911 6.886819 8.469244 6.397731 4.060287 47 H 5.352692 6.962115 8.866993 7.550214 5.159903 48 H 6.692473 8.111260 9.929694 8.104834 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967135 4.508146 0.000000 45 H 4.571876 7.185466 6.066510 1.770685 0.000000 46 H 3.490944 6.390436 6.053681 4.763552 4.408174 47 H 4.893984 6.873569 5.987125 4.914530 4.827106 48 H 3.557198 5.135105 4.549719 4.420180 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724395 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776235880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000013 0.000003 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2195. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2804 2685. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000187 -0.000000077 2 9 0.000000196 0.000000737 0.000000399 3 9 0.000000018 0.000000662 0.000000173 4 8 -0.000000035 0.000000172 -0.000000042 5 7 0.000000402 -0.000000224 0.000000575 6 7 0.000000056 -0.000000166 0.000000218 7 7 0.000000576 -0.000000119 0.000000668 8 7 -0.000000091 -0.000000078 -0.000000170 9 7 -0.000000390 -0.000001437 -0.000000619 10 6 0.000000478 -0.000000351 0.000000637 11 6 0.000000377 -0.000000048 0.000000467 12 6 0.000000309 0.000000291 0.000000336 13 6 0.000000125 0.000000116 0.000000091 14 6 -0.000000055 0.000000503 -0.000000042 15 6 -0.000000176 0.000000423 -0.000000253 16 6 -0.000000107 0.000000094 -0.000000069 17 6 -0.000000031 -0.000000138 -0.000000203 18 6 -0.000000221 -0.000000235 -0.000000200 19 6 -0.000000579 -0.000001228 -0.000000774 20 6 -0.000000243 -0.000000486 -0.000000410 21 6 -0.000000218 -0.000000722 -0.000000292 22 6 -0.000000340 -0.000000918 -0.000000435 23 6 -0.000000249 -0.000001023 -0.000000514 24 6 -0.000000312 -0.000000807 -0.000000450 25 6 -0.000000349 -0.000000533 -0.000000421 26 6 0.000000150 0.000000474 0.000000161 27 6 -0.000000021 0.000000494 0.000000196 28 6 0.000000227 0.000000653 0.000000066 29 6 0.000000199 0.000000859 0.000000386 30 6 0.000000198 0.000000916 0.000000395 31 6 0.000000314 0.000000663 0.000000253 32 1 0.000000411 -0.000000563 0.000000525 33 1 0.000000488 0.000000235 0.000000608 34 1 -0.000000061 -0.000000055 -0.000000045 35 1 0.000000076 0.000000483 0.000000128 36 1 -0.000000189 -0.000000146 -0.000000228 37 1 -0.000000201 -0.000000664 -0.000000280 38 1 -0.000000304 -0.000001076 -0.000000462 39 1 -0.000000420 -0.000000823 -0.000000597 40 1 -0.000000290 -0.000000415 -0.000000410 41 1 0.000000011 0.000000278 0.000000014 42 1 0.000000259 0.000001032 0.000000360 43 1 0.000000350 0.000001051 0.000000481 44 1 0.000000299 0.000000246 0.000000409 45 1 0.000000175 -0.000000069 0.000000220 46 1 -0.000000274 0.000000408 -0.000000321 47 1 -0.000000261 0.000000624 -0.000000303 48 1 -0.000000165 0.000000722 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000064 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -2.23D-11 DEPred=-1.05D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.88340082D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 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0.00000 -3.12601 D102 0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.007095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.927004 6.670886 2 9 0 -1.997761 10.815095 2.821745 3 9 0 2.359737 9.388044 -0.061916 4 8 0 1.085616 8.421234 4.461228 5 7 0 1.126779 11.192967 5.092117 6 7 0 2.133660 10.914629 5.950914 7 7 0 2.715863 12.606049 4.574931 8 7 0 -0.490488 7.381936 6.489615 9 7 0 3.766051 4.254119 11.994206 10 6 0 3.058708 11.785183 5.601551 11 6 0 1.495626 12.200593 4.282507 12 6 0 -0.102815 10.427995 5.112366 13 6 0 -0.055582 9.191725 4.175581 14 6 0 -1.349491 8.336415 4.371338 15 6 0 -1.363232 7.113832 3.443050 16 6 0 -1.475581 7.878469 5.801363 17 6 0 -2.192678 7.231302 8.033131 18 6 0 -0.873238 7.015044 7.765425 19 6 0 2.984019 4.723238 11.281808 20 6 0 0.122014 6.432878 8.683166 21 6 0 -0.114151 6.374114 10.060765 22 6 0 0.817843 5.812389 10.915232 23 6 0 2.013709 5.303888 10.399537 24 6 0 2.264852 5.364929 9.026418 25 6 0 1.323786 5.925824 8.179831 26 6 0 0.065306 9.651160 2.725977 27 6 0 1.174691 9.300937 1.960735 28 6 0 1.276523 9.742012 0.653128 29 6 0 0.310457 10.530610 0.055138 30 6 0 -0.801527 10.887489 0.807235 31 6 0 -0.900511 10.445494 2.113003 32 1 0 4.012330 11.835241 6.108056 33 1 0 0.851277 12.602813 3.514204 34 1 0 0.925563 7.985648 5.320489 35 1 0 -2.207856 8.969395 4.137415 36 1 0 -2.742835 7.006195 8.933917 37 1 0 -1.027338 6.785486 10.475277 38 1 0 0.628408 5.772801 11.981482 39 1 0 3.192739 4.971128 8.628296 40 1 0 1.513377 5.968251 7.114579 41 1 0 1.952434 8.686508 2.392886 42 1 0 0.429439 10.854621 -0.971499 43 1 0 -1.592429 11.502731 0.395398 44 1 0 -0.928561 11.082715 4.834555 45 1 0 -0.245229 10.104488 6.142781 46 1 0 -0.478107 6.499646 3.616338 47 1 0 -2.251530 6.506139 3.627325 48 1 0 -1.372665 7.422606 2.396450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910703 0.000000 3 F 8.714434 5.416620 0.000000 4 O 4.650607 4.233874 4.797597 0.000000 5 N 5.476900 3.880737 5.598391 2.842924 0.000000 6 N 5.963106 5.183652 6.207713 3.087811 1.352337 7 N 7.660952 5.338486 5.655328 4.492584 2.188486 8 N 2.551573 5.245161 7.420971 2.771029 4.369497 9 N 9.342947 12.664990 13.178960 9.016393 10.136677 10 C 7.242480 5.851177 6.189483 4.063199 2.083890 11 C 6.630866 4.032020 5.247011 3.805732 1.344183 12 C 4.116110 2.997935 5.823990 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406266 2.498595 14 C 2.846559 2.994219 5.875206 2.438242 3.848548 15 C 3.699055 3.806309 5.596189 2.956831 5.055582 16 C 1.735330 4.215989 7.167044 2.941137 4.273312 17 C 1.718774 6.327725 9.534454 4.992158 5.946692 18 C 2.540405 6.336001 8.794915 4.090501 5.348054 19 C 8.188604 11.554286 12.281296 7.987454 9.144343 20 C 3.985330 7.619286 9.498256 4.765170 6.046786 21 C 4.700654 8.699064 10.847699 6.081526 7.031978 22 C 6.073185 9.922662 11.647340 6.966487 7.934402 23 C 6.759169 10.192556 11.235749 6.770725 7.977255 24 C 6.291675 9.293661 9.939430 5.618946 7.123198 25 C 4.977412 7.977890 8.999254 4.484619 6.108649 26 C 5.271432 2.370688 3.620220 2.358993 3.017036 27 C 6.426984 3.619180 2.345856 2.652221 3.658910 28 C 7.589229 4.071283 1.345338 4.035161 4.672506 29 C 7.832712 3.614266 2.349193 4.946106 5.145508 30 C 6.919368 2.344028 3.605184 4.795350 4.708703 31 C 5.605986 1.357526 4.059273 3.681915 3.680182 32 H 8.027186 6.925441 6.840204 4.788856 3.125869 33 H 6.817637 3.434014 5.039725 4.293876 2.133864 34 H 4.129600 4.774444 5.744028 0.976566 3.221728 35 H 2.845341 2.276342 6.218726 3.354444 4.120135 36 H 2.454348 7.240269 10.612939 6.055107 6.874765 37 H 4.424469 8.703793 11.370049 6.580959 7.283167 38 H 6.770438 10.780643 12.692948 7.986079 8.780087 39 H 7.115401 9.737005 9.783804 5.805829 7.448760 40 H 4.918651 7.365351 7.994585 3.638732 5.615822 41 H 6.570627 4.507643 2.585363 2.258270 3.774902 42 H 8.864414 4.503506 2.589255 5.988862 6.112953 43 H 7.354142 2.554271 4.505625 5.761816 5.435919 44 H 4.186279 2.294823 6.136795 3.358536 2.074347 45 H 3.532776 3.821728 6.767378 2.726190 2.042324 46 H 4.196414 4.643687 5.470445 2.617551 5.175021 47 H 3.436247 4.390952 6.571123 3.936944 5.960280 48 H 4.593224 3.475716 4.882350 3.362099 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433540 6.421687 0.000000 9 N 9.140486 11.220663 7.629016 0.000000 10 C 1.317434 1.358423 5.724862 9.903702 0.000000 11 C 2.200994 1.318668 5.659985 11.303609 2.087024 12 C 2.437580 3.602458 3.365349 10.022205 3.475125 13 C 3.303481 4.415653 2.969719 10.005785 4.296303 14 C 4.612439 5.899012 2.477098 10.046991 5.730590 15 C 5.741402 6.934308 3.180428 10.373514 6.784852 16 C 4.718819 6.436019 1.300248 8.886052 5.988499 17 C 6.051424 8.058587 2.302734 7.749851 7.363931 18 C 5.247919 7.370226 1.381593 6.857718 6.549563 19 C 8.214309 10.353396 6.488913 1.157220 9.063221 20 C 5.621211 7.855805 2.467293 5.384142 6.838691 21 C 6.523788 8.771566 3.729672 4.825820 7.696187 22 C 7.239384 9.484499 4.874556 3.504900 8.302467 23 C 7.161358 9.366995 5.086922 2.591465 8.131413 24 C 6.346267 8.511931 4.253890 3.506461 7.319808 25 C 5.523780 7.717422 2.875532 4.827910 6.632464 26 C 4.034187 4.378979 4.429815 11.345645 4.667273 27 C 4.409667 4.486982 5.192893 11.526321 4.793386 28 C 5.493292 5.065072 6.538874 12.842694 5.642484 29 C 6.183180 5.524668 7.208200 13.923966 6.315817 30 C 5.922288 5.433325 6.683942 13.784509 6.220349 31 C 4.914860 4.879268 5.358008 12.559782 5.444277 32 H 2.098004 2.150684 6.344517 9.601086 1.080948 33 H 3.229865 2.145189 6.157188 12.251818 3.146155 34 H 3.230459 5.010902 1.933009 8.156665 4.366437 35 H 5.091314 6.136749 3.316960 10.938490 6.148907 36 H 6.924909 8.953017 3.344976 7.700967 8.222001 37 H 6.892865 9.094206 4.065644 5.629524 8.089867 38 H 8.066717 10.291149 5.831110 3.485880 9.097176 39 H 6.604182 8.657320 4.894089 3.488859 7.457244 40 H 5.119133 7.208061 2.530723 5.641237 6.205965 41 H 4.202015 4.550489 4.944994 10.729428 4.595777 42 H 7.129360 6.249651 8.280944 14.926792 7.140308 43 H 6.715160 6.103048 7.438730 14.689726 6.986909 44 H 3.263696 3.958507 4.077609 10.951243 4.120687 45 H 2.520369 4.181391 2.755492 9.195454 3.746154 46 H 5.635925 6.957623 3.005713 9.656290 6.662360 47 H 6.638053 7.923500 3.472894 10.549293 7.743676 48 H 6.092845 6.951973 4.187348 11.338546 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895158 3.919049 2.562068 1.535127 0.000000 16 C 5.460380 2.976454 2.526698 1.506845 2.481720 17 C 7.236340 4.808039 4.826088 3.916754 4.665900 18 C 6.680730 4.390957 4.277088 3.673236 4.351182 19 C 10.349704 8.951805 8.927767 8.921264 9.276835 20 C 7.383708 5.363032 5.287825 4.937675 5.488941 21 C 8.362267 6.396931 6.525163 6.143800 6.775068 22 C 9.233720 7.471591 7.589841 7.341021 7.892044 23 C 9.233147 7.660960 7.624622 7.539663 7.941810 24 C 8.355998 6.823509 6.599954 6.600225 6.884450 25 C 7.388599 5.631525 5.348157 5.240418 5.573915 26 C 3.311828 2.515272 1.525467 2.537208 2.998825 27 C 3.728489 3.582606 2.535950 3.621161 3.663569 28 C 4.389193 4.717834 3.805916 4.764110 4.653955 29 C 4.697245 5.075124 4.347948 5.118545 5.094463 30 C 4.367913 4.385600 3.844191 4.417134 4.637188 31 C 3.678123 3.103676 2.557356 3.122480 3.617058 32 H 3.130481 4.461632 5.222121 6.633786 7.634831 33 H 1.080397 2.862560 3.591007 4.876496 5.919292 34 H 4.378143 2.658182 1.930824 2.489940 3.086005 35 H 4.917059 2.740300 2.164064 1.091867 2.153751 36 H 8.159776 5.769113 5.885544 4.952577 5.662554 37 H 8.604599 6.548543 6.813256 6.306126 7.047897 38 H 10.066916 8.330082 8.549209 8.270338 8.869601 39 H 8.604140 7.280098 6.942024 7.076631 7.227367 40 H 6.845657 5.148810 4.635744 4.618396 4.802849 41 H 4.015985 3.827845 2.732284 3.865172 3.817040 42 H 5.527475 6.121987 5.430737 6.168619 6.057673 43 H 5.013254 5.061996 4.689609 5.088485 5.348190 44 H 2.726003 1.089814 2.184532 2.816721 4.228151 45 H 3.299220 1.089354 2.176919 2.735596 4.181208 46 H 6.069613 4.220293 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512143 2.171897 1.091935 48 H 5.883321 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869725 6.254606 5.764201 10.295900 6.771164 27 C 4.878296 7.245451 6.566106 10.540940 7.384102 28 C 6.127903 8.532495 7.914708 11.877394 8.761550 29 C 6.575932 8.988853 8.556218 12.919428 9.553522 30 C 5.869400 8.216847 7.963503 12.729691 9.095425 31 C 4.530378 6.859201 6.612005 11.484807 7.766189 32 H 6.772538 7.962682 7.060450 8.854701 7.138016 33 H 5.741497 7.651110 7.229799 11.268184 8.081960 34 H 2.451167 4.201297 3.186765 7.100555 3.790037 35 H 2.120158 4.265888 4.331645 9.799376 5.703163 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673227 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296221 9.786962 6.927980 42 H 7.639256 10.054218 9.631883 13.937836 10.623506 43 H 6.509484 8.771566 8.658745 13.616877 9.865587 44 H 3.391333 5.163551 5.013881 9.865004 6.126703 45 H 2.566221 3.952364 3.545706 8.111443 4.479859 46 H 2.769556 4.794072 4.199606 8.596591 5.102680 47 H 2.685485 4.465473 4.391190 9.443560 5.585750 48 H 3.436835 5.699227 5.407534 10.257527 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035569 9.075593 9.032086 7.931288 6.723573 27 C 8.708496 9.616669 9.375166 8.161157 7.077484 28 C 10.088625 10.998323 10.734657 9.499875 8.439004 29 C 10.842939 11.851611 11.714362 10.535073 9.393696 30 C 10.318472 11.425874 11.450519 10.366113 9.137300 31 C 8.964454 10.094437 10.178184 9.144778 7.885514 32 H 7.904156 8.341969 8.066590 7.309956 6.814818 33 H 9.087696 10.044212 10.101156 9.207044 8.159260 34 H 5.113538 6.002983 5.845735 4.732417 3.546448 35 H 6.797438 8.065999 8.394744 7.543185 6.170652 36 H 2.929043 4.246081 5.260285 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271295 9.065222 8.692084 7.425243 6.442462 42 H 11.919786 12.917792 12.752294 11.552653 10.432629 43 H 11.041166 12.200669 12.309048 11.271456 10.010175 44 H 7.081487 8.234130 8.545222 7.775775 6.546562 45 H 5.411421 6.506038 6.802097 6.089276 4.906386 46 H 6.455917 7.444841 7.324668 6.170929 4.939793 47 H 6.780485 7.938257 8.093239 7.130937 5.817642 48 H 7.837405 8.942078 8.944601 7.837220 6.554289 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638056 5.628070 6.451549 7.214135 7.222891 33 H 3.154569 3.663366 4.068264 4.068371 3.605797 34 H 3.200854 3.616628 4.999225 5.880400 5.636753 35 H 2.761201 4.036023 4.987794 5.044232 4.092303 36 H 7.308900 8.320945 9.602677 10.028799 9.212821 37 H 8.334123 9.147341 10.513012 11.153248 10.504687 38 H 10.051027 10.637741 12.021077 12.844279 12.372087 39 H 8.156035 8.202203 9.488758 10.616705 10.588979 40 H 5.909362 6.146837 7.486502 8.491044 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735548 3.982116 4.913676 4.968180 4.034050 45 H 3.460707 4.489029 5.708188 6.127786 5.421310 46 H 3.319652 3.649657 4.729935 5.436235 5.220041 47 H 4.008905 4.725188 5.635945 5.959921 5.408478 48 H 2.672603 3.194839 3.928997 4.239615 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482890 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996775 4.958467 0.000000 35 H 2.825998 7.126516 4.790450 3.490808 0.000000 36 H 7.857977 8.771399 8.579805 5.241501 5.210258 37 H 9.129040 8.364861 9.264287 5.641458 6.806730 38 H 11.025359 9.094023 10.880879 7.025227 8.932636 39 H 9.443115 7.357947 9.480453 5.016872 8.082115 40 H 7.133605 6.455961 7.577498 2.763001 5.631868 41 H 3.363282 5.287739 4.219875 3.180649 4.520113 42 H 3.383830 7.994925 4.832769 6.932983 6.050653 43 H 2.132291 8.009891 4.112035 6.554897 4.560618 44 H 2.795297 5.157568 2.687349 3.642215 2.566851 45 H 4.096925 4.596034 3.788584 2.556639 3.026852 46 H 4.243603 7.405489 6.247107 2.661320 3.059937 47 H 4.431359 8.590070 6.841757 3.892258 2.515895 48 H 3.072642 7.889585 5.747159 3.761499 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950567 2.471002 0.000000 41 H 8.225211 8.821449 10.108606 7.363609 5.465901 42 H 11.090129 12.235552 13.915610 11.593420 9.509794 43 H 9.718466 11.143414 13.114936 11.547306 9.242504 44 H 6.059239 7.091803 9.038689 8.290300 6.108953 45 H 4.860853 5.513437 7.322376 6.659489 4.598428 46 H 5.801916 6.886827 8.469257 6.397750 4.060305 47 H 5.352696 6.962120 8.867004 7.550234 5.159921 48 H 6.692476 8.111264 9.929702 8.104848 5.718839 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472549 5.967115 4.508132 0.000000 45 H 4.571882 7.185461 6.066502 1.770685 0.000000 46 H 3.490950 6.390438 6.053679 4.763558 4.408178 47 H 4.893992 6.873578 5.987127 4.914540 4.827098 48 H 3.557210 5.135113 4.549717 4.420179 4.743268 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724399 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4787300599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000019 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2137 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2124 323. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000217 -0.000000065 2 9 0.000000347 0.000000659 0.000000361 3 9 0.000000145 0.000000599 0.000000054 4 8 0.000000028 -0.000000045 -0.000000001 5 7 0.000000057 0.000000218 0.000000163 6 7 0.000000673 -0.000000513 0.000000538 7 7 0.000000380 -0.000000207 0.000000724 8 7 -0.000000131 -0.000000016 -0.000000219 9 7 -0.000000621 -0.000001514 -0.000000810 10 6 0.000000369 -0.000000298 0.000000274 11 6 0.000000536 0.000000221 0.000000789 12 6 0.000000096 -0.000000165 0.000000279 13 6 0.000000010 0.000000396 0.000000161 14 6 0.000000066 0.000000268 0.000000020 15 6 -0.000000202 0.000000653 -0.000000168 16 6 -0.000000154 0.000000256 -0.000000104 17 6 -0.000000275 -0.000000059 -0.000000213 18 6 -0.000000159 -0.000000226 -0.000000244 19 6 -0.000000197 -0.000001274 -0.000000435 20 6 -0.000000215 -0.000000466 -0.000000222 21 6 -0.000000260 -0.000000646 -0.000000410 22 6 -0.000000247 -0.000000944 -0.000000449 23 6 -0.000000527 -0.000000969 -0.000000515 24 6 -0.000000431 -0.000000787 -0.000000637 25 6 -0.000000173 -0.000000587 -0.000000438 26 6 0.000000080 0.000000479 0.000000176 27 6 0.000000204 0.000000405 0.000000021 28 6 -0.000000043 0.000000694 0.000000352 29 6 0.000000250 0.000000865 0.000000226 30 6 0.000000349 0.000000858 0.000000383 31 6 0.000000070 0.000000738 0.000000381 32 1 0.000000390 -0.000000558 0.000000468 33 1 0.000000455 0.000000308 0.000000715 34 1 -0.000000070 -0.000000064 -0.000000114 35 1 0.000000024 0.000000556 0.000000042 36 1 -0.000000133 -0.000000245 -0.000000229 37 1 -0.000000169 -0.000000627 -0.000000263 38 1 -0.000000296 -0.000001102 -0.000000417 39 1 -0.000000397 -0.000000900 -0.000000578 40 1 -0.000000308 -0.000000412 -0.000000418 41 1 -0.000000018 0.000000317 0.000000021 42 1 0.000000227 0.000001004 0.000000394 43 1 0.000000304 0.000001042 0.000000503 44 1 0.000000310 0.000000266 0.000000439 45 1 0.000000228 -0.000000025 0.000000314 46 1 -0.000000221 0.000000374 -0.000000324 47 1 -0.000000236 0.000000593 -0.000000318 48 1 -0.000000122 0.000000666 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000108 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.37D-11 DEPred=-2.01D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.24942376D-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= 2.84207047D-03 Quartic linear search produced a step of -0.80187. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 -0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 -0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 -0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A5 2.26184 -0.00000 -0.00000 0.00000 -0.00000 2.26184 A6 1.79095 -0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 0.00000 -0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 0.00000 1.91619 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 -0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 -0.00000 0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 0.00000 1.98314 A40 2.14052 -0.00000 0.00000 0.00000 0.00000 2.14052 A41 2.15916 0.00000 -0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 -0.00000 0.00000 2.08620 A47 2.20667 -0.00000 -0.00000 0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 0.00000 -0.00000 2.11279 A49 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 0.00000 -0.00000 2.08984 A55 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A58 2.09511 0.00000 -0.00000 0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 -0.00000 0.00000 2.09963 A63 2.10719 -0.00000 -0.00000 0.00000 -0.00000 2.10719 A64 2.08341 0.00000 -0.00000 0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A66 2.10553 -0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 -0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 -0.00000 0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 -0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 -0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 -0.00000 0.00000 2.07911 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 -0.00000 0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 -0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14252 0.00000 0.00000 -0.00000 0.00000 3.14253 D1 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 -0.00000 0.00000 -0.00000 3.11364 D3 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85315 -0.00000 0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00000 0.00000 -2.95111 D8 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.449554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927006 6.670887 2 9 0 -1.997749 10.815101 2.821756 3 9 0 2.359737 9.388035 -0.061916 4 8 0 1.085624 8.421231 4.461233 5 7 0 1.126779 11.192982 5.092103 6 7 0 2.133687 10.914647 5.950871 7 7 0 2.715832 12.606089 4.574892 8 7 0 -0.490486 7.381937 6.489621 9 7 0 3.766032 4.254091 11.994213 10 6 0 3.058715 11.785216 5.601493 11 6 0 1.495593 12.200622 4.282496 12 6 0 -0.102804 10.427992 5.112375 13 6 0 -0.055573 9.191725 4.175588 14 6 0 -1.349484 8.336416 4.371343 15 6 0 -1.363222 7.113832 3.443056 16 6 0 -1.475577 7.878472 5.801367 17 6 0 -2.192680 7.231300 8.033132 18 6 0 -0.873239 7.015042 7.765429 19 6 0 2.984004 4.723216 11.281815 20 6 0 0.122010 6.432873 8.683171 21 6 0 -0.114158 6.374105 10.060770 22 6 0 0.817832 5.812375 10.915237 23 6 0 2.013697 5.303873 10.399543 24 6 0 2.264843 5.364916 9.026424 25 6 0 1.323781 5.925816 8.179837 26 6 0 0.065314 9.651161 2.725983 27 6 0 1.174696 9.300933 1.960739 28 6 0 1.276526 9.742007 0.653131 29 6 0 0.310461 10.530608 0.055143 30 6 0 -0.801520 10.887490 0.807243 31 6 0 -0.900502 10.445497 2.113011 32 1 0 4.012350 11.835280 6.107973 33 1 0 0.851218 12.602844 3.514215 34 1 0 0.925569 7.985644 5.320493 35 1 0 -2.207848 8.969396 4.137416 36 1 0 -2.742839 7.006190 8.933916 37 1 0 -1.027345 6.785479 10.475280 38 1 0 0.628394 5.772785 11.981486 39 1 0 3.192731 4.971114 8.628304 40 1 0 1.513375 5.968246 7.114585 41 1 0 1.952438 8.686502 2.392888 42 1 0 0.429441 10.854617 -0.971495 43 1 0 -1.592421 11.502734 0.395407 44 1 0 -0.928564 11.082703 4.834579 45 1 0 -0.245196 10.104482 6.142791 46 1 0 -0.478098 6.499645 3.616349 47 1 0 -2.251521 6.506139 3.627329 48 1 0 -1.372651 7.422603 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476910 3.880714 5.598386 2.842937 0.000000 6 N 5.963141 5.183632 6.207677 3.087812 1.352338 7 N 7.660963 5.338443 5.655322 4.492610 2.188486 8 N 2.551573 5.245159 7.420972 2.771031 4.369515 9 N 9.342946 12.664990 13.178971 9.016398 10.136714 10 C 7.242509 5.851145 6.189446 4.063210 2.083890 11 C 6.630864 4.031980 5.247028 3.805761 1.344183 12 C 4.116111 2.997933 5.823994 2.421454 1.448273 13 C 4.044527 2.870584 4.881465 1.406267 2.498596 14 C 2.846559 2.994219 5.875202 2.438242 3.848551 15 C 3.699055 3.806314 5.596182 2.956826 5.055583 16 C 1.735330 4.215986 7.167043 2.941139 4.273322 17 C 1.718774 6.327722 9.534454 4.992161 5.946712 18 C 2.540405 6.335998 8.794917 4.090504 5.348076 19 C 8.188604 11.554285 12.281305 7.987459 9.144379 20 C 3.985330 7.619284 9.498260 4.765174 6.046814 21 C 4.700654 8.699062 10.847704 6.081530 7.032008 22 C 6.073185 9.922660 11.647347 6.966492 7.934435 23 C 6.759169 10.192556 11.235757 6.770729 7.977289 24 C 6.291675 9.293660 9.939437 5.618949 7.123231 25 C 4.977412 7.977889 8.999259 4.484622 6.108678 26 C 5.271431 2.370688 3.620220 2.358994 3.017025 27 C 6.426982 3.619180 2.345856 2.652222 3.658905 28 C 7.589226 4.071283 1.345338 4.035162 4.672496 29 C 7.832708 3.614266 2.349193 4.946107 5.145491 30 C 6.919363 2.344028 3.605184 4.795351 4.708682 31 C 5.605983 1.357526 4.059273 3.681915 3.680162 32 H 8.027225 6.925408 6.840151 4.788863 3.125870 33 H 6.817619 3.433968 5.039775 4.293912 2.133865 34 H 4.129603 4.774443 5.744028 0.976566 3.221749 35 H 2.845342 2.276341 6.218720 3.354444 4.120133 36 H 2.454349 7.240267 10.612938 6.055110 6.874787 37 H 4.424469 8.703790 11.370053 6.580963 7.283194 38 H 6.770438 10.780642 12.692955 7.986084 8.780120 39 H 7.115401 9.737005 9.783813 5.805833 7.448793 40 H 4.918651 7.365350 7.994589 3.638734 5.615849 41 H 6.570627 4.507643 2.585363 2.258271 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112936 43 H 7.354136 2.554271 4.505625 5.761816 5.435894 44 H 4.186256 2.294826 6.136814 3.358537 2.074346 45 H 3.532795 3.821740 6.767375 2.726179 2.042325 46 H 4.196412 4.643692 5.470442 2.617546 5.175025 47 H 3.436246 4.390957 6.571115 3.936941 5.960282 48 H 4.593224 3.475726 4.882339 3.362094 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433574 6.421716 0.000000 9 N 9.140543 11.220745 7.629017 0.000000 10 C 1.317434 1.358423 5.724899 9.903787 0.000000 11 C 2.200994 1.318668 5.660003 11.303664 2.087024 12 C 2.437581 3.602458 3.365347 10.022207 3.475125 13 C 3.303476 4.415656 2.969719 10.005788 4.296300 14 C 4.612447 5.899012 2.477097 10.046991 5.730594 15 C 5.741403 6.934308 3.180425 10.373507 6.784851 16 C 4.718845 6.436033 1.300248 8.886053 5.988523 17 C 6.051471 8.058615 2.302734 7.749851 7.363978 18 C 5.247965 7.370263 1.381593 6.857718 6.549614 19 C 8.214366 10.353474 6.488913 1.157220 9.063304 20 C 5.621264 7.855856 2.467293 5.384142 6.838754 21 C 6.523848 8.771620 3.729672 4.825820 7.696258 22 C 7.239446 9.484563 4.874556 3.504900 8.302545 23 C 7.161415 9.367066 5.086922 2.591465 8.131491 24 C 6.346317 8.511999 4.253890 3.506461 7.319879 25 C 5.523828 7.717480 2.875532 4.827909 6.632528 26 C 4.034163 4.378963 4.429815 11.345649 4.667247 27 C 4.409637 4.486977 5.192894 11.526328 4.793358 28 C 5.493256 5.065054 6.538874 12.842702 5.642445 29 C 6.183142 5.524633 7.208200 13.923972 6.315769 30 C 5.922254 5.433280 6.683941 13.784513 6.220302 31 C 4.914832 4.879231 5.358006 12.559785 5.444241 32 H 2.098004 2.150684 6.344561 9.601193 1.080948 33 H 3.229866 2.145189 6.157198 12.251864 3.146155 34 H 3.230477 5.010936 1.933012 8.156669 4.366466 35 H 5.091321 6.136738 3.316961 10.938492 6.148907 36 H 6.924962 8.953047 3.344975 7.700965 8.222053 37 H 6.892925 9.094254 4.065644 5.629524 8.089935 38 H 8.066781 10.291214 5.831110 3.485881 9.097257 39 H 6.604226 8.657392 4.894090 3.488859 7.457314 40 H 5.119170 7.208115 2.530723 5.641237 6.206019 41 H 4.201990 4.550503 4.944996 10.729437 4.595761 42 H 7.129320 6.249612 8.280943 14.926800 7.140257 43 H 6.715125 6.102994 7.438728 14.689729 6.986859 44 H 3.263699 3.958506 4.077591 10.951234 4.120689 45 H 2.520374 4.181391 2.755488 9.195442 3.746158 46 H 5.635926 6.957633 3.005709 9.656281 6.662365 47 H 6.638059 7.923501 3.472892 10.549284 7.743680 48 H 6.092835 6.951964 4.187346 11.338539 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976453 2.526698 1.506845 2.481719 17 C 7.236352 4.808040 4.826090 3.916754 4.665897 18 C 6.680750 4.390956 4.277089 3.673236 4.351178 19 C 10.349755 8.951807 8.927769 8.921264 9.276829 20 C 7.383739 5.363032 5.287827 4.937675 5.488937 21 C 8.362299 6.396932 6.525165 6.143799 6.775064 22 C 9.233759 7.471593 7.589843 7.341021 7.892039 23 C 9.233193 7.660961 7.624625 7.539662 7.941804 24 C 8.356044 6.823509 6.599956 6.600224 6.884444 25 C 7.388639 5.631524 5.348159 5.240417 5.573910 26 C 3.311824 2.515273 1.525467 2.537207 2.998824 27 C 3.728502 3.582608 2.535950 3.621158 3.663564 28 C 4.389198 4.717836 3.805916 4.764106 4.653951 29 C 4.697232 5.075126 4.347948 5.118542 5.094460 30 C 4.367885 4.385602 3.844190 4.417132 4.637188 31 C 3.678097 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222116 6.633792 7.634830 33 H 1.080397 2.862561 3.591019 4.876491 5.919296 34 H 4.378174 2.658182 1.930824 2.489939 3.085999 35 H 4.917046 2.740303 2.164064 1.091867 2.153751 36 H 8.159788 5.769116 5.885546 4.952577 5.662550 37 H 8.604624 6.548544 6.813258 6.306126 7.047893 38 H 10.066954 8.330084 8.549212 8.270338 8.869596 39 H 8.604192 7.280098 6.942026 7.076630 7.227361 40 H 6.845696 5.148808 4.635745 4.618395 4.802844 41 H 4.016013 3.827848 2.732285 3.865169 3.817034 42 H 5.527461 6.121990 5.430737 6.168616 6.057671 43 H 5.013216 5.061997 4.689608 5.088482 5.348192 44 H 2.726000 1.089814 2.184532 2.816710 4.228144 45 H 3.299219 1.089354 2.176918 2.735606 4.181213 46 H 6.069624 4.220290 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764202 10.295904 6.771165 27 C 4.878296 7.245451 6.566108 10.540946 7.384105 28 C 6.127901 8.532494 7.914708 11.877401 8.761553 29 C 6.575929 8.988851 8.556217 12.919434 9.553523 30 C 5.869397 8.216844 7.963501 12.729694 9.095425 31 C 4.530375 6.859199 6.612004 11.484809 7.766189 32 H 6.772568 7.962743 7.060513 8.854806 7.138095 33 H 5.741492 7.651105 7.229807 11.268226 8.081980 34 H 2.451169 4.201300 3.186768 7.100559 3.790041 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901217 7.149264 6.296223 9.786970 6.927984 42 H 7.639253 10.054215 9.631882 13.937843 10.623507 43 H 6.509480 8.771562 8.658743 13.616879 9.865586 44 H 3.391312 5.163529 5.013861 9.864994 6.126686 45 H 2.566229 3.952374 3.545706 8.111431 4.479853 46 H 2.769555 4.794068 4.199600 8.596582 5.102673 47 H 2.685484 4.465469 4.391186 9.443552 5.585745 48 H 3.436834 5.699225 5.407531 10.257521 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075596 9.032089 7.931291 6.723575 27 C 8.708500 9.616674 9.375171 8.161162 7.077488 28 C 10.088628 10.998328 10.734663 9.499881 8.439008 29 C 10.842941 11.851615 11.714366 10.535078 9.393699 30 C 10.318472 11.425876 11.450522 10.366116 9.137301 31 C 8.964454 10.094438 10.178186 9.144780 7.885515 32 H 7.904246 8.342069 8.066689 7.310044 6.814895 33 H 9.087712 10.044238 10.101192 9.207084 8.159293 34 H 5.113542 6.002988 5.845739 4.732420 3.546451 35 H 6.797440 8.066001 8.394745 7.543185 6.170653 36 H 2.929043 4.246081 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271300 9.065228 8.692092 7.425250 6.442467 42 H 11.919788 12.917795 12.752299 11.552658 10.432632 43 H 11.041165 12.200669 12.309050 11.271458 10.010175 44 H 7.081470 8.234115 8.545209 7.775764 6.546548 45 H 5.411417 6.506032 6.802087 6.089263 4.906374 46 H 6.455910 7.444834 7.324660 6.170921 4.939786 47 H 6.780480 7.938251 8.093232 7.130930 5.817636 48 H 7.837401 8.942074 8.944595 7.837214 6.554283 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638025 5.628033 6.451497 7.214077 7.222838 33 H 3.154582 3.663406 4.068301 4.068385 3.605784 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044225 4.092297 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334125 9.147344 10.513015 11.153249 10.504686 38 H 10.051030 10.637747 12.021082 12.844283 12.372089 39 H 8.156039 8.202209 9.488764 10.616710 10.588982 40 H 5.909363 6.146840 7.486505 8.491047 8.327081 41 H 2.145403 1.081278 2.144225 3.400275 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982131 4.913694 4.968199 4.034066 45 H 3.460707 4.489025 5.708186 6.127789 5.421317 46 H 3.319653 3.649656 4.729934 5.436236 5.220044 47 H 4.008904 4.725183 5.635939 5.959917 5.408477 48 H 2.672602 3.194831 3.928989 4.239611 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482849 0.000000 33 H 3.112240 4.160468 0.000000 34 H 4.435466 4.996803 4.958499 0.000000 35 H 2.825994 7.126518 4.790429 3.490808 0.000000 36 H 7.857976 8.771468 8.579799 5.241505 5.210260 37 H 9.129039 8.364950 9.264295 5.641462 6.806732 38 H 11.025360 9.094128 10.880903 7.025232 8.932639 39 H 9.443118 7.358031 9.480501 5.016874 8.082115 40 H 7.133606 6.456024 7.577534 2.763002 5.631868 41 H 3.363282 5.287712 4.219928 3.180650 4.520109 42 H 3.383830 7.994861 4.832782 6.932983 6.050646 43 H 2.132291 8.009835 4.112004 6.554897 4.560612 44 H 2.795309 5.157571 2.687343 3.642210 2.566841 45 H 4.096931 4.596039 3.788581 2.556627 3.026872 46 H 4.243606 7.405492 6.247123 2.661312 3.059937 47 H 4.431360 8.590076 6.841753 3.892253 2.515895 48 H 3.072646 7.889570 5.747162 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821454 10.108613 7.363617 5.465905 42 H 11.090127 12.235553 13.915614 11.593426 9.509796 43 H 9.718462 11.143412 13.114937 11.547309 9.242504 44 H 6.059217 7.091784 9.038674 8.290292 6.108941 45 H 4.860866 5.513438 7.322371 6.659473 4.598414 46 H 5.801910 6.886821 8.469249 6.397741 4.060297 47 H 5.352692 6.962116 8.866998 7.550227 5.159915 48 H 6.692473 8.111261 9.929697 8.104841 5.718833 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967134 4.508146 0.000000 45 H 4.571874 7.185465 6.066510 1.770685 0.000000 46 H 3.490946 6.390439 6.053683 4.763551 4.408175 47 H 4.893986 6.873572 5.987127 4.914530 4.827107 48 H 3.557200 5.135109 4.549721 4.420180 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781356627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000002 -0.000005 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1404 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2849 2394. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000206 -0.000000088 2 9 0.000000219 0.000000707 0.000000389 3 9 0.000000060 0.000000655 0.000000151 4 8 -0.000000012 0.000000128 -0.000000082 5 7 0.000000431 -0.000000150 0.000000543 6 7 0.000000118 -0.000000178 0.000000305 7 7 0.000000614 -0.000000099 0.000000626 8 7 -0.000000137 -0.000000051 -0.000000215 9 7 -0.000000540 -0.000001464 -0.000000757 10 6 0.000000391 -0.000000342 0.000000601 11 6 0.000000326 -0.000000096 0.000000526 12 6 0.000000282 0.000000205 0.000000341 13 6 0.000000092 0.000000209 0.000000105 14 6 0.000000013 0.000000367 0.000000027 15 6 -0.000000187 0.000000510 -0.000000244 16 6 -0.000000090 0.000000129 -0.000000082 17 6 -0.000000094 -0.000000085 -0.000000165 18 6 -0.000000179 -0.000000242 -0.000000218 19 6 -0.000000236 -0.000001336 -0.000000450 20 6 -0.000000210 -0.000000490 -0.000000356 21 6 -0.000000222 -0.000000653 -0.000000362 22 6 -0.000000422 -0.000000854 -0.000000393 23 6 -0.000000410 -0.000000984 -0.000000586 24 6 -0.000000353 -0.000000821 -0.000000645 25 6 -0.000000348 -0.000000529 -0.000000417 26 6 0.000000051 0.000000423 0.000000167 27 6 0.000000040 0.000000496 0.000000179 28 6 0.000000169 0.000000659 0.000000125 29 6 0.000000207 0.000000861 0.000000335 30 6 0.000000220 0.000000886 0.000000397 31 6 0.000000281 0.000000661 0.000000283 32 1 0.000000407 -0.000000534 0.000000523 33 1 0.000000495 0.000000250 0.000000613 34 1 -0.000000069 -0.000000030 -0.000000075 35 1 0.000000072 0.000000521 0.000000116 36 1 -0.000000186 -0.000000177 -0.000000220 37 1 -0.000000173 -0.000000634 -0.000000268 38 1 -0.000000282 -0.000001077 -0.000000423 39 1 -0.000000410 -0.000000890 -0.000000586 40 1 -0.000000300 -0.000000440 -0.000000406 41 1 0.000000011 0.000000300 0.000000020 42 1 0.000000249 0.000001016 0.000000366 43 1 0.000000330 0.000001032 0.000000480 44 1 0.000000365 0.000000299 0.000000413 45 1 0.000000134 -0.000000083 0.000000207 46 1 -0.000000259 0.000000402 -0.000000320 47 1 -0.000000251 0.000000615 -0.000000310 48 1 -0.000000151 0.000000705 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001464 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000056 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.36D-12 DEPred=-4.45D-11 R= 3.07D-02 Trust test= 3.07D-02 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.17875658D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.469444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976554 7.927019 6.670894 2 9 0 -1.997764 10.815086 2.821737 3 9 0 2.359744 9.388039 -0.061911 4 8 0 1.085623 8.421250 4.461238 5 7 0 1.126769 11.192986 5.092112 6 7 0 2.133648 10.914663 5.950918 7 7 0 2.715847 12.606073 4.574921 8 7 0 -0.490482 7.381941 6.489619 9 7 0 3.766035 4.254066 11.994196 10 6 0 3.058692 11.785220 5.601551 11 6 0 1.495614 12.200607 4.282495 12 6 0 -0.102820 10.428007 5.112364 13 6 0 -0.055579 9.191734 4.175585 14 6 0 -1.349485 8.336418 4.371342 15 6 0 -1.363217 7.113832 3.443058 16 6 0 -1.475574 7.878477 5.801368 17 6 0 -2.192671 7.231315 8.033138 18 6 0 -0.873232 7.015051 7.765430 19 6 0 2.984008 4.723198 11.281801 20 6 0 0.122018 6.432877 8.683168 21 6 0 -0.114138 6.374128 10.060770 22 6 0 0.817851 5.812391 10.915234 23 6 0 2.013703 5.303863 10.399533 24 6 0 2.264837 5.364890 9.026411 25 6 0 1.323776 5.925796 8.179828 26 6 0 0.065309 9.651162 2.725978 27 6 0 1.174696 9.300939 1.960739 28 6 0 1.276528 9.742006 0.653130 29 6 0 0.310458 10.530595 0.055134 30 6 0 -0.801528 10.887473 0.807227 31 6 0 -0.900512 10.445487 2.112998 32 1 0 4.012312 11.835289 6.108060 33 1 0 0.851266 12.602816 3.514185 34 1 0 0.925568 7.985663 5.320498 35 1 0 -2.207852 8.969393 4.137415 36 1 0 -2.742827 7.006208 8.933925 37 1 0 -1.027314 6.785520 10.475284 38 1 0 0.628423 5.772814 11.981485 39 1 0 3.192714 4.971068 8.628286 40 1 0 1.513359 5.968213 7.114574 41 1 0 1.952442 8.686516 2.392895 42 1 0 0.429439 10.854599 -0.971506 43 1 0 -1.592433 11.502708 0.395385 44 1 0 -0.928570 11.082722 4.834549 45 1 0 -0.245234 10.104504 6.142780 46 1 0 -0.478089 6.499651 3.616351 47 1 0 -2.251512 6.506135 3.627334 48 1 0 -1.372649 7.422601 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476893 3.880737 5.598395 2.842924 0.000000 6 N 5.963099 5.183652 6.207722 3.087817 1.352337 7 N 7.660945 5.338485 5.655331 4.492583 2.188486 8 N 2.551573 5.245164 7.420969 2.771029 4.369507 9 N 9.342945 12.665005 13.178962 9.016401 10.136720 10 C 7.242472 5.851178 6.189492 4.063202 2.083890 11 C 6.630859 4.032019 5.247011 3.805730 1.344183 12 C 4.116103 2.997935 5.823992 2.421453 1.448272 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848548 15 C 3.699061 3.806307 5.596184 2.956831 5.055582 16 C 1.735330 4.215988 7.167042 2.941136 4.273313 17 C 1.718774 6.327725 9.534452 4.992157 5.946693 18 C 2.540405 6.336003 8.794912 4.090501 5.348063 19 C 8.188603 11.554299 12.281297 7.987461 9.144383 20 C 3.985330 7.619292 9.498253 4.765172 6.046805 21 C 4.700655 8.699066 10.847692 6.081521 7.031985 22 C 6.073185 9.922668 11.647335 6.966485 7.934418 23 C 6.759168 10.192568 11.235749 6.770730 7.977289 24 C 6.291673 9.293675 9.939434 5.618959 7.123245 25 C 4.977410 7.977902 8.999257 4.484632 6.108690 26 C 5.271429 2.370688 3.620220 2.358993 3.017037 27 C 6.426982 3.619180 2.345856 2.652222 3.658912 28 C 7.589227 4.071283 1.345338 4.035162 4.672509 29 C 7.832710 3.614266 2.349193 4.946106 5.145511 30 C 6.919365 2.344028 3.605184 4.795351 4.708706 31 C 5.605984 1.357526 4.059273 3.681915 3.680183 32 H 8.027179 6.925442 6.840216 4.788861 3.125869 33 H 6.817631 3.434012 5.039719 4.293871 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221734 35 H 2.845341 2.276341 6.218725 3.354444 4.120135 36 H 2.454349 7.240270 10.612936 6.055105 6.874766 37 H 4.424471 8.703790 11.370038 6.580948 7.283157 38 H 6.770439 10.780647 12.692940 7.986074 8.780096 39 H 7.115399 9.737023 9.783813 5.805849 7.448820 40 H 4.918648 7.365366 7.994593 3.638756 5.615876 41 H 6.570625 4.507643 2.585363 2.258270 3.774904 42 H 8.864412 4.503506 2.589255 5.988862 6.112957 43 H 7.354139 2.554271 4.505625 5.761816 5.435921 44 H 4.186270 2.294824 6.136798 3.358536 2.074347 45 H 3.532769 3.821729 6.767379 2.726189 2.042324 46 H 4.196420 4.643684 5.470439 2.617551 5.175021 47 H 3.436256 4.390949 6.571118 3.936944 5.960280 48 H 4.593229 3.475713 4.882344 3.362100 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433552 6.421696 0.000000 9 N 9.140539 11.220720 7.629017 0.000000 10 C 1.317434 1.358423 5.724873 9.903763 0.000000 11 C 2.200994 1.318668 5.659993 11.303657 2.087024 12 C 2.437580 3.602458 3.365358 10.022235 3.475125 13 C 3.303484 4.415653 2.969722 10.005797 4.296305 14 C 4.612442 5.899011 2.477097 10.046991 5.730591 15 C 5.741406 6.934306 3.180422 10.373497 6.784854 16 C 4.718821 6.436020 1.300248 8.886053 5.988501 17 C 6.051424 8.058588 2.302734 7.749849 7.363931 18 C 5.247929 7.370235 1.381593 6.857718 6.549573 19 C 8.214357 10.353447 6.488913 1.157220 9.063276 20 C 5.621233 7.855826 2.467293 5.384142 6.838713 21 C 6.523794 8.771574 3.729670 4.825820 7.696194 22 C 7.239402 9.484518 4.874555 3.504900 8.302486 23 C 7.161400 9.367037 5.086922 2.591465 8.131458 24 C 6.346327 8.511987 4.253892 3.506461 7.319871 25 C 5.523833 7.717468 2.875534 4.827910 6.632518 26 C 4.034191 4.378978 4.429816 11.345655 4.667276 27 C 4.409673 4.486982 5.192892 11.526327 4.793392 28 C 5.493299 5.065074 6.538872 12.842699 5.642491 29 C 6.183187 5.524671 7.208199 13.923973 6.315823 30 C 5.922292 5.433326 6.683942 13.784520 6.220353 31 C 4.914863 4.879268 5.358009 12.559794 5.444280 32 H 2.098004 2.150684 6.344529 9.601155 1.080948 33 H 3.229865 2.145189 6.157194 12.251861 3.146155 34 H 3.230469 5.010906 1.933009 8.156673 4.366445 35 H 5.091315 6.136747 3.316961 10.938494 6.148907 36 H 6.924909 8.953018 3.344976 7.700963 8.222001 37 H 6.892852 9.094195 4.065640 5.629525 8.089853 38 H 8.066726 10.291160 5.831109 3.485881 9.097186 39 H 6.604260 8.657395 4.894092 3.488859 7.457329 40 H 5.119202 7.208121 2.530726 5.641237 6.206035 41 H 4.202023 4.550489 4.944992 10.729432 4.595784 42 H 7.129367 6.249654 8.280942 14.926799 7.140315 43 H 6.715163 6.103050 7.438730 14.689738 6.986913 44 H 3.263694 3.958508 4.077616 10.951273 4.120687 45 H 2.520366 4.181391 2.755503 9.195486 3.746153 46 H 5.635930 6.957621 3.005705 9.656269 6.662364 47 H 6.638056 7.923499 3.472886 10.549268 7.743678 48 H 6.092848 6.951970 4.187343 11.338530 6.995846 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386879 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895155 3.919048 2.562068 1.535127 0.000000 16 C 5.460380 2.976455 2.526698 1.506845 2.481720 17 C 7.236342 4.808039 4.826088 3.916754 4.665900 18 C 6.680738 4.390964 4.277090 3.673236 4.351177 19 C 10.349746 8.951832 8.927777 8.921264 9.276820 20 C 7.383726 5.363046 5.287830 4.937675 5.488932 21 C 8.362274 6.396936 6.525162 6.143798 6.775062 22 C 9.233737 7.471603 7.589843 7.341020 7.892035 23 C 9.233182 7.660984 7.624631 7.539662 7.941796 24 C 8.356045 6.823542 6.599969 6.600225 6.884432 25 C 7.388639 5.631555 5.348171 5.240418 5.573899 26 C 3.311825 2.515273 1.525467 2.537207 2.998823 27 C 3.728487 3.582607 2.535950 3.621160 3.663566 28 C 4.389192 4.717835 3.805916 4.764108 4.653951 29 C 4.697245 5.075126 4.347948 5.118543 5.094457 30 C 4.367913 4.385602 3.844191 4.417132 4.637183 31 C 3.678122 3.103678 2.557356 3.122478 3.617054 32 H 3.130481 4.461632 5.222124 6.633788 7.634835 33 H 1.080397 2.862560 3.591003 4.876492 5.919286 34 H 4.378146 2.658185 1.930825 2.489938 3.086002 35 H 4.917057 2.740299 2.164063 1.091867 2.153751 36 H 8.159777 5.769113 5.885544 4.952577 5.662554 37 H 8.604591 6.548536 6.813248 6.306123 7.047895 38 H 10.066926 8.330088 8.549208 8.270336 8.869594 39 H 8.604202 7.280140 6.942044 7.076632 7.227346 40 H 6.845709 5.148849 4.635765 4.618397 4.802829 41 H 4.015982 3.827846 2.732284 3.865171 3.817038 42 H 5.527476 6.121989 5.430737 6.168617 6.057668 43 H 5.013255 5.061998 4.689609 5.088482 5.348185 44 H 2.726005 1.089814 2.184532 2.816720 4.228150 45 H 3.299221 1.089354 2.176918 2.735597 4.181208 46 H 6.069609 4.220292 2.781829 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883316 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606244 5.700505 0.000000 20 C 3.598170 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716853 1.398931 22 C 5.973285 4.402620 3.771925 2.452132 2.418947 23 C 6.320349 5.196968 4.266269 1.434246 2.792679 24 C 5.541634 4.933509 3.763055 2.452704 2.418696 25 C 4.160096 3.753838 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295909 6.771166 27 C 4.878295 7.245449 6.566105 10.540945 7.384102 28 C 6.127901 8.532493 7.914706 11.877398 8.761550 29 C 6.575930 8.988852 8.556217 12.919434 9.553522 30 C 5.869399 8.216846 7.963503 12.729700 9.095428 31 C 4.530377 6.859201 6.612006 11.484817 7.766192 32 H 6.772541 7.962682 7.060460 8.854763 7.138040 33 H 5.741496 7.651112 7.229806 11.268222 8.081976 34 H 2.451165 4.201294 3.186764 7.100562 3.790038 35 H 2.120158 4.265889 4.331646 9.799379 5.703164 36 H 3.489942 1.079241 2.204732 6.597068 2.932392 37 H 4.820890 2.742420 2.723919 4.581959 2.158009 38 H 6.859626 5.067075 4.644700 2.672084 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782505 4.021672 2.686132 4.591149 2.147611 41 H 4.901216 7.149260 6.296219 9.786964 6.927978 42 H 7.639254 10.054216 9.631881 13.937842 10.623505 43 H 6.509482 8.771565 8.658746 13.616887 9.865591 44 H 3.391332 5.163550 5.013887 9.865032 6.126716 45 H 2.566222 3.952364 3.545715 8.111473 4.479876 46 H 2.769556 4.794072 4.199599 8.596570 5.102668 47 H 2.685485 4.465474 4.391183 9.443537 5.585738 48 H 3.436835 5.699227 5.407530 10.257512 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035567 9.075594 9.032093 7.931300 6.723583 27 C 8.708491 9.616667 9.375169 8.161165 7.077491 28 C 10.088620 10.998320 10.734660 9.499882 8.439010 29 C 10.842936 11.851611 11.714366 10.535081 9.393702 30 C 10.318471 11.425876 11.450526 10.366123 9.137308 31 C 8.964454 10.094440 10.178193 9.144790 7.885524 32 H 7.904162 8.341990 8.066641 7.310028 6.814877 33 H 9.087703 10.044228 10.101188 9.207085 8.159294 34 H 5.113533 6.002981 5.845741 4.732429 3.546461 35 H 6.797439 8.066001 8.394746 7.543188 6.170655 36 H 2.929046 4.246082 5.260282 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271288 9.065217 8.692085 7.425250 6.442468 42 H 11.919782 12.917791 12.752297 11.552660 10.432634 43 H 11.041166 12.200672 12.309056 11.271467 10.010183 44 H 7.081493 8.234142 8.545245 7.775806 6.546589 45 H 5.411427 6.506051 6.802124 6.089313 4.906420 46 H 6.455908 7.444829 7.324650 6.170906 4.939772 47 H 6.780478 7.938246 8.093219 7.130910 5.817618 48 H 7.837399 8.942070 8.944587 7.837204 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638060 5.628078 6.451559 7.214143 7.222897 33 H 3.154562 3.663358 4.068257 4.068367 3.605794 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761200 4.036022 4.987793 5.044230 4.092301 36 H 7.308900 8.320943 9.602675 10.028798 9.212821 37 H 8.334116 9.147331 10.513003 11.153240 10.504681 38 H 10.051025 10.637736 12.021072 12.844277 12.372087 39 H 8.156052 8.202217 9.488769 10.616717 10.588993 40 H 5.909377 6.146850 7.486513 8.491054 8.327091 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735550 3.982118 4.913680 4.968184 4.034053 45 H 3.460707 4.489029 5.708189 6.127787 5.421312 46 H 3.319649 3.649653 4.729930 5.436230 5.220036 47 H 4.008903 4.725185 5.635941 5.959915 5.408473 48 H 2.672600 3.194835 3.928991 4.239608 3.854500 31 32 33 34 35 31 C 0.000000 32 H 6.482893 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996785 4.958467 0.000000 35 H 2.825996 7.126516 4.790447 3.490807 0.000000 36 H 7.857977 8.771398 8.579808 5.241499 5.210259 37 H 9.129035 8.364846 9.264281 5.641447 6.806729 38 H 11.025360 9.094032 10.880890 7.025222 8.932638 39 H 9.443132 7.358044 9.480506 5.016891 8.082119 40 H 7.133619 6.456037 7.577541 2.763026 5.631871 41 H 3.363282 5.287748 4.219868 3.180648 4.520112 42 H 3.383830 7.994935 4.832765 6.932983 6.050651 43 H 2.132291 8.009896 4.112033 6.554897 4.560615 44 H 2.795299 5.157567 2.687353 3.642218 2.566849 45 H 4.096926 4.596032 3.788586 2.556641 3.026852 46 H 4.243600 7.405495 6.247100 2.661316 3.059937 47 H 4.431356 8.590074 6.841751 3.892254 2.515896 48 H 3.072638 7.889589 5.747151 3.761496 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.708951 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225209 8.821437 10.108598 7.363622 5.465914 42 H 11.090128 12.235544 13.915607 11.593431 9.509802 43 H 9.718466 11.143410 13.114938 11.547321 9.242515 44 H 6.059238 7.091797 9.038697 8.290340 6.108988 45 H 4.860854 5.513429 7.322383 6.659534 4.598471 46 H 5.801916 6.886823 8.469246 6.397722 4.060278 47 H 5.352697 6.962122 8.866996 7.550202 5.159889 48 H 6.692477 8.111262 9.929695 8.104828 5.718821 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472551 5.967119 4.508135 0.000000 45 H 4.571882 7.185463 6.066504 1.770685 0.000000 46 H 3.490947 6.390432 6.053674 4.763557 4.408178 47 H 4.893990 6.873571 5.987122 4.914539 4.827098 48 H 3.557208 5.135106 4.549711 4.420178 4.743268 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779342119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 0.000008 -0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2947 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000233 -0.000000040 2 9 0.000000378 0.000000663 0.000000327 3 9 0.000000191 0.000000604 0.000000034 4 8 0.000000073 -0.000000004 0.000000047 5 7 0.000000148 0.000000286 0.000000062 6 7 0.000000625 -0.000000412 0.000000719 7 7 0.000000230 -0.000000148 0.000000628 8 7 -0.000000173 -0.000000092 -0.000000174 9 7 -0.000000513 -0.000001425 -0.000000747 10 6 0.000000368 -0.000000486 0.000000349 11 6 0.000000638 0.000000132 0.000000722 12 6 0.000000104 -0.000000237 0.000000241 13 6 -0.000000010 0.000000457 0.000000094 14 6 0.000000017 0.000000327 0.000000010 15 6 -0.000000204 0.000000626 -0.000000150 16 6 -0.000000067 0.000000158 -0.000000138 17 6 -0.000000239 -0.000000088 -0.000000270 18 6 -0.000000124 -0.000000210 -0.000000223 19 6 -0.000000415 -0.000001271 -0.000000603 20 6 -0.000000268 -0.000000490 -0.000000243 21 6 -0.000000268 -0.000000715 -0.000000407 22 6 -0.000000162 -0.000001012 -0.000000491 23 6 -0.000000444 -0.000000956 -0.000000491 24 6 -0.000000408 -0.000000773 -0.000000472 25 6 -0.000000198 -0.000000577 -0.000000434 26 6 0.000000084 0.000000489 0.000000170 27 6 0.000000215 0.000000407 -0.000000001 28 6 -0.000000086 0.000000682 0.000000437 29 6 0.000000251 0.000000891 0.000000220 30 6 0.000000355 0.000000854 0.000000388 31 6 0.000000047 0.000000767 0.000000426 32 1 0.000000408 -0.000000546 0.000000481 33 1 0.000000496 0.000000259 0.000000716 34 1 -0.000000052 -0.000000096 -0.000000122 35 1 -0.000000005 0.000000560 0.000000057 36 1 -0.000000115 -0.000000191 -0.000000232 37 1 -0.000000184 -0.000000647 -0.000000263 38 1 -0.000000303 -0.000001090 -0.000000434 39 1 -0.000000394 -0.000000837 -0.000000576 40 1 -0.000000300 -0.000000376 -0.000000423 41 1 -0.000000019 0.000000309 0.000000003 42 1 0.000000233 0.000001025 0.000000399 43 1 0.000000321 0.000001057 0.000000504 44 1 0.000000271 0.000000285 0.000000389 45 1 0.000000209 -0.000000012 0.000000336 46 1 -0.000000233 0.000000371 -0.000000327 47 1 -0.000000253 0.000000583 -0.000000313 48 1 -0.000000139 0.000000667 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000063 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -3.37D-11 DEPred=-2.47D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-7.54073119D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 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D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.043957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927013 6.670889 2 9 0 -1.997753 10.815097 2.821753 3 9 0 2.359738 9.388039 -0.061916 4 8 0 1.085624 8.421234 4.461232 5 7 0 1.126777 11.192981 5.092106 6 7 0 2.133681 10.914645 5.950878 7 7 0 2.715834 12.606086 4.574899 8 7 0 -0.490485 7.381936 6.489620 9 7 0 3.766031 4.254086 11.994211 10 6 0 3.058712 11.785212 5.601502 11 6 0 1.495595 12.200620 4.282499 12 6 0 -0.102807 10.427993 5.112372 13 6 0 -0.055574 9.191726 4.175586 14 6 0 -1.349483 8.336414 4.371342 15 6 0 -1.363220 7.113830 3.443056 16 6 0 -1.475576 7.878472 5.801367 17 6 0 -2.192677 7.231308 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984003 4.723213 11.281814 20 6 0 0.122012 6.432874 8.683171 21 6 0 -0.114156 6.374108 10.060770 22 6 0 0.817833 5.812376 10.915237 23 6 0 2.013697 5.303871 10.399542 24 6 0 2.264843 5.364914 9.026424 25 6 0 1.323782 5.925816 8.179837 26 6 0 0.065313 9.651161 2.725981 27 6 0 1.174695 9.300935 1.960737 28 6 0 1.276525 9.742009 0.653130 29 6 0 0.310459 10.530607 0.055141 30 6 0 -0.801523 10.887488 0.807240 31 6 0 -0.900505 10.445495 2.113008 32 1 0 4.012345 11.835275 6.107985 33 1 0 0.851224 12.602843 3.514216 34 1 0 0.925570 7.985645 5.320491 35 1 0 -2.207848 8.969393 4.137414 36 1 0 -2.742835 7.006202 8.933920 37 1 0 -1.027342 6.785482 10.475280 38 1 0 0.628396 5.772786 11.981486 39 1 0 3.192730 4.971110 8.628303 40 1 0 1.513375 5.968245 7.114585 41 1 0 1.952439 8.686506 2.392887 42 1 0 0.429439 10.854617 -0.971497 43 1 0 -1.592425 11.502730 0.395404 44 1 0 -0.928564 11.082705 4.834572 45 1 0 -0.245205 10.104484 6.142788 46 1 0 -0.478095 6.499644 3.616350 47 1 0 -2.251517 6.506136 3.627330 48 1 0 -1.372649 7.422600 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476902 3.880719 5.598388 2.842935 0.000000 6 N 5.963128 5.183636 6.207683 3.087810 1.352338 7 N 7.660954 5.338452 5.655324 4.492604 2.188486 8 N 2.551573 5.245160 7.420973 2.771032 4.369513 9 N 9.342946 12.664994 13.178974 9.016401 10.136715 10 C 7.242497 5.851151 6.189452 4.063206 2.083890 11 C 6.630858 4.031989 5.247028 3.805757 1.344183 12 C 4.116105 2.997933 5.823993 2.421454 1.448273 13 C 4.044525 2.870585 4.881465 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699058 3.806314 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167044 2.941139 4.273319 17 C 1.718774 6.327720 9.534454 4.992161 5.946703 18 C 2.540405 6.335998 8.794918 4.090505 5.348071 19 C 8.188604 11.554288 12.281308 7.987461 9.144380 20 C 3.985330 7.619285 9.498261 4.765175 6.046810 21 C 4.700654 8.699063 10.847705 6.081531 7.032004 22 C 6.073185 9.922662 11.647349 6.966494 7.934432 23 C 6.759169 10.192558 11.235760 6.770731 7.977288 24 C 6.291675 9.293662 9.939440 5.618952 7.123231 25 C 4.977412 7.977890 8.999261 4.484624 6.108676 26 C 5.271429 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035162 4.672499 29 C 7.832707 3.614266 2.349193 4.946107 5.145495 30 C 6.919362 2.344028 3.605184 4.795351 4.708687 31 C 5.605981 1.357526 4.059273 3.681915 3.680166 32 H 8.027212 6.925415 6.840158 4.788859 3.125870 33 H 6.817616 3.433979 5.039772 4.293907 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221746 35 H 2.845341 2.276341 6.218720 3.354444 4.120134 36 H 2.454349 7.240264 10.612939 6.055110 6.874776 37 H 4.424469 8.703791 11.370054 6.580964 7.283189 38 H 6.770437 10.780643 12.692956 7.986085 8.780117 39 H 7.115401 9.737008 9.783816 5.805836 7.448794 40 H 4.918651 7.365351 7.994591 3.638737 5.615848 41 H 6.570627 4.507643 2.585363 2.258271 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112941 43 H 7.354134 2.554271 4.505625 5.761816 5.435900 44 H 4.186255 2.294825 6.136809 3.358537 2.074346 45 H 3.532784 3.821737 6.767376 2.726182 2.042325 46 H 4.196416 4.643692 5.470444 2.617546 5.175024 47 H 3.436252 4.390956 6.571117 3.936941 5.960281 48 H 4.593227 3.475726 4.882341 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421712 0.000000 9 N 9.140541 11.220740 7.629017 0.000000 10 C 1.317434 1.358423 5.724893 9.903781 0.000000 11 C 2.200994 1.318668 5.660001 11.303663 2.087024 12 C 2.437581 3.602458 3.365349 10.022213 3.475125 13 C 3.303476 4.415655 2.969721 10.005791 4.296299 14 C 4.612444 5.899012 2.477097 10.046991 5.730592 15 C 5.741401 6.934308 3.180424 10.373505 6.784850 16 C 4.718838 6.436029 1.300248 8.886053 5.988516 17 C 6.051458 8.058605 2.302734 7.749851 7.363964 18 C 5.247955 7.370255 1.381593 6.857718 6.549603 19 C 8.214363 10.353468 6.488914 1.157220 9.063297 20 C 5.621255 7.855848 2.467293 5.384142 6.838743 21 C 6.523838 8.771612 3.729672 4.825820 7.696247 22 C 7.239438 9.484555 4.874557 3.504900 8.302535 23 C 7.161410 9.367059 5.086922 2.591465 8.131484 24 C 6.346314 8.511993 4.253890 3.506461 7.319873 25 C 5.523822 7.717473 2.875532 4.827909 6.632520 26 C 4.034167 4.378966 4.429816 11.345652 4.667252 27 C 4.409641 4.486979 5.192895 11.526331 4.793362 28 C 5.493262 5.065059 6.538875 12.842704 5.642451 29 C 6.183149 5.524641 7.208201 13.923975 6.315778 30 C 5.922260 5.433290 6.683942 13.784516 6.220311 31 C 4.914838 4.879239 5.358007 12.559788 5.444248 32 H 2.098004 2.150684 6.344554 9.601185 1.080948 33 H 3.229866 2.145189 6.157198 12.251864 3.146155 34 H 3.230473 5.010930 1.933013 8.156671 4.366459 35 H 5.091319 6.136740 3.316961 10.938492 6.148906 36 H 6.924946 8.953035 3.344975 7.700965 8.222037 37 H 6.892914 9.094245 4.065644 5.629524 8.089922 38 H 8.066773 10.291205 5.831111 3.485881 9.097247 39 H 6.604226 8.657388 4.894090 3.488858 7.457310 40 H 5.119166 7.208109 2.530723 5.641237 6.206013 41 H 4.201994 4.550501 4.944997 10.729440 4.595762 42 H 7.129328 6.249621 8.280944 14.926803 7.140266 43 H 6.715132 6.103006 7.438729 14.689732 6.986869 44 H 3.263699 3.958505 4.077596 10.951242 4.120688 45 H 2.520375 4.181392 2.755490 9.195451 3.746158 46 H 5.635923 6.957631 3.005706 9.656278 6.662362 47 H 6.638056 7.923501 3.472890 10.549280 7.743677 48 H 6.092835 6.951966 4.187345 11.338537 6.995832 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386887 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895161 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481719 17 C 7.236344 4.808035 4.826088 3.916754 4.665899 18 C 6.680745 4.390956 4.277089 3.673236 4.351178 19 C 10.349753 8.951812 8.927772 8.921264 9.276827 20 C 7.383734 5.363033 5.287828 4.937675 5.488936 21 C 8.362294 6.396933 6.525166 6.143800 6.775063 22 C 9.233755 7.471596 7.589845 7.341021 7.892038 23 C 9.233190 7.660965 7.624627 7.539662 7.941802 24 C 8.356042 6.823514 6.599959 6.600224 6.884442 25 C 7.388635 5.631528 5.348161 5.240417 5.573908 26 C 3.311827 2.515273 1.525467 2.537207 2.998825 27 C 3.728502 3.582608 2.535950 3.621159 3.663566 28 C 4.389200 4.717836 3.805916 4.764107 4.653952 29 C 4.697238 5.075126 4.347948 5.118543 5.094462 30 C 4.367893 4.385601 3.844190 4.417132 4.637189 31 C 3.678104 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461633 5.222116 6.633790 7.634828 33 H 1.080397 2.862560 3.591018 4.876494 5.919298 34 H 4.378169 2.658183 1.930825 2.489938 3.085998 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159779 5.769110 5.885544 4.952577 5.662553 37 H 8.604619 6.548544 6.813259 6.306127 7.047893 38 H 10.066950 8.330086 8.549213 8.270338 8.869595 39 H 8.604190 7.280104 6.942029 7.076630 7.227358 40 H 6.845694 5.148811 4.635747 4.618394 4.802841 41 H 4.016010 3.827847 2.732285 3.865170 3.817035 42 H 5.527466 6.121990 5.430737 6.168617 6.057672 43 H 5.013225 5.061997 4.689608 5.088483 5.348193 44 H 2.725999 1.089814 2.184531 2.816712 4.228145 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069624 4.220290 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716853 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434246 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295907 6.771166 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877404 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729697 9.095426 31 C 4.530375 6.859198 6.612004 11.484812 7.766189 32 H 6.772561 7.962727 7.060500 8.854797 7.138082 33 H 5.741492 7.651101 7.229804 11.268225 8.081978 34 H 2.451169 4.201300 3.186769 7.100562 3.790042 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932392 37 H 4.820893 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644701 2.672084 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296224 9.786973 6.927986 42 H 7.639254 10.054215 9.631883 13.937845 10.623508 43 H 6.509480 8.771560 8.658743 13.616882 9.865587 44 H 3.391316 5.163530 5.013865 9.865001 6.126691 45 H 2.566225 3.952366 3.545705 8.111440 4.479856 46 H 2.769555 4.794070 4.199600 8.596579 5.102672 47 H 2.685485 4.465473 4.391186 9.443549 5.585744 48 H 3.436835 5.699226 5.407531 10.257519 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075597 9.032091 7.931294 6.723577 27 C 8.708501 9.616676 9.375173 8.161165 7.077490 28 C 10.088629 10.998329 10.734666 9.499883 8.439010 29 C 10.842942 11.851617 11.714369 10.535080 9.393701 30 C 10.318473 11.425877 11.450524 10.366118 9.137303 31 C 8.964455 10.094439 10.178188 9.144782 7.885516 32 H 7.904231 8.342056 8.066678 7.310035 6.814885 33 H 9.087710 10.044236 10.101191 9.207083 8.159291 34 H 5.113543 6.002990 5.845742 4.732422 3.546453 35 H 6.797440 8.066002 8.394745 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271301 9.065230 8.692094 7.425252 6.442469 42 H 11.919789 12.917797 12.752301 11.552660 10.432634 43 H 11.041166 12.200670 12.309052 11.271460 10.010177 44 H 7.081475 8.234121 8.545216 7.775770 6.546554 45 H 5.411420 6.506036 6.802094 6.089271 4.906379 46 H 6.455909 7.444832 7.324657 6.170917 4.939783 47 H 6.780479 7.938249 8.093229 7.130926 5.817633 48 H 7.837400 8.942072 8.944593 7.837212 6.554281 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638029 5.628037 6.451505 7.214086 7.222848 33 H 3.154584 3.663404 4.068300 4.068388 3.605791 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308899 8.320945 9.602676 10.028796 9.212817 37 H 8.334126 9.147345 10.513015 11.153250 10.504687 38 H 10.051031 10.637748 12.021084 12.844285 12.372090 39 H 8.156042 8.202212 9.488767 10.616713 10.588985 40 H 5.909365 6.146842 7.486507 8.491048 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913690 4.968194 4.034062 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319654 3.649657 4.729936 5.436238 5.220045 47 H 4.008904 4.725184 5.635941 5.959918 5.408478 48 H 2.672602 3.194832 3.928991 4.239613 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482856 0.000000 33 H 3.112248 4.160468 0.000000 34 H 4.435466 4.996797 4.958495 0.000000 35 H 2.825994 7.126517 4.790434 3.490808 0.000000 36 H 7.857974 8.771449 8.579793 5.241505 5.210259 37 H 9.129040 8.364934 9.264292 5.641463 6.806733 38 H 11.025362 9.094114 10.880901 7.025234 8.932639 39 H 9.443121 7.358025 9.480500 5.016877 8.082116 40 H 7.133607 6.456016 7.577532 2.763004 5.631868 41 H 3.363282 5.287714 4.219923 3.180649 4.520109 42 H 3.383830 7.994872 4.832785 6.932983 6.050646 43 H 2.132291 8.009845 4.112013 6.554897 4.560612 44 H 2.795306 5.157570 2.687342 3.642213 2.566843 45 H 4.096930 4.596040 3.788581 2.556631 3.026868 46 H 4.243607 7.405488 6.247124 2.661311 3.059937 47 H 4.431360 8.590073 6.841757 3.892253 2.515895 48 H 3.072647 7.889570 5.747166 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225213 8.821455 10.108614 7.363620 5.465908 42 H 11.090126 12.235554 13.915616 11.593429 9.509798 43 H 9.718460 11.143413 13.114938 11.547311 9.242506 44 H 6.059217 7.091789 9.038681 8.290299 6.108946 45 H 4.860857 5.513438 7.322375 6.659483 4.598420 46 H 5.801914 6.886821 8.469247 6.397738 4.060294 47 H 5.352696 6.962116 8.866997 7.550223 5.159912 48 H 6.692476 8.111261 9.929696 8.104838 5.718830 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508142 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490948 6.390441 6.053684 4.763553 4.408174 47 H 4.893987 6.873574 5.987128 4.914532 4.827104 48 H 3.557201 5.135111 4.549722 4.420180 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781596815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 -0.000006 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1439 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2835 2411. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000195 -0.000000109 2 9 0.000000172 0.000000730 0.000000412 3 9 0.000000003 0.000000670 0.000000193 4 8 -0.000000101 0.000000121 -0.000000042 5 7 0.000000423 -0.000000343 0.000000729 6 7 -0.000000043 -0.000000062 0.000000152 7 7 0.000000796 -0.000000138 0.000000617 8 7 -0.000000094 -0.000000049 -0.000000219 9 7 -0.000000350 -0.000001568 -0.000000590 10 6 0.000000392 -0.000000255 0.000000659 11 6 0.000000299 -0.000000147 0.000000483 12 6 0.000000350 0.000000396 0.000000350 13 6 0.000000135 0.000000112 0.000000107 14 6 -0.000000053 0.000000374 -0.000000039 15 6 -0.000000173 0.000000470 -0.000000267 16 6 -0.000000126 0.000000194 -0.000000082 17 6 -0.000000111 -0.000000095 -0.000000130 18 6 -0.000000214 -0.000000235 -0.000000244 19 6 -0.000000790 -0.000001019 -0.000000953 20 6 -0.000000198 -0.000000491 -0.000000417 21 6 -0.000000189 -0.000000660 -0.000000217 22 6 -0.000000170 -0.000000949 -0.000000458 23 6 -0.000000220 -0.000001082 -0.000000452 24 6 -0.000000372 -0.000000874 -0.000000336 25 6 -0.000000307 -0.000000592 -0.000000412 26 6 0.000000143 0.000000462 0.000000191 27 6 -0.000000043 0.000000513 0.000000240 28 6 0.000000269 0.000000645 0.000000013 29 6 0.000000183 0.000000860 0.000000381 30 6 0.000000178 0.000000894 0.000000396 31 6 0.000000367 0.000000601 0.000000243 32 1 0.000000388 -0.000000517 0.000000554 33 1 0.000000468 0.000000233 0.000000543 34 1 -0.000000061 -0.000000009 -0.000000089 35 1 0.000000080 0.000000488 0.000000108 36 1 -0.000000198 -0.000000187 -0.000000216 37 1 -0.000000187 -0.000000597 -0.000000277 38 1 -0.000000296 -0.000001038 -0.000000490 39 1 -0.000000477 -0.000000878 -0.000000605 40 1 -0.000000323 -0.000000448 -0.000000430 41 1 0.000000024 0.000000300 0.000000030 42 1 0.000000253 0.000001015 0.000000354 43 1 0.000000333 0.000001029 0.000000471 44 1 0.000000327 0.000000232 0.000000451 45 1 0.000000194 -0.000000044 0.000000171 46 1 -0.000000270 0.000000412 -0.000000318 47 1 -0.000000252 0.000000618 -0.000000309 48 1 -0.000000156 0.000000714 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001568 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000108 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 7.05D-11 DEPred=-2.04D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.80462515D-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= 2.84207048D-03 Quartic linear search produced a step of -0.89692. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 -0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 0.00000 -0.00000 2.05858 R21 2.95431 0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 0.00000 2.84753 R25 2.06333 -0.00000 -0.00000 0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 0.00000 2.03947 R31 2.78483 0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 0.00000 2.26184 A6 1.79095 0.00000 0.00000 -0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A17 1.85571 -0.00000 -0.00000 0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 -0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 -0.00000 0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 0.00000 -0.00000 1.92826 A43 2.11000 0.00000 -0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 -0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 0.00000 0.00000 2.08620 A47 2.20667 0.00000 -0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A56 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A57 2.09327 0.00000 -0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A62 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A63 2.10719 0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 -0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 -0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 -0.00000 0.00000 2.09183 A70 2.09017 -0.00000 -0.00000 0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 -0.00000 0.00000 2.07446 A74 2.13997 -0.00000 -0.00000 0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 0.00000 2.06186 A76 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A77 2.12268 -0.00000 -0.00000 0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 -0.00000 0.00000 -0.00000 2.07911 A79 2.12292 0.00000 -0.00000 0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 -0.00000 0.00000 2.08115 A81 2.07835 -0.00000 -0.00000 0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 -0.00000 0.00000 0.00000 2.05338 A83 2.15145 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 -0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 -0.00000 0.00000 0.00000 3.11364 D3 0.00694 -0.00000 -0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85314 0.00000 0.00000 0.00000 0.00000 -0.85314 D7 -2.95111 -0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 -0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 -0.00000 0.00000 -0.00000 -3.11436 D13 0.03545 -0.00000 -0.00000 0.00000 -0.00000 0.03544 D14 -1.56807 -0.00000 -0.00002 -0.00000 -0.00002 -1.56809 D15 2.57259 -0.00000 -0.00002 -0.00000 -0.00002 2.57257 D16 0.53219 -0.00000 -0.00002 -0.00000 -0.00002 0.53217 D17 1.54112 -0.00000 -0.00002 -0.00000 -0.00002 1.54111 D18 -0.60140 -0.00000 -0.00002 -0.00000 -0.00002 -0.60142 D19 -2.64180 -0.00000 -0.00002 -0.00000 -0.00002 -2.64182 D20 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 -0.00000 0.00000 0.00000 3.13438 D22 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D23 -3.13553 0.00000 -0.00000 -0.00000 -0.00000 -3.13553 D24 0.00196 -0.00000 -0.00000 0.00000 0.00000 0.00196 D25 3.13497 -0.00000 0.00000 -0.00000 -0.00000 3.13497 D26 -0.00701 -0.00000 0.00000 -0.00000 0.00000 -0.00701 D27 -3.12027 0.00000 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-0.00000 3.11279 D81 -3.13177 0.00000 0.00000 -0.00000 0.00000 -3.13177 D82 0.00245 0.00000 0.00000 0.00000 0.00000 0.00245 D83 0.00765 0.00000 0.00000 -0.00000 0.00000 0.00765 D84 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D85 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11724 -0.00000 -0.00000 0.00000 0.00000 -3.11724 D88 0.01527 0.00000 -0.00000 0.00000 0.00000 0.01527 D89 3.13929 0.00000 0.00000 -0.00000 0.00000 3.13929 D90 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D91 0.00674 0.00000 0.00000 -0.00000 0.00000 0.00674 D92 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D93 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D94 0.00229 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 D98 -3.13450 0.00000 0.00000 -0.00000 0.00000 -3.13450 D99 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D100 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D101 -3.12601 0.00000 -0.00000 0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D111 0.00116 0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D121 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.118048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927011 6.670889 2 9 0 -1.997765 10.815089 2.821741 3 9 0 2.359738 9.388044 -0.061917 4 8 0 1.085622 8.421247 4.461232 5 7 0 1.126772 11.192978 5.092117 6 7 0 2.133650 10.914649 5.950922 7 7 0 2.715856 12.606060 4.574930 8 7 0 -0.490483 7.381939 6.489616 9 7 0 3.766038 4.254086 11.994203 10 6 0 3.058698 11.785202 5.601557 11 6 0 1.495622 12.200599 4.282502 12 6 0 -0.102820 10.428002 5.112365 13 6 0 -0.055580 9.191732 4.175582 14 6 0 -1.349486 8.336415 4.371339 15 6 0 -1.363219 7.113831 3.443054 16 6 0 -1.475575 7.878473 5.801365 17 6 0 -2.192673 7.231308 8.033133 18 6 0 -0.873233 7.015049 7.765427 19 6 0 2.984010 4.723214 11.281806 20 6 0 0.122018 6.432878 8.683167 21 6 0 -0.114140 6.374130 10.060768 22 6 0 0.817850 5.812398 10.915235 23 6 0 2.013704 5.303874 10.399536 24 6 0 2.264840 5.364899 9.026415 25 6 0 1.323778 5.925801 8.179829 26 6 0 0.065307 9.651163 2.725976 27 6 0 1.174692 9.300940 1.960735 28 6 0 1.276523 9.742011 0.653127 29 6 0 0.310454 10.530603 0.055134 30 6 0 -0.801531 10.887481 0.807230 31 6 0 -0.900514 10.445491 2.112999 32 1 0 4.012317 11.835266 6.108066 33 1 0 0.851275 12.602813 3.514193 34 1 0 0.925568 7.985657 5.320491 35 1 0 -2.207853 8.969391 4.137413 36 1 0 -2.742829 7.006201 8.933920 37 1 0 -1.027318 6.785520 10.475281 38 1 0 0.628421 5.772822 11.981486 39 1 0 3.192719 4.971080 8.628291 40 1 0 1.513363 5.968217 7.114575 41 1 0 1.952438 8.686516 2.392888 42 1 0 0.429434 10.854610 -0.971505 43 1 0 -1.592436 11.502718 0.395390 44 1 0 -0.928567 11.082721 4.834551 45 1 0 -0.245236 10.104496 6.142779 46 1 0 -0.478090 6.499650 3.616344 47 1 0 -2.251513 6.506132 3.627330 48 1 0 -1.372653 7.422601 2.396453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797597 0.000000 5 N 5.476893 3.880739 5.598397 2.842922 0.000000 6 N 5.963098 5.183655 6.207726 3.087813 1.352338 7 N 7.660946 5.338490 5.655333 4.492577 2.188486 8 N 2.551573 5.245163 7.420970 2.771031 4.369501 9 N 9.342945 12.665001 13.178969 9.016402 10.136703 10 C 7.242472 5.851181 6.189495 4.063197 2.083890 11 C 6.630861 4.032023 5.247012 3.805726 1.344183 12 C 4.116104 2.997935 5.823993 2.421453 1.448272 13 C 4.044524 2.870585 4.881464 1.406266 2.498595 14 C 2.846559 2.994219 5.875204 2.438242 3.848548 15 C 3.699059 3.806310 5.596183 2.956830 5.055582 16 C 1.735330 4.215988 7.167043 2.941138 4.273311 17 C 1.718774 6.327724 9.534452 4.992159 5.946690 18 C 2.540405 6.336002 8.794914 4.090503 5.348056 19 C 8.188603 11.554295 12.281303 7.987463 9.144366 20 C 3.985330 7.619289 9.498257 4.765173 6.046794 21 C 4.700654 8.699062 10.847696 6.081523 7.031974 22 C 6.073185 9.922664 11.647339 6.966487 7.934405 23 C 6.759168 10.192564 11.235754 6.770732 7.977274 24 C 6.291674 9.293673 9.939440 5.618960 7.123230 25 C 4.977411 7.977901 8.999262 4.484633 6.108677 26 C 5.271429 2.370688 3.620220 2.358994 3.017039 27 C 6.426982 3.619180 2.345856 2.652221 3.658915 28 C 7.589227 4.071283 1.345338 4.035161 4.672512 29 C 7.832709 3.614266 2.349193 4.946106 5.145514 30 C 6.919365 2.344028 3.605184 4.795351 4.708709 31 C 5.605983 1.357526 4.059273 3.681915 3.680185 32 H 8.027177 6.925445 6.840219 4.788855 3.125869 33 H 6.817634 3.434017 5.039718 4.293867 2.133864 34 H 4.129599 4.774444 5.744027 0.976566 3.221730 35 H 2.845340 2.276342 6.218724 3.354444 4.120136 36 H 2.454349 7.240268 10.612937 6.055107 6.874763 37 H 4.424470 8.703785 11.370040 6.580950 7.283148 38 H 6.770438 10.780642 12.692944 7.986076 8.780083 39 H 7.115400 9.737022 9.783820 5.805850 7.448804 40 H 4.918649 7.365367 7.994598 3.638757 5.615863 41 H 6.570625 4.507643 2.585363 2.258270 3.774906 42 H 8.864411 4.503506 2.589255 5.988862 6.112960 43 H 7.354138 2.554271 4.505625 5.761816 5.435924 44 H 4.186275 2.294824 6.136797 3.358536 2.074347 45 H 3.532768 3.821727 6.767381 2.726190 2.042324 46 H 4.196419 4.643687 5.470438 2.617549 5.175018 47 H 3.436253 4.390954 6.571118 3.936943 5.960279 48 H 4.593227 3.475717 4.882345 3.362100 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433543 6.421688 0.000000 9 N 9.140516 11.220694 7.629017 0.000000 10 C 1.317434 1.358423 5.724864 9.903735 0.000000 11 C 2.200994 1.318668 5.659987 11.303636 2.087024 12 C 2.437581 3.602458 3.365354 10.022225 3.475125 13 C 3.303483 4.415651 2.969722 10.005796 4.296303 14 C 4.612440 5.899010 2.477097 10.046992 5.730589 15 C 5.741403 6.934304 3.180424 10.373503 6.784851 16 C 4.718817 6.436017 1.300248 8.886053 5.988497 17 C 6.051419 8.058584 2.302734 7.749849 7.363926 18 C 5.247919 7.370227 1.381593 6.857718 6.549563 19 C 8.214335 10.353423 6.488914 1.157220 9.063249 20 C 5.621218 7.855812 2.467293 5.384142 6.838697 21 C 6.523780 8.771559 3.729670 4.825820 7.696179 22 C 7.239385 9.484500 4.874555 3.504900 8.302467 23 C 7.161379 9.367016 5.086922 2.591465 8.131435 24 C 6.346305 8.511965 4.253892 3.506461 7.319847 25 C 5.523814 7.717450 2.875535 4.827910 6.632497 26 C 4.034193 4.378979 4.429816 11.345655 4.667278 27 C 4.409676 4.486983 5.192893 11.526330 4.793394 28 C 5.493303 5.065076 6.538873 12.842703 5.642494 29 C 6.183191 5.524675 7.208200 13.923975 6.315827 30 C 5.922296 5.433331 6.683943 13.784519 6.220357 31 C 4.914866 4.879271 5.358009 12.559792 5.444283 32 H 2.098004 2.150684 6.344518 9.601122 1.080948 33 H 3.229866 2.145189 6.157190 12.251843 3.146155 34 H 3.230464 5.010899 1.933010 8.156674 4.366438 35 H 5.091315 6.136749 3.316961 10.938493 6.148908 36 H 6.924903 8.953014 3.344976 7.700963 8.221995 37 H 6.892840 9.094184 4.065640 5.629525 8.089841 38 H 8.066709 10.291142 5.831109 3.485881 9.097167 39 H 6.604237 8.657370 4.894093 3.488859 7.457301 40 H 5.119183 7.208103 2.530727 5.641237 6.206013 41 H 4.202025 4.550488 4.944994 10.729437 4.595784 42 H 7.129372 6.249659 8.280943 14.926802 7.140320 43 H 6.715167 6.103056 7.438731 14.689736 6.986917 44 H 3.263695 3.958508 4.077615 10.951264 4.120687 45 H 2.520367 4.181392 2.755497 9.195476 3.746154 46 H 5.635925 6.957616 3.005708 9.656278 6.662357 47 H 6.638053 7.923498 3.472887 10.549274 7.743674 48 H 6.092848 6.951971 4.187345 11.338537 6.995845 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386878 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895155 3.919048 2.562067 1.535127 0.000000 16 C 5.460378 2.976454 2.526698 1.506845 2.481720 17 C 7.236339 4.808038 4.826088 3.916754 4.665900 18 C 6.680732 4.390960 4.277090 3.673236 4.351179 19 C 10.349727 8.951823 8.927776 8.921265 9.276826 20 C 7.383715 5.363040 5.287829 4.937675 5.488935 21 C 8.362263 6.396930 6.525161 6.143798 6.775065 22 C 9.233723 7.471595 7.589842 7.341020 7.892039 23 C 9.233165 7.660976 7.624630 7.539663 7.941801 24 C 8.356028 6.823534 6.599968 6.600227 6.884439 25 C 7.388625 5.631548 5.348171 5.240420 5.573905 26 C 3.311827 2.515273 1.525467 2.537207 2.998823 27 C 3.728487 3.582607 2.535950 3.621159 3.663565 28 C 4.389194 4.717836 3.805916 4.764108 4.653951 29 C 4.697249 5.075126 4.347948 5.118543 5.094459 30 C 4.367918 4.385602 3.844191 4.417133 4.637186 31 C 3.678126 3.103678 2.557357 3.122479 3.617057 32 H 3.130481 4.461632 5.222122 6.633785 7.634830 33 H 1.080397 2.862560 3.591002 4.876494 5.919288 34 H 4.378141 2.658185 1.930825 2.489938 3.086000 35 H 4.917060 2.740300 2.164063 1.091867 2.153751 36 H 8.159775 5.769112 5.885544 4.952577 5.662554 37 H 8.604581 6.548530 6.813247 6.306122 7.047896 38 H 10.066912 8.330081 8.549207 8.270336 8.869597 39 H 8.604183 7.280132 6.942044 7.076634 7.227354 40 H 6.845695 5.148843 4.635765 4.618399 4.802835 41 H 4.015981 3.827847 2.732284 3.865170 3.817036 42 H 5.527479 6.121990 5.430737 6.168617 6.057669 43 H 5.013260 5.061997 4.689609 5.088484 5.348189 44 H 2.726005 1.089814 2.184533 2.816723 4.228152 45 H 3.299221 1.089354 2.176918 2.735595 4.181206 46 H 6.069607 4.220291 2.781828 2.168653 1.091192 47 H 6.848154 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717952 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196968 4.266269 1.434245 2.792679 24 C 5.541634 4.933509 3.763055 2.452704 2.418696 25 C 4.160097 3.753838 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295909 6.771167 27 C 4.878296 7.245450 6.566106 10.540948 7.384104 28 C 6.127901 8.532493 7.914707 11.877401 8.761552 29 C 6.575930 8.988852 8.556218 12.919437 9.553523 30 C 5.869399 8.216845 7.963503 12.729700 9.095428 31 C 4.530377 6.859201 6.612006 11.484816 7.766192 32 H 6.772536 7.962676 7.060449 8.854732 7.138023 33 H 5.741496 7.651111 7.229802 11.268205 8.081968 34 H 2.451166 4.201297 3.186766 7.100563 3.790040 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820890 2.742420 2.723919 4.581958 2.158009 38 H 6.859626 5.067074 4.644700 2.672083 3.401621 39 H 6.183642 5.870715 4.631880 2.673226 3.401334 40 H 3.782506 4.021673 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296220 9.786969 6.927981 42 H 7.639255 10.054216 9.631882 13.937844 10.623507 43 H 6.509483 8.771564 8.658745 13.616886 9.865590 44 H 3.391334 5.163552 5.013886 9.865023 6.126712 45 H 2.566219 3.952361 3.545710 8.111463 4.479869 46 H 2.769557 4.794074 4.199603 8.596579 5.102674 47 H 2.685484 4.465472 4.391184 9.443543 5.585741 48 H 3.436835 5.699227 5.407532 10.257519 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035566 9.075593 9.032093 7.931301 6.723585 27 C 8.708493 9.616669 9.375172 8.161169 7.077494 28 C 10.088622 10.998323 10.734663 9.499886 8.439013 29 C 10.842936 11.851611 11.714368 10.535084 9.393705 30 C 10.318470 11.425875 11.450526 10.366125 9.137310 31 C 8.964452 10.094438 10.178192 9.144791 7.885525 32 H 7.904145 8.341968 8.066613 7.309999 6.814853 33 H 9.087693 10.044216 10.101173 9.207071 8.159284 34 H 5.113535 6.002984 5.845742 4.732430 3.546462 35 H 6.797437 8.066000 8.394745 7.543188 6.170656 36 H 2.929046 4.246082 5.260281 5.270596 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271291 9.065221 8.692090 7.425254 6.442472 42 H 11.919783 12.917792 12.752300 11.552664 10.432637 43 H 11.041164 12.200670 12.309055 11.271468 10.010185 44 H 7.081487 8.234135 8.545238 7.775799 6.546584 45 H 5.411419 6.506043 6.802115 6.089304 4.906411 46 H 6.455913 7.444836 7.324658 6.170915 4.939780 47 H 6.780480 7.938249 8.093224 7.130917 5.817623 48 H 7.837402 8.942074 8.944594 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638061 5.628079 6.451562 7.214148 7.222901 33 H 3.154563 3.663358 4.068258 4.068369 3.605798 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761199 4.036021 4.987792 5.044229 4.092301 36 H 7.308900 8.320944 9.602676 10.028798 9.212820 37 H 8.334115 9.147332 10.513003 11.153239 10.504679 38 H 10.051024 10.637738 12.021074 12.844277 12.372085 39 H 8.156054 8.202221 9.488774 10.616722 10.588996 40 H 5.909379 6.146854 7.486517 8.491058 8.327094 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735550 3.982117 4.913678 4.968182 4.034051 45 H 3.460707 4.489030 5.708190 6.127788 5.421311 46 H 3.319649 3.649652 4.729929 5.436231 5.220038 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672602 3.194836 3.928992 4.239611 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482896 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996777 4.958463 0.000000 35 H 2.825997 7.126516 4.790451 3.490807 0.000000 36 H 7.857977 8.771392 8.579807 5.241501 5.210259 37 H 9.129032 8.364832 9.264273 5.641449 6.806727 38 H 11.025357 9.094011 10.880877 7.025225 8.932636 39 H 9.443133 7.358011 9.480491 5.016891 8.082120 40 H 7.133621 6.456013 7.577531 2.763025 5.631873 41 H 3.363282 5.287748 4.219866 3.180648 4.520111 42 H 3.383830 7.994940 4.832768 6.932983 6.050650 43 H 2.132291 8.009901 4.112039 6.554897 4.560616 44 H 2.795298 5.157568 2.687353 3.642218 2.566853 45 H 4.096925 4.596034 3.788586 2.556642 3.026851 46 H 4.243601 7.405487 6.247099 2.661314 3.059937 47 H 4.431359 8.590069 6.841754 3.892253 2.515896 48 H 3.072641 7.889587 5.747155 3.761495 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316781 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743690 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821440 10.108602 7.363627 5.465918 42 H 11.090128 12.235544 13.915607 11.593436 9.509807 43 H 9.718464 11.143407 13.114935 11.547323 9.242518 44 H 6.059239 7.091792 9.038690 8.290333 6.108984 45 H 4.860851 5.513423 7.322375 6.659525 4.598464 46 H 5.801917 6.886827 8.469253 6.397732 4.060287 47 H 5.352696 6.962122 8.866999 7.550209 5.159896 48 H 6.692476 8.111263 9.929699 8.104837 5.718828 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472550 5.967117 4.508133 0.000000 45 H 4.571884 7.185463 6.066502 1.770685 0.000000 46 H 3.490944 6.390433 6.053676 4.763559 4.408176 47 H 4.893988 6.873574 5.987126 4.914542 4.827096 48 H 3.557207 5.135109 4.549715 4.420182 4.743268 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781739472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000007 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000010 0.000004 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3110 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3137 1520. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000000182 -0.000000090 2 9 0.000000315 0.000000694 0.000000380 3 9 0.000000102 0.000000624 0.000000086 4 8 -0.000000056 -0.000000091 0.000000033 5 7 0.000000117 0.000000010 0.000000401 6 7 0.000000459 -0.000000380 0.000000249 7 7 0.000000602 -0.000000103 0.000000732 8 7 -0.000000202 -0.000000027 -0.000000192 9 7 -0.000000545 -0.000001452 -0.000000752 10 6 0.000000384 -0.000000377 0.000000395 11 6 0.000000402 0.000000094 0.000000782 12 6 0.000000210 -0.000000026 0.000000297 13 6 0.000000061 0.000000410 0.000000124 14 6 -0.000000053 0.000000328 -0.000000040 15 6 -0.000000176 0.000000584 -0.000000172 16 6 0.000000009 0.000000183 -0.000000086 17 6 -0.000000188 -0.000000045 -0.000000189 18 6 -0.000000130 -0.000000264 -0.000000280 19 6 -0.000000301 -0.000001309 -0.000000521 20 6 -0.000000231 -0.000000486 -0.000000303 21 6 -0.000000279 -0.000000748 -0.000000399 22 6 -0.000000287 -0.000000957 -0.000000446 23 6 -0.000000425 -0.000000971 -0.000000529 24 6 -0.000000391 -0.000000765 -0.000000577 25 6 -0.000000243 -0.000000497 -0.000000408 26 6 0.000000148 0.000000482 0.000000229 27 6 0.000000129 0.000000429 0.000000074 28 6 0.000000047 0.000000668 0.000000285 29 6 0.000000219 0.000000886 0.000000274 30 6 0.000000318 0.000000878 0.000000354 31 6 0.000000160 0.000000696 0.000000389 32 1 0.000000397 -0.000000538 0.000000486 33 1 0.000000417 0.000000304 0.000000629 34 1 -0.000000030 -0.000000029 -0.000000095 35 1 0.000000025 0.000000537 0.000000044 36 1 -0.000000150 -0.000000211 -0.000000218 37 1 -0.000000194 -0.000000648 -0.000000262 38 1 -0.000000304 -0.000001104 -0.000000438 39 1 -0.000000393 -0.000000848 -0.000000580 40 1 -0.000000300 -0.000000389 -0.000000418 41 1 -0.000000004 0.000000307 0.000000013 42 1 0.000000234 0.000001019 0.000000387 43 1 0.000000320 0.000001053 0.000000492 44 1 0.000000268 0.000000184 0.000000396 45 1 0.000000268 0.000000053 0.000000284 46 1 -0.000000263 0.000000386 -0.000000322 47 1 -0.000000264 0.000000589 -0.000000321 48 1 -0.000000134 0.000000685 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001452 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000066 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -2.77D-11 DEPred=-5.12D-11 R= 5.42D-01 Trust test= 5.42D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.26996823D-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= 2.84207048D-03 Quartic linear search produced a step of -0.25925. Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 -0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.594524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927009 6.670888 2 9 0 -1.997762 10.815093 2.821745 3 9 0 2.359734 9.388039 -0.061920 4 8 0 1.085625 8.421246 4.461232 5 7 0 1.126774 11.192982 5.092114 6 7 0 2.133660 10.914650 5.950908 7 7 0 2.715850 12.606071 4.574921 8 7 0 -0.490481 7.381941 6.489619 9 7 0 3.766030 4.254078 11.994207 10 6 0 3.058703 11.785208 5.601540 11 6 0 1.495614 12.200608 4.282501 12 6 0 -0.102815 10.428002 5.112367 13 6 0 -0.055577 9.191732 4.175583 14 6 0 -1.349483 8.336416 4.371340 15 6 0 -1.363216 7.113832 3.443055 16 6 0 -1.475573 7.878474 5.801366 17 6 0 -2.192673 7.231305 8.033132 18 6 0 -0.873233 7.015048 7.765428 19 6 0 2.984004 4.723208 11.281810 20 6 0 0.122017 6.432878 8.683169 21 6 0 -0.114144 6.374124 10.060769 22 6 0 0.817844 5.812391 10.915236 23 6 0 2.013700 5.303870 10.399540 24 6 0 2.264840 5.364901 9.026419 25 6 0 1.323780 5.925805 8.179833 26 6 0 0.065309 9.651164 2.725977 27 6 0 1.174692 9.300939 1.960734 28 6 0 1.276521 9.742008 0.653126 29 6 0 0.310452 10.530601 0.055134 30 6 0 -0.801532 10.887481 0.807232 31 6 0 -0.900512 10.445492 2.113002 32 1 0 4.012327 11.835271 6.108041 33 1 0 0.851260 12.602825 3.514200 34 1 0 0.925572 7.985658 5.320492 35 1 0 -2.207850 8.969392 4.137414 36 1 0 -2.742831 7.006195 8.933917 37 1 0 -1.027324 6.785511 10.475281 38 1 0 0.628411 5.772810 11.981487 39 1 0 3.192721 4.971085 8.628297 40 1 0 1.513368 5.968224 7.114580 41 1 0 1.952438 8.686514 2.392887 42 1 0 0.429430 10.854607 -0.971505 43 1 0 -1.592436 11.502719 0.395393 44 1 0 -0.928566 11.082719 4.834557 45 1 0 -0.245226 10.104495 6.142781 46 1 0 -0.478087 6.499651 3.616345 47 1 0 -2.251509 6.506133 3.627332 48 1 0 -1.372651 7.422602 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476899 3.880734 5.598399 2.842925 0.000000 6 N 5.963110 5.183649 6.207717 3.087811 1.352338 7 N 7.660952 5.338480 5.655337 4.492584 2.188486 8 N 2.551573 5.245162 7.420971 2.771032 4.369504 9 N 9.342945 12.665002 13.178977 9.016407 10.136714 10 C 7.242482 5.851172 6.189488 4.063198 2.083890 11 C 6.630863 4.032014 5.247022 3.805734 1.344183 12 C 4.116107 2.997934 5.823995 2.421453 1.448272 13 C 4.044525 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875202 2.438242 3.848549 15 C 3.699057 3.806311 5.596180 2.956829 5.055582 16 C 1.735330 4.215987 7.167042 2.941138 4.273314 17 C 1.718774 6.327723 9.534452 4.992161 5.946696 18 C 2.540405 6.336001 8.794915 4.090505 5.348062 19 C 8.188603 11.554296 12.281310 7.987467 9.144377 20 C 3.985330 7.619289 9.498259 4.765176 6.046801 21 C 4.700654 8.699063 10.847700 6.081527 7.031984 22 C 6.073185 9.922664 11.647345 6.966492 7.934416 23 C 6.759168 10.192564 11.235760 6.770735 7.977283 24 C 6.291673 9.293672 9.939444 5.618962 7.123235 25 C 4.977411 7.977900 8.999264 4.484634 6.108680 26 C 5.271429 2.370688 3.620220 2.358994 3.017037 27 C 6.426981 3.619180 2.345856 2.652222 3.658915 28 C 7.589225 4.071283 1.345338 4.035162 4.672511 29 C 7.832707 3.614266 2.349193 4.946107 5.145512 30 C 6.919363 2.344028 3.605184 4.795351 4.708705 31 C 5.605983 1.357526 4.059273 3.681915 3.680181 32 H 8.027190 6.925436 6.840207 4.788855 3.125870 33 H 6.817632 3.434007 5.039740 4.293879 2.133864 34 H 4.129601 4.774444 5.744027 0.976566 3.221733 35 H 2.845341 2.276341 6.218721 3.354444 4.120135 36 H 2.454349 7.240268 10.612937 6.055110 6.874771 37 H 4.424469 8.703786 11.370045 6.580955 7.283161 38 H 6.770437 10.780643 12.692951 7.986081 8.780096 39 H 7.115400 9.737021 9.783824 5.805851 7.448807 40 H 4.918649 7.365364 7.994599 3.638754 5.615863 41 H 6.570625 4.507643 2.585363 2.258270 3.774908 42 H 8.864408 4.503506 2.589255 5.988862 6.112958 43 H 7.354136 2.554271 4.505625 5.761816 5.435919 44 H 4.186273 2.294824 6.136802 3.358537 2.074346 45 H 3.532776 3.821729 6.767381 2.726188 2.042324 46 H 4.196418 4.643688 5.470434 2.617548 5.175019 47 H 3.436249 4.390956 6.571113 3.936942 5.960280 48 H 4.593225 3.475720 4.882340 3.362100 5.265877 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433549 6.421694 0.000000 9 N 9.140532 11.220717 7.629018 0.000000 10 C 1.317434 1.358422 5.724871 9.903758 0.000000 11 C 2.200994 1.318668 5.659991 11.303652 2.087024 12 C 2.437581 3.602458 3.365352 10.022228 3.475125 13 C 3.303481 4.415652 2.969722 10.005798 4.296302 14 C 4.612441 5.899011 2.477097 10.046993 5.730590 15 C 5.741402 6.934305 3.180424 10.373503 6.784850 16 C 4.718823 6.436021 1.300248 8.886054 5.988502 17 C 6.051433 8.058594 2.302734 7.749849 7.363941 18 C 5.247931 7.370236 1.381593 6.857718 6.549576 19 C 8.214351 10.353444 6.488914 1.157220 9.063271 20 C 5.621231 7.855825 2.467293 5.384142 6.838713 21 C 6.523799 8.771577 3.729670 4.825820 7.696201 22 C 7.239405 9.484520 4.874556 3.504900 8.302491 23 C 7.161394 9.367034 5.086923 2.591465 8.131455 24 C 6.346313 8.511979 4.253893 3.506461 7.319860 25 C 5.523820 7.717461 2.875535 4.827910 6.632507 26 C 4.034186 4.378977 4.429816 11.345659 4.667271 27 C 4.409668 4.486985 5.192894 11.526336 4.793387 28 C 5.493294 5.065076 6.538873 12.842709 5.642486 29 C 6.183182 5.524671 7.208200 13.923981 6.315817 30 C 5.922288 5.433323 6.683942 13.784523 6.220347 31 C 4.914859 4.879264 5.358008 12.559795 5.444274 32 H 2.098004 2.150684 6.344527 9.601151 1.080948 33 H 3.229866 2.145189 6.157192 12.251857 3.146155 34 H 3.230464 5.010907 1.933012 8.156677 4.366442 35 H 5.091316 6.136747 3.316960 10.938494 6.148907 36 H 6.924921 8.953025 3.344976 7.700961 8.222013 37 H 6.892863 9.094203 4.065641 5.629524 8.089866 38 H 8.066732 10.291165 5.831109 3.485881 9.097195 39 H 6.604240 8.657383 4.894093 3.488859 7.457311 40 H 5.119182 7.208109 2.530727 5.641237 6.206017 41 H 4.202018 4.550494 4.944995 10.729444 4.595779 42 H 7.129363 6.249655 8.280943 14.926808 7.140310 43 H 6.715159 6.103046 7.438729 14.689739 6.986906 44 H 3.263696 3.958507 4.077610 10.951263 4.120687 45 H 2.520370 4.181392 2.755494 9.195474 3.746156 46 H 5.635923 6.957619 3.005709 9.656278 6.662356 47 H 6.638053 7.923499 3.472887 10.549272 7.743674 48 H 6.092845 6.951971 4.187346 11.338538 6.995842 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386880 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895157 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976454 2.526699 1.506845 2.481719 17 C 7.236344 4.808040 4.826089 3.916754 4.665898 18 C 6.680737 4.390960 4.277090 3.673236 4.351178 19 C 10.349741 8.951825 8.927778 8.921266 9.276825 20 C 7.383723 5.363040 5.287830 4.937675 5.488935 21 C 8.362274 6.396932 6.525164 6.143798 6.775064 22 C 9.233736 7.471598 7.589844 7.341021 7.892038 23 C 9.233177 7.660977 7.624632 7.539663 7.941801 24 C 8.356037 6.823532 6.599969 6.600227 6.884439 25 C 7.388632 5.631546 5.348170 5.240420 5.573905 26 C 3.311829 2.515273 1.525467 2.537206 2.998823 27 C 3.728495 3.582609 2.535950 3.621158 3.663563 28 C 4.389201 4.717837 3.805916 4.764106 4.653948 29 C 4.697251 5.075127 4.347948 5.118542 5.094457 30 C 4.367915 4.385603 3.844191 4.417131 4.637185 31 C 3.678122 3.103678 2.557356 3.122478 3.617057 32 H 3.130481 4.461633 5.222120 6.633786 7.634828 33 H 1.080397 2.862560 3.591007 4.876495 5.919292 34 H 4.378148 2.658184 1.930825 2.489938 3.086000 35 H 4.917057 2.740300 2.164063 1.091867 2.153751 36 H 8.159780 5.769116 5.885546 4.952577 5.662552 37 H 8.604593 6.548535 6.813251 6.306123 7.047895 38 H 10.066926 8.330085 8.549210 8.270337 8.869596 39 H 8.604192 7.280129 6.942043 7.076634 7.227355 40 H 6.845699 5.148837 4.635762 4.618399 4.802837 41 H 4.015992 3.827848 2.732284 3.865168 3.817033 42 H 5.527481 6.121991 5.430737 6.168615 6.057667 43 H 5.013254 5.061998 4.689609 5.088482 5.348188 44 H 2.726003 1.089814 2.184533 2.816721 4.228151 45 H 3.299221 1.089354 2.176918 2.735597 4.181207 46 H 6.069610 4.220290 2.781827 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245126 2.833691 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027599 2.501118 3.716852 1.398931 22 C 5.973285 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196967 4.266269 1.434245 2.792678 24 C 5.541635 4.933509 3.763055 2.452704 2.418695 25 C 4.160097 3.753838 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295912 6.771168 27 C 4.878295 7.245450 6.566107 10.540953 7.384106 28 C 6.127900 8.532493 7.914708 11.877407 8.761554 29 C 6.575929 8.988851 8.556218 12.919441 9.553525 30 C 5.869397 8.216844 7.963502 12.729703 9.095428 31 C 4.530376 6.859200 6.612005 11.484819 7.766192 32 H 6.772543 7.962694 7.060465 8.854760 7.138042 33 H 5.741496 7.651111 7.229804 11.268218 8.081973 34 H 2.451168 4.201300 3.186769 7.100566 3.790043 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597066 2.932392 37 H 4.820890 2.742419 2.723919 4.581958 2.158009 38 H 6.859626 5.067073 4.644700 2.672083 3.401621 39 H 6.183642 5.870715 4.631880 2.673226 3.401334 40 H 3.782506 4.021673 2.686132 4.591149 2.147611 41 H 4.901216 7.149262 6.296222 9.786975 6.927984 42 H 7.639253 10.054215 9.631882 13.937849 10.623508 43 H 6.509481 8.771563 8.658744 13.616888 9.865590 44 H 3.391330 5.163549 5.013882 9.865022 6.126708 45 H 2.566221 3.952366 3.545710 8.111461 4.479867 46 H 2.769557 4.794073 4.199603 8.596580 5.102674 47 H 2.685483 4.465469 4.391182 9.443540 5.585739 48 H 3.436834 5.699225 5.407531 10.257520 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784110 2.406219 1.384527 0.000000 26 C 8.035569 9.075597 9.032096 7.931302 6.723585 27 C 8.708496 9.616674 9.375176 8.161171 7.077496 28 C 10.088625 10.998327 10.734668 9.499889 8.439015 29 C 10.842939 11.851615 11.714371 10.535087 9.393706 30 C 10.318471 11.425877 11.450529 10.366126 9.137310 31 C 8.964453 10.094440 10.178193 9.144791 7.885524 32 H 7.904173 8.341998 8.066639 7.310016 6.814866 33 H 9.087700 10.044225 10.101183 9.207079 8.159290 34 H 5.113539 6.002988 5.845745 4.732431 3.546463 35 H 6.797438 8.066000 8.394746 7.543188 6.170656 36 H 2.929044 4.246080 5.260280 5.270595 4.274718 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271296 9.065226 8.692095 7.425258 6.442474 42 H 11.919785 12.917795 12.752304 11.552666 10.432638 43 H 11.041165 12.200671 12.309057 11.271468 10.010184 44 H 7.081486 8.234134 8.545235 7.775795 6.546579 45 H 5.411421 6.506044 6.802113 6.089298 4.906405 46 H 6.455913 7.444835 7.324658 6.170916 4.939782 47 H 6.780477 7.938246 8.093222 7.130916 5.817623 48 H 7.837401 8.942074 8.944594 7.837213 6.554281 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638053 5.628069 6.451549 7.214134 7.222888 33 H 3.154572 3.663375 4.068276 4.068381 3.605801 34 H 3.200854 3.616627 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044226 4.092298 36 H 7.308901 8.320944 9.602675 10.028797 9.212819 37 H 8.334118 9.147336 10.513007 11.153242 10.504680 38 H 10.051028 10.637744 12.021079 12.844281 12.372088 39 H 8.156055 8.202223 9.488777 10.616724 10.588997 40 H 5.909378 6.146853 7.486517 8.491058 8.327093 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735552 3.982121 4.913683 4.968187 4.034055 45 H 3.460707 4.489030 5.708190 6.127789 5.421313 46 H 3.319648 3.649649 4.729926 5.436228 5.220037 47 H 4.008903 4.725182 5.635938 5.959916 5.408476 48 H 2.672602 3.194833 3.928989 4.239608 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482886 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996780 4.958472 0.000000 35 H 2.825995 7.126516 4.790447 3.490808 0.000000 36 H 7.857976 8.771414 8.579807 5.241504 5.210259 37 H 9.129034 8.364864 9.264279 5.641454 6.806728 38 H 11.025360 9.094046 10.880887 7.025230 8.932637 39 H 9.443133 7.358023 9.480500 5.016891 8.082120 40 H 7.133619 6.456017 7.577536 2.763022 5.631872 41 H 3.363282 5.287740 4.219886 3.180648 4.520109 42 H 3.383830 7.994925 4.832780 6.932983 6.050647 43 H 2.132291 8.009888 4.112036 6.554897 4.560613 44 H 2.795301 5.157569 2.687349 3.642217 2.566851 45 H 4.096926 4.596036 3.788584 2.556638 3.026855 46 H 4.243601 7.405485 6.247106 2.661313 3.059937 47 H 4.431360 8.590068 6.841757 3.892252 2.515897 48 H 3.072642 7.889582 5.747160 3.761496 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282186 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821445 10.108608 7.363631 5.465918 42 H 11.090127 12.235546 13.915612 11.593438 9.509807 43 H 9.718463 11.143408 13.114937 11.547323 9.242516 44 H 6.059237 7.091792 9.038690 8.290328 6.108976 45 H 4.860857 5.513428 7.322378 6.659517 4.598454 46 H 5.801916 6.886826 8.469252 6.397735 4.060289 47 H 5.352691 6.962118 8.866995 7.550210 5.159897 48 H 6.692474 8.111262 9.929698 8.104839 5.718830 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967122 4.508137 0.000000 45 H 4.571882 7.185465 6.066504 1.770685 0.000000 46 H 3.490941 6.390430 6.053676 4.763557 4.408175 47 H 4.893985 6.873571 5.987126 4.914541 4.827098 48 H 3.557204 5.135106 4.549715 4.420182 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778947646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 884. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000215 -0.000000075 2 9 0.000000264 0.000000708 0.000000375 3 9 0.000000084 0.000000655 0.000000133 4 8 -0.000000076 -0.000000015 0.000000004 5 7 0.000000411 0.000000032 0.000000319 6 7 0.000000285 -0.000000281 0.000000463 7 7 0.000000449 -0.000000214 0.000000542 8 7 -0.000000177 -0.000000166 -0.000000192 9 7 -0.000000430 -0.000001436 -0.000000693 10 6 0.000000349 -0.000000402 0.000000567 11 6 0.000000381 0.000000132 0.000000572 12 6 0.000000262 0.000000055 0.000000354 13 6 0.000000100 0.000000271 0.000000118 14 6 -0.000000101 0.000000401 -0.000000069 15 6 -0.000000166 0.000000534 -0.000000204 16 6 -0.000000017 0.000000174 -0.000000102 17 6 -0.000000142 -0.000000053 -0.000000168 18 6 -0.000000149 -0.000000229 -0.000000257 19 6 -0.000000528 -0.000001248 -0.000000684 20 6 -0.000000254 -0.000000504 -0.000000324 21 6 -0.000000255 -0.000000726 -0.000000337 22 6 -0.000000244 -0.000000940 -0.000000456 23 6 -0.000000320 -0.000001001 -0.000000514 24 6 -0.000000368 -0.000000826 -0.000000458 25 6 -0.000000286 -0.000000542 -0.000000420 26 6 0.000000190 0.000000485 0.000000206 27 6 0.000000083 0.000000459 0.000000100 28 6 0.000000118 0.000000644 0.000000211 29 6 0.000000214 0.000000890 0.000000324 30 6 0.000000260 0.000000883 0.000000379 31 6 0.000000203 0.000000681 0.000000331 32 1 0.000000404 -0.000000536 0.000000532 33 1 0.000000508 0.000000218 0.000000647 34 1 -0.000000064 -0.000000018 -0.000000091 35 1 0.000000035 0.000000518 0.000000067 36 1 -0.000000154 -0.000000168 -0.000000220 37 1 -0.000000178 -0.000000629 -0.000000273 38 1 -0.000000290 -0.000001058 -0.000000447 39 1 -0.000000422 -0.000000853 -0.000000591 40 1 -0.000000309 -0.000000415 -0.000000428 41 1 0.000000005 0.000000304 0.000000013 42 1 0.000000249 0.000001032 0.000000377 43 1 0.000000335 0.000001049 0.000000491 44 1 0.000000256 0.000000196 0.000000377 45 1 0.000000225 0.000000028 0.000000296 46 1 -0.000000265 0.000000387 -0.000000310 47 1 -0.000000263 0.000000612 -0.000000320 48 1 -0.000000140 0.000000700 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000056 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 4.96D-11 DEPred=-1.59D-11 R=-3.11D+00 Trust test=-3.11D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.57172477D-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= 2.84207049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 -0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 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0.01423 0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13828 D108 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.911220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927019 6.670894 2 9 0 -1.997763 10.815087 2.821739 3 9 0 2.359747 9.388045 -0.061909 4 8 0 1.085620 8.421244 4.461236 5 7 0 1.126769 11.192982 5.092113 6 7 0 2.133650 10.914657 5.950916 7 7 0 2.715848 12.606067 4.574918 8 7 0 -0.490486 7.381936 6.489617 9 7 0 3.766042 4.254082 11.994196 10 6 0 3.058694 11.785213 5.601547 11 6 0 1.495614 12.200602 4.282495 12 6 0 -0.102820 10.428002 5.112366 13 6 0 -0.055580 9.191731 4.175585 14 6 0 -1.349487 8.336415 4.371341 15 6 0 -1.363220 7.113830 3.443056 16 6 0 -1.475577 7.878474 5.801367 17 6 0 -2.192673 7.231314 8.033137 18 6 0 -0.873235 7.015049 7.765429 19 6 0 2.984012 4.723209 11.281801 20 6 0 0.122015 6.432876 8.683167 21 6 0 -0.114140 6.374128 10.060769 22 6 0 0.817851 5.812394 10.915233 23 6 0 2.013704 5.303869 10.399533 24 6 0 2.264837 5.364893 9.026411 25 6 0 1.323774 5.925797 8.179827 26 6 0 0.065309 9.651161 2.725979 27 6 0 1.174696 9.300939 1.960740 28 6 0 1.276530 9.742011 0.653132 29 6 0 0.310462 10.530603 0.055138 30 6 0 -0.801525 10.887479 0.807231 31 6 0 -0.900510 10.445489 2.113000 32 1 0 4.012315 11.835281 6.108054 33 1 0 0.851264 12.602812 3.514186 34 1 0 0.925565 7.985655 5.320495 35 1 0 -2.207853 8.969391 4.137413 36 1 0 -2.742829 7.006210 8.933925 37 1 0 -1.027316 6.785519 10.475284 38 1 0 0.628425 5.772819 11.981485 39 1 0 3.192715 4.971074 8.628286 40 1 0 1.513357 5.968212 7.114573 41 1 0 1.952441 8.686515 2.392895 42 1 0 0.429444 10.854611 -0.971500 43 1 0 -1.592429 11.502717 0.395390 44 1 0 -0.928570 11.082717 4.834552 45 1 0 -0.245233 10.104499 6.142781 46 1 0 -0.478092 6.499648 3.616349 47 1 0 -2.251515 6.506133 3.627331 48 1 0 -1.372651 7.422600 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650604 4.233874 4.797597 0.000000 5 N 5.476891 3.880735 5.598390 2.842926 0.000000 6 N 5.963099 5.183651 6.207715 3.087818 1.352337 7 N 7.660944 5.338480 5.655319 4.492583 2.188486 8 N 2.551573 5.245164 7.420970 2.771029 4.369508 9 N 9.342946 12.664999 13.178956 9.016395 10.136707 10 C 7.242473 5.851174 6.189481 4.063202 2.083890 11 C 6.630857 4.032014 5.247003 3.805731 1.344183 12 C 4.116101 2.997935 5.823991 2.421454 1.448272 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994218 5.875206 2.438242 3.848549 15 C 3.699062 3.806308 5.596187 2.956830 5.055582 16 C 1.735330 4.215988 7.167044 2.941136 4.273313 17 C 1.718774 6.327724 9.534453 4.992156 5.946691 18 C 2.540405 6.336002 8.794913 4.090500 5.348061 19 C 8.188604 11.554294 12.281292 7.987456 9.144372 20 C 3.985330 7.619290 9.498254 4.765170 6.046802 21 C 4.700655 8.699064 10.847692 6.081520 7.031981 22 C 6.073186 9.922664 11.647333 6.966483 7.934411 23 C 6.759169 10.192563 11.235746 6.770726 7.977281 24 C 6.291673 9.293671 9.939432 5.618955 7.123237 25 C 4.977410 7.977899 8.999256 4.484629 6.108685 26 C 5.271429 2.370688 3.620220 2.358993 3.017035 27 C 6.426982 3.619180 2.345856 2.652221 3.658910 28 C 7.589228 4.071283 1.345338 4.035161 4.672504 29 C 7.832711 3.614266 2.349193 4.946106 5.145505 30 C 6.919366 2.344028 3.605184 4.795350 4.708700 31 C 5.605983 1.357526 4.059273 3.681914 3.680179 32 H 8.027180 6.925438 6.840203 4.788861 3.125869 33 H 6.817628 3.434006 5.039712 4.293871 2.133864 34 H 4.129596 4.774444 5.744027 0.976566 3.221736 35 H 2.845341 2.276341 6.218726 3.354444 4.120135 36 H 2.454349 7.240268 10.612937 6.055105 6.874763 37 H 4.424471 8.703788 11.370038 6.580947 7.283154 38 H 6.770439 10.780643 12.692938 7.986071 8.780089 39 H 7.115399 9.737019 9.783810 5.805844 7.448811 40 H 4.918648 7.365363 7.994593 3.638752 5.615871 41 H 6.570626 4.507643 2.585363 2.258270 3.774903 42 H 8.864413 4.503506 2.589255 5.988862 6.112950 43 H 7.354139 2.554271 4.505625 5.761816 5.435915 44 H 4.186266 2.294824 6.136797 3.358536 2.074347 45 H 3.532768 3.821730 6.767378 2.726190 2.042324 46 H 4.196421 4.643686 5.470443 2.617549 5.175021 47 H 3.436258 4.390951 6.571122 3.936943 5.960280 48 H 4.593231 3.475716 4.882348 3.362099 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433554 6.421697 0.000000 9 N 9.140525 11.220706 7.629016 0.000000 10 C 1.317434 1.358423 5.724875 9.903748 0.000000 11 C 2.200994 1.318668 5.659993 11.303643 2.087024 12 C 2.437580 3.602458 3.365357 10.022224 3.475125 13 C 3.303484 4.415651 2.969722 10.005791 4.296304 14 C 4.612443 5.899010 2.477097 10.046989 5.730591 15 C 5.741407 6.934304 3.180421 10.373498 6.784853 16 C 4.718823 6.436020 1.300248 8.886052 5.988502 17 C 6.051424 8.058587 2.302734 7.749851 7.363931 18 C 5.247929 7.370235 1.381593 6.857718 6.549574 19 C 8.214346 10.353436 6.488912 1.157220 9.063264 20 C 5.621231 7.855824 2.467293 5.384142 6.838712 21 C 6.523792 8.771571 3.729670 4.825820 7.696193 22 C 7.239396 9.484512 4.874555 3.504900 8.302482 23 C 7.161391 9.367029 5.086921 2.591465 8.131450 24 C 6.346318 8.511979 4.253891 3.506460 7.319864 25 C 5.523828 7.717464 2.875533 4.827909 6.632513 26 C 4.034189 4.378972 4.429816 11.345648 4.667272 27 C 4.409670 4.486975 5.192893 11.526321 4.793385 28 C 5.493293 5.065062 6.538873 12.842693 5.642481 29 C 6.183180 5.524658 7.208200 13.923967 6.315812 30 C 5.922287 5.433315 6.683943 13.784513 6.220344 31 C 4.914860 4.879260 5.358008 12.559787 5.444274 32 H 2.098004 2.150684 6.344531 9.601140 1.080948 33 H 3.229866 2.145189 6.157193 12.251848 3.146155 34 H 3.230473 5.010908 1.933009 8.156668 4.366448 35 H 5.091317 6.136746 3.316961 10.938492 6.148908 36 H 6.924908 8.953016 3.344975 7.700965 8.222000 37 H 6.892851 9.094194 4.065641 5.629525 8.089853 38 H 8.066719 10.291154 5.831109 3.485881 9.097181 39 H 6.604250 8.657385 4.894091 3.488858 7.457319 40 H 5.119197 7.208116 2.530725 5.641237 6.206030 41 H 4.202020 4.550484 4.944993 10.729426 4.595778 42 H 7.129360 6.249639 8.280943 14.926793 7.140303 43 H 6.715158 6.103038 7.438731 14.689731 6.986903 44 H 3.263695 3.958508 4.077614 10.951262 4.120687 45 H 2.520367 4.181392 2.755502 9.195474 3.746154 46 H 5.635930 6.957619 3.005704 9.656270 6.662362 47 H 6.638057 7.923497 3.472886 10.549272 7.743677 48 H 6.092848 6.951967 4.187343 11.338531 6.995843 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386877 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895153 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976454 2.526698 1.506845 2.481720 17 C 7.236339 4.808036 4.826087 3.916754 4.665902 18 C 6.680736 4.390961 4.277089 3.673236 4.351178 19 C 10.349735 8.951822 8.927772 8.921263 9.276821 20 C 7.383722 5.363041 5.287828 4.937674 5.488933 21 C 8.362270 6.396931 6.525160 6.143798 6.775063 22 C 9.233731 7.471596 7.589839 7.341019 7.892036 23 C 9.233174 7.660976 7.624627 7.539661 7.941797 24 C 8.356037 6.823535 6.599965 6.600224 6.884434 25 C 7.388634 5.631549 5.348168 5.240418 5.573900 26 C 3.311822 2.515272 1.525467 2.537207 2.998824 27 C 3.728482 3.582606 2.535950 3.621161 3.663567 28 C 4.389184 4.717834 3.805916 4.764109 4.653954 29 C 4.697236 5.075124 4.347948 5.118545 5.094462 30 C 4.367905 4.385600 3.844191 4.417133 4.637187 31 C 3.678116 3.103677 2.557356 3.122479 3.617057 32 H 3.130481 4.461632 5.222123 6.633788 7.634833 33 H 1.080397 2.862560 3.591001 4.876490 5.919284 34 H 4.378147 2.658186 1.930825 2.489937 3.085999 35 H 4.917056 2.740300 2.164064 1.091867 2.153751 36 H 8.159774 5.769109 5.885542 4.952577 5.662556 37 H 8.604588 6.548532 6.813247 6.306123 7.047896 38 H 10.066919 8.330081 8.549205 8.270336 8.869596 39 H 8.604193 7.280132 6.942040 7.076631 7.227347 40 H 6.845704 5.148843 4.635762 4.618396 4.802829 41 H 4.015979 3.827846 2.732284 3.865171 3.817039 42 H 5.527465 6.121987 5.430737 6.168619 6.057673 43 H 5.013245 5.061996 4.689609 5.088484 5.348190 44 H 2.726005 1.089814 2.184532 2.816720 4.228149 45 H 3.299221 1.089354 2.176919 2.735598 4.181209 46 H 6.069608 4.220292 2.781828 2.168653 1.091192 47 H 6.848152 4.712035 3.512142 2.171897 1.091935 48 H 5.883314 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717953 3.027600 2.501118 3.716852 1.398931 22 C 5.973285 4.402621 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933510 3.763055 2.452704 2.418696 25 C 4.160095 3.753838 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764201 10.295904 6.771165 27 C 4.878296 7.245449 6.566105 10.540940 7.384101 28 C 6.127902 8.532493 7.914706 11.877393 8.761549 29 C 6.575931 8.988852 8.556217 12.919429 9.553522 30 C 5.869399 8.216846 7.963503 12.729695 9.095427 31 C 4.530377 6.859200 6.612006 11.484812 7.766191 32 H 6.772543 7.962684 7.060462 8.854752 7.138040 33 H 5.741494 7.651108 7.229804 11.268211 8.081972 34 H 2.451165 4.201294 3.186763 7.100558 3.790037 35 H 2.120158 4.265889 4.331647 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597069 2.932392 37 H 4.820891 2.742421 2.723919 4.581958 2.158009 38 H 6.859626 5.067075 4.644701 2.672083 3.401621 39 H 6.183640 5.870715 4.631879 2.673226 3.401334 40 H 3.782504 4.021673 2.686131 4.591149 2.147611 41 H 4.901216 7.149260 6.296219 9.786960 6.927978 42 H 7.639256 10.054217 9.631882 13.937837 10.623505 43 H 6.509483 8.771565 8.658746 13.616882 9.865589 44 H 3.391330 5.163546 5.013883 9.865022 6.126711 45 H 2.566222 3.952361 3.545712 8.111462 4.479871 46 H 2.769556 4.794074 4.199600 8.596572 5.102669 47 H 2.685485 4.465476 4.391185 9.443541 5.585740 48 H 3.436835 5.699228 5.407531 10.257513 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035565 9.075591 9.032089 7.931296 6.723581 27 C 8.708490 9.616664 9.375165 8.161162 7.077489 28 C 10.088619 10.998318 10.734657 9.499879 8.439008 29 C 10.842935 11.851608 11.714362 10.535078 9.393701 30 C 10.318469 11.425873 11.450523 10.366120 9.137306 31 C 8.964452 10.094436 10.178189 9.144787 7.885522 32 H 7.904162 8.341986 8.066633 7.310020 6.814873 33 H 9.087698 10.044221 10.101180 9.207077 8.159289 34 H 5.113531 6.002979 5.845738 4.732426 3.546459 35 H 6.797439 8.066001 8.394745 7.543187 6.170654 36 H 2.929047 4.246083 5.260283 5.270597 4.274719 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271287 9.065215 8.692082 7.425247 6.442466 42 H 11.919781 12.917788 12.752294 11.552657 10.432633 43 H 11.041164 12.200669 12.309052 11.271464 10.010182 44 H 7.081487 8.234135 8.545237 7.775798 6.546583 45 H 5.411422 6.506044 6.802115 6.089304 4.906413 46 H 6.455909 7.444830 7.324651 6.170907 4.939773 47 H 6.780481 7.938249 8.093222 7.130913 5.817620 48 H 7.837400 8.942071 8.944588 7.837205 6.554275 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638055 5.628071 6.451548 7.214131 7.222887 33 H 3.154558 3.663355 4.068251 4.068357 3.605784 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761200 4.036022 4.987793 5.044231 4.092302 36 H 7.308899 8.320943 9.602676 10.028798 9.212820 37 H 8.334115 9.147330 10.513002 11.153239 10.504680 38 H 10.051022 10.637733 12.021069 12.844274 12.372084 39 H 8.156048 8.202213 9.488766 10.616714 10.588990 40 H 5.909375 6.146849 7.486512 8.491053 8.327090 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735550 3.982118 4.913678 4.968182 4.034052 45 H 3.460707 4.489029 5.708188 6.127786 5.421311 46 H 3.319650 3.649655 4.729933 5.436234 5.220040 47 H 4.008904 4.725187 5.635944 5.959920 5.408478 48 H 2.672602 3.194837 3.928995 4.239614 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482887 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996788 4.958468 0.000000 35 H 2.825997 7.126517 4.790444 3.490807 0.000000 36 H 7.857976 8.771399 8.579803 5.241498 5.210260 37 H 9.129033 8.364847 9.264277 5.641446 6.806730 38 H 11.025356 9.094028 10.880883 7.025220 8.932637 39 H 9.443128 7.358033 9.480497 5.016887 8.082117 40 H 7.133617 6.456033 7.577536 2.763022 5.631870 41 H 3.363282 5.287742 4.219866 3.180648 4.520112 42 H 3.383830 7.994921 4.832755 6.932983 6.050652 43 H 2.132291 8.009886 4.112022 6.554897 4.560616 44 H 2.795299 5.157567 2.687353 3.642218 2.566849 45 H 4.096926 4.596033 3.788586 2.556642 3.026855 46 H 4.243602 7.405493 6.247098 2.661313 3.059937 47 H 4.431359 8.590073 6.841749 3.892252 2.515896 48 H 3.072641 7.889586 5.747148 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.708952 2.456762 0.000000 39 H 6.282188 4.950988 4.296781 0.000000 40 H 4.743691 4.291549 4.950568 2.471003 0.000000 41 H 8.225209 8.821437 10.108596 7.363619 5.465913 42 H 11.090129 12.235544 13.915604 11.593428 9.509802 43 H 9.718465 11.143409 13.114934 11.547317 9.242514 44 H 6.059233 7.091792 9.038689 8.290331 6.108982 45 H 4.860850 5.513425 7.322376 6.659525 4.598465 46 H 5.801918 6.886825 8.469248 6.397724 4.060279 47 H 5.352700 6.962124 8.867000 7.550205 5.159891 48 H 6.692479 8.111263 9.929696 8.104829 5.718821 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472550 5.967117 4.508133 0.000000 45 H 4.571881 7.185462 6.066503 1.770685 0.000000 46 H 3.490948 6.390437 6.053678 4.763557 4.408178 47 H 4.893991 6.873577 5.987127 4.914538 4.827100 48 H 3.557209 5.135112 4.549717 4.420179 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724398 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4784122326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2148 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2406 2203. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000000184 -0.000000073 2 9 0.000000302 0.000000682 0.000000374 3 9 0.000000097 0.000000606 0.000000082 4 8 0.000000048 0.000000060 0.000000031 5 7 0.000000059 0.000000039 0.000000378 6 7 0.000000428 -0.000000345 0.000000284 7 7 0.000000497 -0.000000092 0.000000818 8 7 -0.000000110 0.000000035 -0.000000188 9 7 -0.000000595 -0.000001450 -0.000000763 10 6 0.000000509 -0.000000342 0.000000420 11 6 0.000000476 -0.000000032 0.000000662 12 6 0.000000181 0.000000008 0.000000243 13 6 0.000000035 0.000000334 0.000000096 14 6 0.000000035 0.000000386 0.000000018 15 6 -0.000000193 0.000000551 -0.000000184 16 6 -0.000000163 0.000000130 -0.000000065 17 6 -0.000000157 -0.000000090 -0.000000251 18 6 -0.000000184 -0.000000257 -0.000000215 19 6 -0.000000184 -0.000001343 -0.000000454 20 6 -0.000000209 -0.000000447 -0.000000297 21 6 -0.000000253 -0.000000701 -0.000000410 22 6 -0.000000361 -0.000000908 -0.000000441 23 6 -0.000000463 -0.000000960 -0.000000537 24 6 -0.000000374 -0.000000749 -0.000000647 25 6 -0.000000248 -0.000000526 -0.000000422 26 6 0.000000092 0.000000489 0.000000165 27 6 0.000000130 0.000000438 0.000000094 28 6 0.000000042 0.000000698 0.000000266 29 6 0.000000237 0.000000849 0.000000269 30 6 0.000000301 0.000000887 0.000000380 31 6 0.000000159 0.000000737 0.000000348 32 1 0.000000417 -0.000000563 0.000000480 33 1 0.000000454 0.000000306 0.000000658 34 1 -0.000000034 -0.000000096 -0.000000048 35 1 0.000000036 0.000000519 0.000000092 36 1 -0.000000160 -0.000000207 -0.000000232 37 1 -0.000000198 -0.000000675 -0.000000265 38 1 -0.000000310 -0.000001118 -0.000000421 39 1 -0.000000385 -0.000000860 -0.000000581 40 1 -0.000000291 -0.000000409 -0.000000403 41 1 -0.000000015 0.000000299 0.000000010 42 1 0.000000234 0.000001010 0.000000382 43 1 0.000000321 0.000001046 0.000000490 44 1 0.000000278 0.000000264 0.000000423 45 1 0.000000233 -0.000000063 0.000000259 46 1 -0.000000253 0.000000390 -0.000000331 47 1 -0.000000253 0.000000600 -0.000000309 48 1 -0.000000139 0.000000688 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000075 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -3.27D-11 DEPred=-5.91D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.14276295D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 0.00000 -0.00000 -0.00000 2.26184 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00001 -0.00001 1.25575 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95111 0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11651 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.705732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927006 6.670886 2 9 0 -1.997751 10.815101 2.821757 3 9 0 2.359731 9.388034 -0.061922 4 8 0 1.085626 8.421234 4.461231 5 7 0 1.126779 11.192981 5.092106 6 7 0 2.133687 10.914642 5.950873 7 7 0 2.715836 12.606088 4.574898 8 7 0 -0.490483 7.381939 6.489621 9 7 0 3.766026 4.254085 11.994216 10 6 0 3.058717 11.785210 5.601497 11 6 0 1.495595 12.200623 4.282501 12 6 0 -0.102805 10.427993 5.112373 13 6 0 -0.055572 9.191727 4.175586 14 6 0 -1.349482 8.336415 4.371342 15 6 0 -1.363218 7.113831 3.443056 16 6 0 -1.475574 7.878472 5.801367 17 6 0 -2.192678 7.231302 8.033131 18 6 0 -0.873237 7.015045 7.765429 19 6 0 2.984000 4.723213 11.281818 20 6 0 0.122012 6.432875 8.683172 21 6 0 -0.114159 6.374104 10.060769 22 6 0 0.817829 5.812373 10.915238 23 6 0 2.013696 5.303873 10.399545 24 6 0 2.264845 5.364920 9.026428 25 6 0 1.323785 5.925821 8.179840 26 6 0 0.065313 9.651162 2.725981 27 6 0 1.174694 9.300934 1.960735 28 6 0 1.276521 9.742007 0.653127 29 6 0 0.310454 10.530606 0.055140 30 6 0 -0.801525 10.887489 0.807241 31 6 0 -0.900505 10.445497 2.113010 32 1 0 4.012353 11.835271 6.107976 33 1 0 0.851221 12.602849 3.514222 34 1 0 0.925574 7.985647 5.320491 35 1 0 -2.207846 8.969394 4.137415 36 1 0 -2.742837 7.006192 8.933916 37 1 0 -1.027348 6.785475 10.475279 38 1 0 0.628389 5.772780 11.981487 39 1 0 3.192734 4.971119 8.628309 40 1 0 1.513380 5.968253 7.114588 41 1 0 1.952437 8.686504 2.392884 42 1 0 0.429432 10.854614 -0.971499 43 1 0 -1.592428 11.502732 0.395407 44 1 0 -0.928563 11.082705 4.834576 45 1 0 -0.245200 10.104483 6.142789 46 1 0 -0.478093 6.499646 3.616349 47 1 0 -2.251516 6.506137 3.627329 48 1 0 -1.372647 7.422602 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650611 4.233874 4.797599 0.000000 5 N 5.476908 3.880717 5.598393 2.842935 0.000000 6 N 5.963136 5.183634 6.207683 3.087806 1.352338 7 N 7.660960 5.338449 5.655332 4.492605 2.188487 8 N 2.551573 5.245158 7.420973 2.771033 4.369512 9 N 9.342946 12.664994 13.178982 9.016404 10.136718 10 C 7.242505 5.851148 6.189454 4.063204 2.083890 11 C 6.630863 4.031986 5.247037 3.805759 1.344183 12 C 4.116109 2.997932 5.823996 2.421454 1.448273 13 C 4.044527 2.870584 4.881465 1.406267 2.498596 14 C 2.846559 2.994219 5.875201 2.438242 3.848550 15 C 3.699055 3.806316 5.596179 2.956826 5.055583 16 C 1.735330 4.215985 7.167042 2.941140 4.273320 17 C 1.718774 6.327719 9.534453 4.992163 5.946708 18 C 2.540405 6.335997 8.794918 4.090506 5.348072 19 C 8.188604 11.554288 12.281315 7.987465 9.144381 20 C 3.985330 7.619283 9.498263 4.765176 6.046811 21 C 4.700653 8.699062 10.847709 6.081534 7.032007 22 C 6.073184 9.922661 11.647354 6.966497 7.934435 23 C 6.759169 10.192557 11.235765 6.770734 7.977289 24 C 6.291675 9.293661 9.939444 5.618953 7.123229 25 C 4.977413 7.977889 8.999263 4.484625 6.108674 26 C 5.271429 2.370688 3.620220 2.358994 3.017029 27 C 6.426981 3.619180 2.345856 2.652222 3.658910 28 C 7.589225 4.071282 1.345338 4.035162 4.672502 29 C 7.832706 3.614266 2.349193 4.946107 5.145498 30 C 6.919361 2.344028 3.605184 4.795351 4.708688 31 C 5.605981 1.357526 4.059273 3.681915 3.680166 32 H 8.027221 6.925412 6.840158 4.788856 3.125870 33 H 6.817619 3.433976 5.039786 4.293912 2.133865 34 H 4.129605 4.774444 5.744029 0.976566 3.221745 35 H 2.845341 2.276341 6.218717 3.354445 4.120134 36 H 2.454349 7.240264 10.612938 6.055112 6.874783 37 H 4.424468 8.703790 11.370057 6.580968 7.283195 38 H 6.770437 10.780643 12.692962 7.986089 8.780122 39 H 7.115401 9.737007 9.783820 5.805836 7.448790 40 H 4.918652 7.365350 7.994592 3.638735 5.615842 41 H 6.570627 4.507643 2.585363 2.258271 3.774909 42 H 8.864406 4.503506 2.589255 5.988863 6.112944 43 H 7.354133 2.554271 4.505625 5.761816 5.435900 44 H 4.186258 2.294824 6.136813 3.358537 2.074346 45 H 3.532791 3.821737 6.767378 2.726181 2.042325 46 H 4.196413 4.643693 5.470439 2.617546 5.175024 47 H 3.436247 4.390958 6.571111 3.936941 5.960281 48 H 4.593224 3.475728 4.882334 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433567 6.421711 0.000000 9 N 9.140544 11.220745 7.629018 0.000000 10 C 1.317434 1.358423 5.724892 9.903787 0.000000 11 C 2.200994 1.318668 5.660000 11.303667 2.087024 12 C 2.437582 3.602459 3.365346 10.022213 3.475126 13 C 3.303474 4.415655 2.969720 10.005794 4.296298 14 C 4.612444 5.899012 2.477097 10.046993 5.730592 15 C 5.741398 6.934308 3.180425 10.373507 6.784848 16 C 4.718840 6.436031 1.300248 8.886054 5.988518 17 C 6.051465 8.058610 2.302734 7.749850 7.363972 18 C 5.247958 7.370257 1.381593 6.857718 6.549606 19 C 8.214366 10.353473 6.488914 1.157220 9.063301 20 C 5.621257 7.855850 2.467293 5.384142 6.838746 21 C 6.523845 8.771617 3.729672 4.825820 7.696254 22 C 7.239444 9.484561 4.874557 3.504900 8.302542 23 C 7.161412 9.367062 5.086923 2.591465 8.131487 24 C 6.346310 8.511992 4.253891 3.506461 7.319871 25 C 5.523818 7.717472 2.875533 4.827910 6.632517 26 C 4.034164 4.378967 4.429816 11.345656 4.667249 27 C 4.409639 4.486982 5.192895 11.526337 4.793362 28 C 5.493261 5.065064 6.538875 12.842711 5.642452 29 C 6.183149 5.524645 7.208200 13.923981 6.315778 30 C 5.922259 5.433291 6.683941 13.784520 6.220310 31 C 4.914835 4.879238 5.358006 12.559790 5.444245 32 H 2.098004 2.150684 6.344553 9.601192 1.080948 33 H 3.229866 2.145189 6.157197 12.251868 3.146155 34 H 3.230469 5.010930 1.933014 8.156674 4.366457 35 H 5.091319 6.136740 3.316960 10.938493 6.148906 36 H 6.924956 8.953042 3.344975 7.700963 8.222047 37 H 6.892925 9.094253 4.065644 5.629524 8.089934 38 H 8.066782 10.291214 5.831111 3.485881 9.097257 39 H 6.604219 8.657385 4.894091 3.488859 7.457305 40 H 5.119158 7.208104 2.530723 5.641237 6.206005 41 H 4.201992 4.550505 4.944998 10.729447 4.595762 42 H 7.129328 6.249626 8.280943 14.926809 7.140267 43 H 6.715131 6.103006 7.438727 14.689735 6.986868 44 H 3.263700 3.958505 4.077593 10.951241 4.120689 45 H 2.520376 4.181392 2.755486 9.195449 3.746159 46 H 5.635920 6.957631 3.005709 9.656281 6.662359 47 H 6.638055 7.923501 3.472891 10.549282 7.743676 48 H 6.092833 6.951966 4.187346 11.338540 6.995829 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526699 1.506845 2.481719 17 C 7.236349 4.808038 4.826090 3.916753 4.665897 18 C 6.680747 4.390955 4.277090 3.673236 4.351178 19 C 10.349756 8.951811 8.927774 8.921265 9.276829 20 C 7.383735 5.363032 5.287828 4.937675 5.488936 21 C 8.362297 6.396934 6.525168 6.143800 6.775063 22 C 9.233759 7.471596 7.589846 7.341022 7.892038 23 C 9.233192 7.660964 7.624628 7.539663 7.941804 24 C 8.356041 6.823511 6.599959 6.600225 6.884445 25 C 7.388634 5.631524 5.348160 5.240418 5.573911 26 C 3.311829 2.515273 1.525467 2.537206 2.998824 27 C 3.728508 3.582609 2.535951 3.621158 3.663563 28 C 4.389207 4.717838 3.805916 4.764105 4.653948 29 C 4.697243 5.075128 4.347948 5.118541 5.094458 30 C 4.367896 4.385602 3.844190 4.417131 4.637188 31 C 3.678104 3.103677 2.557356 3.122478 3.617060 32 H 3.130481 4.461634 5.222114 6.633789 7.634825 33 H 1.080397 2.862561 3.591021 4.876495 5.919301 34 H 4.378170 2.658182 1.930825 2.489940 3.086000 35 H 4.917049 2.740302 2.164064 1.091867 2.153751 36 H 8.159784 5.769114 5.885546 4.952576 5.662550 37 H 8.604625 6.548547 6.813261 6.306126 7.047892 38 H 10.066956 8.330089 8.549216 8.270339 8.869595 39 H 8.604188 7.280100 6.942029 7.076631 7.227362 40 H 6.845690 5.148806 4.635745 4.618395 4.802845 41 H 4.016017 3.827849 2.732285 3.865168 3.817032 42 H 5.527473 6.121992 5.430737 6.168614 6.057668 43 H 5.013227 5.061997 4.689608 5.088481 5.348191 44 H 2.725999 1.089814 2.184532 2.816712 4.228145 45 H 3.299219 1.089354 2.176918 2.735604 4.181211 46 H 6.069625 4.220290 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716853 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434246 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764202 10.295910 6.771167 27 C 4.878296 7.245451 6.566109 10.540954 7.384108 28 C 6.127900 8.532493 7.914709 11.877409 8.761555 29 C 6.575928 8.988850 8.556218 12.919441 9.553525 30 C 5.869396 8.216842 7.963501 12.729700 9.095426 31 C 4.530375 6.859198 6.612003 11.484814 7.766189 32 H 6.772563 7.962736 7.060504 8.854802 7.138085 33 H 5.741494 7.651104 7.229805 11.268228 8.081978 34 H 2.451171 4.201303 3.186771 7.100564 3.790044 35 H 2.120158 4.265888 4.331646 9.799379 5.703163 36 H 3.489941 1.079241 2.204732 6.597067 2.932392 37 H 4.820892 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672084 3.401621 39 H 6.183640 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901218 7.149265 6.296226 9.786979 6.927988 42 H 7.639252 10.054214 9.631882 13.937850 10.623509 43 H 6.509479 8.771559 8.658742 13.616884 9.865586 44 H 3.391315 5.163531 5.013863 9.865000 6.126689 45 H 2.566226 3.952371 3.545704 8.111437 4.479854 46 H 2.769555 4.794068 4.199601 8.596582 5.102674 47 H 2.685484 4.465469 4.391186 9.443550 5.585745 48 H 3.436834 5.699224 5.407531 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075599 9.032093 7.931295 6.723577 27 C 8.708503 9.616680 9.375177 8.161167 7.077491 28 C 10.088632 10.998333 10.734670 9.499886 8.439011 29 C 10.842944 11.851619 11.714372 10.535082 9.393702 30 C 10.318474 11.425879 11.450526 10.366119 9.137303 31 C 8.964455 10.094440 10.178189 9.144783 7.885516 32 H 7.904241 8.342065 8.066682 7.310033 6.814882 33 H 9.087712 10.044238 10.101193 9.207083 8.159290 34 H 5.113546 6.002992 5.845743 4.732422 3.546453 35 H 6.797440 8.066001 8.394745 7.543186 6.170653 36 H 2.929041 4.246078 5.260282 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271305 9.065235 8.692099 7.425256 6.442471 42 H 11.919790 12.917800 12.752305 11.552663 10.432635 43 H 11.041166 12.200671 12.309053 11.271460 10.010176 44 H 7.081474 8.234120 8.545214 7.775766 6.546550 45 H 5.411420 6.506036 6.802091 6.089265 4.906374 46 H 6.455910 7.444833 7.324660 6.170921 4.939787 47 H 6.780478 7.938249 8.093231 7.130930 5.817636 48 H 7.837401 8.942073 8.944595 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638026 5.628035 6.451504 7.214085 7.222845 33 H 3.154589 3.663413 4.068311 4.068398 3.605797 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761197 4.036017 4.987786 5.044223 4.092295 36 H 7.308900 8.320945 9.602675 10.028795 9.212817 37 H 8.334128 9.147348 10.513018 11.153251 10.504687 38 H 10.051034 10.637753 12.021088 12.844288 12.372092 39 H 8.156043 8.202215 9.488770 10.616716 10.588987 40 H 5.909365 6.146843 7.486508 8.491049 8.327082 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735558 3.982129 4.913693 4.968197 4.034064 45 H 3.460707 4.489027 5.708188 6.127790 5.421316 46 H 3.319654 3.649655 4.729932 5.436236 5.220044 47 H 4.008903 4.725181 5.635936 5.959914 5.408476 48 H 2.672601 3.194829 3.928986 4.239609 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482853 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996793 4.958497 0.000000 35 H 2.825993 7.126516 4.790434 3.490809 0.000000 36 H 7.857974 8.771461 8.579796 5.241508 5.210259 37 H 9.129041 8.364948 9.264296 5.641467 6.806732 38 H 11.025363 9.094127 10.880905 7.025237 8.932639 39 H 9.443121 7.358019 9.480500 5.016877 8.082116 40 H 7.133606 6.456007 7.577530 2.763002 5.631868 41 H 3.363282 5.287711 4.219933 3.180650 4.520108 42 H 3.383830 7.994871 4.832796 6.932984 6.050644 43 H 2.132291 8.009844 4.112017 6.554897 4.560610 44 H 2.795307 5.157572 2.687341 3.642212 2.566843 45 H 4.096930 4.596041 3.788580 2.556629 3.026869 46 H 4.243607 7.405485 6.247127 2.661312 3.059937 47 H 4.431360 8.590071 6.841759 3.892254 2.515895 48 H 3.072647 7.889566 5.747169 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708944 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225214 8.821459 10.108620 7.363623 5.465908 42 H 11.090125 12.235555 13.915619 11.593432 9.509799 43 H 9.718459 11.143413 13.114939 11.547312 9.242505 44 H 6.059219 7.091789 9.038680 8.290295 6.108941 45 H 4.860862 5.513441 7.322376 6.659476 4.598412 46 H 5.801911 6.886821 8.469248 6.397743 4.060299 47 H 5.352692 6.962114 8.866995 7.550227 5.159916 48 H 6.692473 8.111260 9.929697 8.104842 5.718834 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967133 4.508144 0.000000 45 H 4.571877 7.185466 6.066509 1.770685 0.000000 46 H 3.490945 6.390438 6.053683 4.763553 4.408173 47 H 4.893984 6.873569 5.987126 4.914532 4.827104 48 H 3.557197 5.135106 4.549721 4.420181 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779839268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000010 -0.000007 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2449 1408. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000194 -0.000000083 2 9 0.000000144 0.000000769 0.000000428 3 9 -0.000000019 0.000000692 0.000000229 4 8 -0.000000139 0.000000135 -0.000000162 5 7 0.000000666 -0.000000239 0.000000641 6 7 0.000000065 -0.000000364 0.000000266 7 7 0.000000552 -0.000000215 0.000000544 8 7 -0.000000068 -0.000000196 -0.000000138 9 7 -0.000000348 -0.000001504 -0.000000616 10 6 0.000000289 -0.000000227 0.000000562 11 6 0.000000317 0.000000230 0.000000442 12 6 0.000000286 0.000000404 0.000000440 13 6 0.000000180 0.000000003 0.000000168 14 6 -0.000000092 0.000000433 -0.000000124 15 6 -0.000000166 0.000000437 -0.000000294 16 6 -0.000000048 0.000000247 -0.000000101 17 6 -0.000000040 -0.000000156 -0.000000092 18 6 -0.000000219 -0.000000170 -0.000000257 19 6 -0.000000651 -0.000001161 -0.000000793 20 6 -0.000000254 -0.000000538 -0.000000446 21 6 -0.000000194 -0.000000667 -0.000000235 22 6 -0.000000344 -0.000000946 -0.000000381 23 6 -0.000000248 -0.000001045 -0.000000544 24 6 -0.000000295 -0.000000858 -0.000000431 25 6 -0.000000413 -0.000000539 -0.000000418 26 6 0.000000186 0.000000454 0.000000189 27 6 -0.000000084 0.000000509 0.000000216 28 6 0.000000307 0.000000610 -0.000000061 29 6 0.000000172 0.000000864 0.000000461 30 6 0.000000164 0.000000898 0.000000409 31 6 0.000000386 0.000000591 0.000000180 32 1 0.000000377 -0.000000569 0.000000545 33 1 0.000000498 0.000000206 0.000000665 34 1 -0.000000145 0.000000035 -0.000000110 35 1 0.000000098 0.000000496 0.000000097 36 1 -0.000000205 -0.000000162 -0.000000233 37 1 -0.000000176 -0.000000629 -0.000000286 38 1 -0.000000285 -0.000001063 -0.000000477 39 1 -0.000000430 -0.000000837 -0.000000591 40 1 -0.000000290 -0.000000404 -0.000000418 41 1 0.000000037 0.000000274 0.000000039 42 1 0.000000270 0.000001029 0.000000350 43 1 0.000000357 0.000001045 0.000000484 44 1 0.000000374 0.000000213 0.000000451 45 1 0.000000156 -0.000000046 0.000000227 46 1 -0.000000260 0.000000406 -0.000000304 47 1 -0.000000256 0.000000635 -0.000000304 48 1 -0.000000163 0.000000726 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000055 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -1.41D-11 DEPred=-2.71D-11 R= 5.21D-01 Trust test= 5.21D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.41449645D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.570734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927013 6.670890 2 9 0 -1.997756 10.815095 2.821749 3 9 0 2.359739 9.388038 -0.061915 4 8 0 1.085623 8.421237 4.461233 5 7 0 1.126775 11.192981 5.092108 6 7 0 2.133672 10.914648 5.950890 7 7 0 2.715841 12.606079 4.574906 8 7 0 -0.490485 7.381937 6.489619 9 7 0 3.766035 4.254086 11.994207 10 6 0 3.058708 11.785212 5.601517 11 6 0 1.495603 12.200614 4.282498 12 6 0 -0.102811 10.427997 5.112370 13 6 0 -0.055576 9.191728 4.175585 14 6 0 -1.349485 8.336416 4.371342 15 6 0 -1.363221 7.113831 3.443056 16 6 0 -1.475576 7.878474 5.801367 17 6 0 -2.192676 7.231308 8.033135 18 6 0 -0.873236 7.015046 7.765430 19 6 0 2.984006 4.723212 11.281810 20 6 0 0.122013 6.432875 8.683170 21 6 0 -0.114152 6.374111 10.060769 22 6 0 0.817838 5.812379 10.915236 23 6 0 2.013700 5.303871 10.399540 24 6 0 2.264843 5.364911 9.026420 25 6 0 1.323781 5.925813 8.179835 26 6 0 0.065311 9.651161 2.725980 27 6 0 1.174695 9.300935 1.960738 28 6 0 1.276526 9.742008 0.653130 29 6 0 0.310459 10.530604 0.055139 30 6 0 -0.801524 10.887485 0.807237 31 6 0 -0.900507 10.445493 2.113006 32 1 0 4.012336 11.835276 6.108009 33 1 0 0.851239 12.602833 3.514206 34 1 0 0.925568 7.985650 5.320493 35 1 0 -2.207850 8.969394 4.137415 36 1 0 -2.742834 7.006201 8.933920 37 1 0 -1.027336 6.785489 10.475281 38 1 0 0.628403 5.772792 11.981485 39 1 0 3.192728 4.971104 8.628299 40 1 0 1.513372 5.968240 7.114582 41 1 0 1.952439 8.686508 2.392889 42 1 0 0.429439 10.854612 -0.971499 43 1 0 -1.592427 11.502725 0.395399 44 1 0 -0.928565 11.082711 4.834566 45 1 0 -0.245213 10.104490 6.142786 46 1 0 -0.478096 6.499646 3.616349 47 1 0 -2.251518 6.506137 3.627331 48 1 0 -1.372651 7.422602 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476901 3.880725 5.598390 2.842932 0.000000 6 N 5.963121 5.183641 6.207695 3.087812 1.352338 7 N 7.660953 5.338462 5.655326 4.492598 2.188486 8 N 2.551573 5.245161 7.420972 2.771031 4.369511 9 N 9.342946 12.664996 13.178968 9.016399 10.136712 10 C 7.242491 5.851159 6.189464 4.063205 2.083890 11 C 6.630860 4.031998 5.247022 3.805748 1.344183 12 C 4.116106 2.997934 5.823993 2.421454 1.448272 13 C 4.044525 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848549 15 C 3.699058 3.806312 5.596184 2.956828 5.055583 16 C 1.735330 4.215987 7.167043 2.941138 4.273317 17 C 1.718774 6.327722 9.534453 4.992160 5.946701 18 C 2.540405 6.336000 8.794916 4.090503 5.348068 19 C 8.188604 11.554290 12.281303 7.987460 9.144377 20 C 3.985330 7.619287 9.498259 4.765174 6.046808 21 C 4.700654 8.699064 10.847702 6.081529 7.031998 22 C 6.073185 9.922664 11.647344 6.966491 7.934427 23 C 6.759169 10.192560 11.235755 6.770730 7.977285 24 C 6.291674 9.293665 9.939436 5.618953 7.123230 25 C 4.977412 7.977893 8.999258 4.484625 6.108677 26 C 5.271429 2.370688 3.620220 2.358993 3.017031 27 C 6.426982 3.619180 2.345856 2.652221 3.658909 28 C 7.589227 4.071283 1.345338 4.035161 4.672502 29 C 7.832709 3.614266 2.349193 4.946106 5.145500 30 C 6.919364 2.344028 3.605184 4.795350 4.708693 31 C 5.605983 1.357526 4.059273 3.681914 3.680172 32 H 8.027203 6.925423 6.840176 4.788860 3.125869 33 H 6.817622 3.433988 5.039754 4.293896 2.133864 34 H 4.129600 4.774443 5.744028 0.976566 3.221741 35 H 2.845341 2.276341 6.218722 3.354444 4.120134 36 H 2.454349 7.240267 10.612938 6.055109 6.874775 37 H 4.424469 8.703792 11.370050 6.580960 7.283181 38 H 6.770438 10.780645 12.692952 7.986082 8.780111 39 H 7.115400 9.737011 9.783813 5.805837 7.448795 40 H 4.918650 7.365354 7.994590 3.638740 5.615851 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112945 43 H 7.354137 2.554271 4.505625 5.761816 5.435906 44 H 4.186262 2.294825 6.136805 3.358537 2.074346 45 H 3.532781 3.821734 6.767377 2.726185 2.042325 46 H 4.196416 4.643690 5.470442 2.617547 5.175023 47 H 3.436251 4.390954 6.571117 3.936942 5.960281 48 H 4.593227 3.475722 4.882342 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421706 0.000000 9 N 9.140535 11.220727 7.629017 0.000000 10 C 1.317434 1.358423 5.724886 9.903769 0.000000 11 C 2.200994 1.318668 5.659998 11.303656 2.087024 12 C 2.437581 3.602458 3.365351 10.022217 3.475125 13 C 3.303478 4.415654 2.969721 10.005791 4.296301 14 C 4.612444 5.899011 2.477097 10.046991 5.730592 15 C 5.741402 6.934307 3.180424 10.373504 6.784851 16 C 4.718833 6.436026 1.300248 8.886053 5.988511 17 C 6.051448 8.058601 2.302734 7.749851 7.363955 18 C 5.247947 7.370249 1.381593 6.857718 6.549594 19 C 8.214356 10.353456 6.488913 1.157220 9.063285 20 C 5.621247 7.855840 2.467293 5.384142 6.838733 21 C 6.523825 8.771601 3.729672 4.825820 7.696231 22 C 7.239426 9.484543 4.874556 3.504900 8.302519 23 C 7.161403 9.367049 5.086922 2.591465 8.131472 24 C 6.346312 8.511985 4.253890 3.506461 7.319866 25 C 5.523821 7.717467 2.875532 4.827909 6.632514 26 C 4.034174 4.378970 4.429816 11.345651 4.667259 27 C 4.409651 4.486979 5.192894 11.526328 4.793371 28 C 5.493273 5.065063 6.538874 12.842701 5.642463 29 C 6.183161 5.524649 7.208200 13.923973 6.315792 30 C 5.922270 5.433301 6.683942 13.784516 6.220324 31 C 4.914846 4.879247 5.358007 12.559788 5.444257 32 H 2.098004 2.150684 6.344545 9.601168 1.080948 33 H 3.229866 2.145189 6.157196 12.251858 3.146155 34 H 3.230471 5.010922 1.933011 8.156671 4.366454 35 H 5.091318 6.136742 3.316961 10.938492 6.148906 36 H 6.924936 8.953031 3.344976 7.700965 8.222028 37 H 6.892898 9.094232 4.065643 5.629524 8.089904 38 H 8.066759 10.291192 5.831110 3.485881 9.097228 39 H 6.604228 8.657381 4.894090 3.488859 7.457307 40 H 5.119170 7.208106 2.530723 5.641237 6.206012 41 H 4.202003 4.550497 4.944995 10.729436 4.595769 42 H 7.129340 6.249630 8.280943 14.926800 7.140281 43 H 6.715142 6.103019 7.438729 14.689732 6.986882 44 H 3.263697 3.958506 4.077602 10.951249 4.120687 45 H 2.520372 4.181392 2.755494 9.195459 3.746157 46 H 5.635925 6.957628 3.005707 9.656277 6.662362 47 H 6.638056 7.923500 3.472889 10.549279 7.743677 48 H 6.092840 6.951967 4.187345 11.338536 6.995836 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799421 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976453 2.526698 1.506845 2.481720 17 C 7.236345 4.808038 4.826089 3.916754 4.665899 18 C 6.680743 4.390958 4.277089 3.673236 4.351178 19 C 10.349747 8.951815 8.927773 8.921264 9.276826 20 C 7.383731 5.363036 5.287828 4.937675 5.488935 21 C 8.362289 6.396935 6.525166 6.143799 6.775063 22 C 9.233749 7.471598 7.589844 7.341021 7.892038 23 C 9.233184 7.660969 7.624627 7.539662 7.941802 24 C 8.356038 6.823519 6.599960 6.600224 6.884441 25 C 7.388633 5.631533 5.348163 5.240417 5.573907 26 C 3.311826 2.515273 1.525467 2.537207 2.998824 27 C 3.728497 3.582607 2.535950 3.621159 3.663565 28 C 4.389197 4.717836 3.805916 4.764107 4.653952 29 C 4.697240 5.075126 4.347948 5.118543 5.094460 30 C 4.367899 4.385602 3.844190 4.417132 4.637187 31 C 3.678109 3.103677 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222118 6.633789 7.634830 33 H 1.080397 2.862560 3.591013 4.876493 5.919294 34 H 4.378161 2.658183 1.930824 2.489938 3.086000 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159780 5.769113 5.885545 4.952577 5.662553 37 H 8.604613 6.548544 6.813257 6.306126 7.047894 38 H 10.066943 8.330087 8.549212 8.270338 8.869595 39 H 8.604187 7.280111 6.942031 7.076631 7.227357 40 H 6.845692 5.148819 4.635750 4.618395 4.802840 41 H 4.016001 3.827847 2.732284 3.865170 3.817036 42 H 5.527469 6.121989 5.430737 6.168617 6.057671 43 H 5.013234 5.061997 4.689608 5.088483 5.348190 44 H 2.726000 1.089814 2.184532 2.816715 4.228147 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069619 4.220291 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883319 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295906 6.771166 27 C 4.878296 7.245450 6.566107 10.540946 7.384105 28 C 6.127901 8.532494 7.914708 11.877401 8.761553 29 C 6.575930 8.988852 8.556218 12.919435 9.553523 30 C 5.869398 8.216844 7.963502 12.729697 9.095427 31 C 4.530376 6.859200 6.612005 11.484812 7.766190 32 H 6.772554 7.962714 7.060487 8.854780 7.138068 33 H 5.741493 7.651106 7.229805 11.268220 8.081976 34 H 2.451167 4.201298 3.186767 7.100561 3.790041 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597069 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296222 9.786969 6.927983 42 H 7.639254 10.054216 9.631882 13.937843 10.623507 43 H 6.509481 8.771563 8.658744 13.616882 9.865588 44 H 3.391321 5.163538 5.013873 9.865008 6.126699 45 H 2.566224 3.952367 3.545708 8.111447 4.479862 46 H 2.769555 4.794070 4.199600 8.596579 5.102672 47 H 2.685485 4.465472 4.391185 9.443547 5.585743 48 H 3.436835 5.699226 5.407531 10.257518 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075596 9.032091 7.931294 6.723578 27 C 8.708498 9.616673 9.375171 8.161163 7.077489 28 C 10.088627 10.998327 10.734663 9.499881 8.439008 29 C 10.842941 11.851615 11.714367 10.535079 9.393700 30 C 10.318473 11.425877 11.450524 10.366118 9.137303 31 C 8.964455 10.094439 10.178189 9.144783 7.885517 32 H 7.904210 8.342034 8.066662 7.310026 6.814877 33 H 9.087708 10.044233 10.101187 9.207079 8.159288 34 H 5.113540 6.002987 5.845741 4.732423 3.546454 35 H 6.797440 8.066001 8.394745 7.543186 6.170653 36 H 2.929043 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271297 9.065226 8.692090 7.425250 6.442467 42 H 11.919787 12.917795 12.752299 11.552659 10.432633 43 H 11.041167 12.200671 12.309053 11.271461 10.010178 44 H 7.081482 8.234128 8.545223 7.775779 6.546563 45 H 5.411423 6.506041 6.802101 6.089281 4.906389 46 H 6.455909 7.444832 7.324657 6.170916 4.939782 47 H 6.780479 7.938249 8.093228 7.130924 5.817631 48 H 7.837401 8.942073 8.944593 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638039 5.628050 6.451522 7.214104 7.222863 33 H 3.154576 3.663389 4.068286 4.068381 3.605791 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987790 5.044227 4.092299 36 H 7.308900 8.320944 9.602676 10.028797 9.212819 37 H 8.334124 9.147342 10.513013 11.153248 10.504686 38 H 10.051030 10.637745 12.021081 12.844283 12.372090 39 H 8.156043 8.202211 9.488765 10.616712 10.588986 40 H 5.909367 6.146843 7.486507 8.491048 8.327083 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982124 4.913686 4.968191 4.034059 45 H 3.460707 4.489027 5.708188 6.127788 5.421314 46 H 3.319652 3.649655 4.729933 5.436235 5.220042 47 H 4.008904 4.725184 5.635941 5.959918 5.408477 48 H 2.672602 3.194833 3.928991 4.239611 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482868 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996792 4.958485 0.000000 35 H 2.825995 7.126516 4.790438 3.490807 0.000000 36 H 7.857976 8.771435 8.579799 5.241503 5.210259 37 H 9.129040 8.364910 9.264291 5.641459 6.806732 38 H 11.025361 9.094089 10.880898 7.025231 8.932639 39 H 9.443122 7.358021 9.480496 5.016879 8.082116 40 H 7.133609 6.456014 7.577530 2.763008 5.631868 41 H 3.363282 5.287724 4.219905 3.180649 4.520110 42 H 3.383830 7.994891 4.832778 6.932983 6.050648 43 H 2.132291 8.009861 4.112019 6.554896 4.560613 44 H 2.795304 5.157569 2.687345 3.642213 2.566845 45 H 4.096928 4.596037 3.788582 2.556634 3.026863 46 H 4.243605 7.405490 6.247116 2.661313 3.059937 47 H 4.431359 8.590073 6.841755 3.892253 2.515895 48 H 3.072644 7.889576 5.747160 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821450 10.108610 7.363618 5.465907 42 H 11.090127 12.235552 13.915613 11.593427 9.509798 43 H 9.718463 11.143413 13.114939 11.547312 9.242507 44 H 6.059226 7.091794 9.038686 8.290307 6.108956 45 H 4.860858 5.513438 7.322378 6.659494 4.598432 46 H 5.801914 6.886822 8.469248 6.397736 4.060292 47 H 5.352695 6.962117 8.866997 7.550220 5.159908 48 H 6.692476 8.111262 9.929697 8.104837 5.718829 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967126 4.508140 0.000000 45 H 4.571879 7.185464 6.066507 1.770685 0.000000 46 H 3.490947 6.390438 6.053681 4.763555 4.408176 47 H 4.893988 6.873573 5.987126 4.914534 4.827102 48 H 3.557203 5.135109 4.549719 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781707099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 0.000002 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2602 2512. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000202 -0.000000086 2 9 0.000000288 0.000000691 0.000000378 3 9 0.000000050 0.000000627 0.000000126 4 8 0.000000029 0.000000090 0.000000008 5 7 0.000000157 0.000000046 0.000000359 6 7 0.000000460 -0.000000427 0.000000347 7 7 0.000000304 -0.000000168 0.000000752 8 7 -0.000000082 0.000000002 -0.000000180 9 7 -0.000000466 -0.000001503 -0.000000661 10 6 0.000000517 -0.000000278 0.000000451 11 6 0.000000587 0.000000123 0.000000579 12 6 0.000000147 0.000000075 0.000000260 13 6 0.000000053 0.000000217 0.000000111 14 6 -0.000000018 0.000000406 -0.000000002 15 6 -0.000000197 0.000000525 -0.000000203 16 6 -0.000000193 0.000000121 -0.000000100 17 6 -0.000000164 -0.000000088 -0.000000223 18 6 -0.000000191 -0.000000267 -0.000000212 19 6 -0.000000529 -0.000001160 -0.000000756 20 6 -0.000000222 -0.000000457 -0.000000293 21 6 -0.000000254 -0.000000723 -0.000000334 22 6 -0.000000243 -0.000000947 -0.000000481 23 6 -0.000000314 -0.000001025 -0.000000481 24 6 -0.000000364 -0.000000799 -0.000000447 25 6 -0.000000230 -0.000000546 -0.000000419 26 6 0.000000126 0.000000479 0.000000169 27 6 0.000000135 0.000000439 0.000000072 28 6 0.000000116 0.000000679 0.000000214 29 6 0.000000227 0.000000852 0.000000314 30 6 0.000000287 0.000000898 0.000000365 31 6 0.000000111 0.000000755 0.000000318 32 1 0.000000416 -0.000000578 0.000000491 33 1 0.000000485 0.000000250 0.000000721 34 1 -0.000000025 -0.000000095 -0.000000049 35 1 0.000000041 0.000000521 0.000000089 36 1 -0.000000154 -0.000000191 -0.000000234 37 1 -0.000000189 -0.000000668 -0.000000281 38 1 -0.000000317 -0.000001109 -0.000000448 39 1 -0.000000419 -0.000000834 -0.000000588 40 1 -0.000000298 -0.000000401 -0.000000425 41 1 -0.000000014 0.000000292 0.000000015 42 1 0.000000242 0.000001017 0.000000379 43 1 0.000000332 0.000001049 0.000000496 44 1 0.000000262 0.000000260 0.000000417 45 1 0.000000212 -0.000000059 0.000000282 46 1 -0.000000249 0.000000392 -0.000000320 47 1 -0.000000248 0.000000614 -0.000000310 48 1 -0.000000146 0.000000704 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000062 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 1.68D-11 DEPred=-5.57D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-8.12861242D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 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-0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.106655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927002 6.670884 2 9 0 -1.997745 10.815107 2.821764 3 9 0 2.359727 9.388032 -0.061925 4 8 0 1.085626 8.421225 4.461227 5 7 0 1.126785 11.192977 5.092102 6 7 0 2.133706 10.914630 5.950852 7 7 0 2.715831 12.606094 4.574890 8 7 0 -0.490485 7.381937 6.489621 9 7 0 3.766025 4.254097 11.994224 10 6 0 3.058729 11.785205 5.601474 11 6 0 1.495587 12.200630 4.282505 12 6 0 -0.102797 10.427987 5.112377 13 6 0 -0.055570 9.191723 4.175586 14 6 0 -1.349482 8.336415 4.371342 15 6 0 -1.363223 7.113832 3.443054 16 6 0 -1.475575 7.878470 5.801366 17 6 0 -2.192681 7.231298 8.033129 18 6 0 -0.873239 7.015042 7.765429 19 6 0 2.983998 4.723222 11.281825 20 6 0 0.122009 6.432874 8.683173 21 6 0 -0.114170 6.374090 10.060769 22 6 0 0.817819 5.812363 10.915239 23 6 0 2.013694 5.303878 10.399550 24 6 0 2.264851 5.364937 9.026434 25 6 0 1.323790 5.925835 8.179845 26 6 0 0.065315 9.651161 2.725982 27 6 0 1.174693 9.300931 1.960734 28 6 0 1.276519 9.742007 0.653127 29 6 0 0.310454 10.530611 0.055143 30 6 0 -0.801523 10.887496 0.807247 31 6 0 -0.900502 10.445501 2.113015 32 1 0 4.012371 11.835262 6.107940 33 1 0 0.851201 12.602864 3.514239 34 1 0 0.925575 7.985639 5.320488 35 1 0 -2.207845 8.969396 4.137416 36 1 0 -2.742841 7.006188 8.933913 37 1 0 -1.027365 6.785449 10.475276 38 1 0 0.628372 5.772759 11.981486 39 1 0 3.192746 4.971148 8.628318 40 1 0 1.513392 5.968277 7.114595 41 1 0 1.952435 8.686497 2.392879 42 1 0 0.429432 10.854621 -0.971495 43 1 0 -1.592424 11.502743 0.395415 44 1 0 -0.928558 11.082698 4.834586 45 1 0 -0.245185 10.104473 6.142793 46 1 0 -0.478100 6.499643 3.616347 47 1 0 -2.251522 6.506140 3.627327 48 1 0 -1.372650 7.422603 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910697 0.000000 3 F 8.714429 5.416620 0.000000 4 O 4.650612 4.233874 4.797599 0.000000 5 N 5.476914 3.880709 5.598389 2.842940 0.000000 6 N 5.963152 5.183626 6.207662 3.087802 1.352338 7 N 7.660966 5.338434 5.655333 4.492618 2.188487 8 N 2.551573 5.245156 7.420976 2.771034 4.369514 9 N 9.342946 12.664988 13.178987 9.016404 10.136713 10 C 7.242518 5.851137 6.189436 4.063208 2.083890 11 C 6.630864 4.031973 5.247048 3.805774 1.344183 12 C 4.116112 2.997932 5.823996 2.421454 1.448273 13 C 4.044528 2.870584 4.881465 1.406267 2.498597 14 C 2.846558 2.994220 5.875201 2.438242 3.848551 15 C 3.699052 3.806319 5.596179 2.956825 5.055583 16 C 1.735330 4.215984 7.167043 2.941141 4.273323 17 C 1.718774 6.327718 9.534455 4.992165 5.946714 18 C 2.540405 6.335995 8.794921 4.090508 5.348077 19 C 8.188604 11.554283 12.281320 7.987465 9.144378 20 C 3.985330 7.619280 9.498267 4.765178 6.046813 21 C 4.700653 8.699062 10.847716 6.081541 7.032019 22 C 6.073184 9.922660 11.647361 6.966502 7.934444 23 C 6.759169 10.192553 11.235770 6.770735 7.977287 24 C 6.291676 9.293654 9.939445 5.618949 7.123217 25 C 4.977414 7.977882 8.999264 4.484620 6.108663 26 C 5.271430 2.370688 3.620220 2.358994 3.017025 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589224 4.071283 1.345338 4.035162 4.672498 29 C 7.832705 3.614266 2.349193 4.946107 5.145491 30 C 6.919360 2.344028 3.605184 4.795351 4.708680 31 C 5.605981 1.357526 4.059273 3.681915 3.680159 32 H 8.027238 6.925400 6.840131 4.788857 3.125870 33 H 6.817613 3.433962 5.039816 4.293932 2.133865 34 H 4.129608 4.774443 5.744029 0.976566 3.221749 35 H 2.845341 2.276341 6.218716 3.354444 4.120133 36 H 2.454348 7.240262 10.612939 6.055115 6.874789 37 H 4.424467 8.703793 11.370067 6.580978 7.283216 38 H 6.770436 10.780643 12.692972 7.986097 8.780136 39 H 7.115403 9.736997 9.783819 5.805827 7.448770 40 H 4.918654 7.365341 7.994589 3.638722 5.615821 41 H 6.570627 4.507643 2.585363 2.258271 3.774909 42 H 8.864406 4.503506 2.589255 5.988863 6.112936 43 H 7.354132 2.554271 4.505625 5.761816 5.435891 44 H 4.186254 2.294824 6.136817 3.358537 2.074345 45 H 3.532799 3.821740 6.767376 2.726178 2.042326 46 H 4.196410 4.643697 5.470442 2.617545 5.175026 47 H 3.436243 4.390960 6.571111 3.936940 5.960282 48 H 4.593222 3.475732 4.882333 3.362090 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433573 6.421719 0.000000 9 N 9.140542 11.220752 7.629018 0.000000 10 C 1.317434 1.358423 5.724901 9.903793 0.000000 11 C 2.200994 1.318668 5.660005 11.303667 2.087024 12 C 2.437582 3.602458 3.365342 10.022201 3.475126 13 C 3.303469 4.415659 2.969719 10.005790 4.296296 14 C 4.612444 5.899014 2.477097 10.046993 5.730593 15 C 5.741396 6.934312 3.180428 10.373513 6.784847 16 C 4.718848 6.436036 1.300248 8.886054 5.988526 17 C 6.051483 8.058619 2.302734 7.749850 7.363988 18 C 5.247971 7.370267 1.381593 6.857718 6.549621 19 C 8.214366 10.353480 6.488914 1.157220 9.063309 20 C 5.621267 7.855861 2.467294 5.384142 6.838760 21 C 6.523869 8.771638 3.729674 4.825820 7.696282 22 C 7.239464 9.484580 4.874558 3.504900 8.302567 23 C 7.161415 9.367072 5.086923 2.591465 8.131497 24 C 6.346298 8.511991 4.253890 3.506461 7.319866 25 C 5.523808 7.717470 2.875532 4.827909 6.632513 26 C 4.034152 4.378964 4.429816 11.345654 4.667239 27 C 4.409623 4.486984 5.192897 11.526338 4.793349 28 C 5.493241 5.065061 6.538876 12.842713 5.642434 29 C 6.183130 5.524634 7.208201 13.923981 6.315758 30 C 5.922244 5.433276 6.683941 13.784518 6.220291 31 C 4.914823 4.879227 5.358005 12.559787 5.444231 32 H 2.098004 2.150684 6.344564 9.601202 1.080948 33 H 3.229866 2.145189 6.157199 12.251868 3.146155 34 H 3.230469 5.010942 1.933016 8.156673 4.366463 35 H 5.091321 6.136737 3.316960 10.938492 6.148906 36 H 6.924976 8.953051 3.344975 7.700964 8.222066 37 H 6.892961 9.094282 4.065647 5.629524 8.089973 38 H 8.066810 10.291240 5.831113 3.485880 9.097291 39 H 6.604193 8.657374 4.894090 3.488859 7.457286 40 H 5.119131 7.208091 2.530721 5.641237 6.205985 41 H 4.201976 4.550515 4.945000 10.729450 4.595754 42 H 7.129308 6.249613 8.280944 14.926810 7.140245 43 H 6.715117 6.102987 7.438727 14.689731 6.986848 44 H 3.263702 3.958503 4.077583 10.951224 4.120690 45 H 2.520380 4.181392 2.755480 9.195431 3.746162 46 H 5.635917 6.957640 3.005711 9.656288 6.662361 47 H 6.638055 7.923504 3.472895 10.549291 7.743677 48 H 6.092825 6.951966 4.187348 11.338545 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386893 1.551823 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895167 3.919047 2.562067 1.535127 0.000000 16 C 5.460386 2.976451 2.526699 1.506845 2.481719 17 C 7.236351 4.808038 4.826091 3.916753 4.665896 18 C 6.680751 4.390952 4.277090 3.673236 4.351180 19 C 10.349757 8.951800 8.927771 8.921266 9.276835 20 C 7.383739 5.363026 5.287827 4.937675 5.488940 21 C 8.362310 6.396936 6.525171 6.143801 6.775064 22 C 9.233769 7.471595 7.589849 7.341023 7.892041 23 C 9.233194 7.660955 7.624626 7.539664 7.941809 24 C 8.356036 6.823494 6.599952 6.600225 6.884452 25 C 7.388628 5.631508 5.348154 5.240417 5.573918 26 C 3.311833 2.515273 1.525466 2.537206 2.998825 27 C 3.728518 3.582609 2.535950 3.621157 3.663563 28 C 4.389214 4.717838 3.805916 4.764105 4.653949 29 C 4.697243 5.075128 4.347948 5.118541 5.094460 30 C 4.367888 4.385602 3.844190 4.417131 4.637190 31 C 3.678098 3.103677 2.557356 3.122478 3.617062 32 H 3.130480 4.461634 5.222110 6.633790 7.634823 33 H 1.080397 2.862560 3.591031 4.876497 5.919309 34 H 4.378182 2.658180 1.930825 2.489940 3.086000 35 H 4.917045 2.740303 2.164064 1.091867 2.153751 36 H 8.159786 5.769114 5.885547 4.952576 5.662549 37 H 8.604643 6.548556 6.813268 6.306129 7.047892 38 H 10.066971 8.330091 8.549220 8.270341 8.869596 39 H 8.604176 7.280078 6.942019 7.076630 7.227372 40 H 6.845676 5.148782 4.635733 4.618394 4.802855 41 H 4.016033 3.827849 2.732285 3.865168 3.817031 42 H 5.527471 6.121992 5.430737 6.168614 6.057670 43 H 5.013215 5.061997 4.689608 5.088482 5.348194 44 H 2.725994 1.089814 2.184531 2.816708 4.228143 45 H 3.299217 1.089354 2.176918 2.735606 4.181212 46 H 6.069635 4.220290 2.781829 2.168653 1.091192 47 H 6.848160 4.712035 3.512142 2.171897 1.091935 48 H 5.883325 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295909 6.771167 27 C 4.878296 7.245452 6.566110 10.540956 7.384110 28 C 6.127900 8.532494 7.914711 11.877411 8.761558 29 C 6.575929 8.988850 8.556218 12.919442 9.553526 30 C 5.869396 8.216841 7.963501 12.729698 9.095426 31 C 4.530374 6.859197 6.612003 11.484811 7.766188 32 H 6.772573 7.962758 7.060523 8.854815 7.138104 33 H 5.741493 7.651099 7.229805 11.268228 8.081979 34 H 2.451173 4.201306 3.186774 7.100564 3.790046 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820894 2.742412 2.723919 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672083 3.401621 39 H 6.183640 5.870720 4.631880 2.673226 3.401334 40 H 3.782504 4.021680 2.686133 4.591149 2.147611 41 H 4.901218 7.149267 6.296228 9.786982 6.927992 42 H 7.639252 10.054214 9.631883 13.937852 10.623510 43 H 6.509479 8.771558 8.658741 13.616881 9.865585 44 H 3.391308 5.163523 5.013854 9.864984 6.126677 45 H 2.566227 3.952373 3.545700 8.111420 4.479844 46 H 2.769555 4.794067 4.199602 8.596589 5.102677 47 H 2.685485 4.465469 4.391188 9.443559 5.585749 48 H 3.436835 5.699224 5.407532 10.257526 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075603 9.032093 7.931291 6.723573 27 C 8.708509 9.616685 9.375179 8.161166 7.077489 28 C 10.088638 10.998339 10.734672 9.499885 8.439010 29 C 10.842948 11.851623 11.714373 10.535081 9.393700 30 C 10.318476 11.425880 11.450525 10.366115 9.137299 31 C 8.964457 10.094441 10.178187 9.144778 7.885511 32 H 7.904277 8.342098 8.066698 7.310030 6.814880 33 H 9.087718 10.044243 10.101193 9.207078 8.159285 34 H 5.113553 6.002998 5.845744 4.732418 3.546447 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929038 4.246077 5.260283 5.270602 4.274725 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271313 9.065242 8.692103 7.425255 6.442470 42 H 11.919795 12.917804 12.752306 11.552662 10.432633 43 H 11.041167 12.200672 12.309051 11.271456 10.010172 44 H 7.081469 8.234112 8.545199 7.775747 6.546531 45 H 5.411419 6.506030 6.802076 6.089242 4.906351 46 H 6.455911 7.444836 7.324666 6.170930 4.939795 47 H 6.780478 7.938252 8.093239 7.130942 5.817648 48 H 7.837402 8.942076 8.944600 7.837221 6.554289 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638013 5.628017 6.451479 7.214059 7.222823 33 H 3.154603 3.663440 4.068337 4.068413 3.605800 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761196 4.036015 4.987784 5.044222 4.092294 36 H 7.308900 8.320946 9.602676 10.028795 9.212816 37 H 8.334135 9.147357 10.513027 11.153258 10.504693 38 H 10.051039 10.637760 12.021096 12.844294 12.372096 39 H 8.156036 8.202210 9.488767 10.616712 10.588980 40 H 5.909356 6.146836 7.486503 8.491043 8.327075 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735561 3.982133 4.913697 4.968202 4.034068 45 H 3.460708 4.489026 5.708187 6.127790 5.421318 46 H 3.319656 3.649657 4.729935 5.436239 5.220048 47 H 4.008904 4.725181 5.635936 5.959915 5.408477 48 H 2.672602 3.194827 3.928985 4.239610 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482837 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996798 4.958512 0.000000 35 H 2.825992 7.126516 4.790428 3.490810 0.000000 36 H 7.857973 8.771486 8.579790 5.241511 5.210259 37 H 9.129046 8.364997 9.264306 5.641477 6.806734 38 H 11.025366 9.094170 10.880913 7.025245 8.932640 39 H 9.443113 7.357999 9.480492 5.016868 8.082114 40 H 7.133598 6.455987 7.577520 2.762987 5.631866 41 H 3.363282 5.287696 4.219964 3.180650 4.520107 42 H 3.383830 7.994843 4.832810 6.932984 6.050642 43 H 2.132291 8.009821 4.112011 6.554897 4.560609 44 H 2.795310 5.157573 2.687334 3.642208 2.566840 45 H 4.096932 4.596044 3.788577 2.556623 3.026875 46 H 4.243611 7.405484 6.247142 2.661312 3.059937 47 H 4.431361 8.590072 6.841763 3.892256 2.515895 48 H 3.072649 7.889558 5.747179 3.761491 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743701 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821469 10.108629 7.363619 5.465902 42 H 11.090125 12.235562 13.915625 11.593428 9.509794 43 H 9.718457 11.143417 13.114941 11.547306 9.242499 44 H 6.059211 7.091790 9.038676 8.290270 6.108917 45 H 4.860865 5.513450 7.322376 6.659447 4.598382 46 H 5.801909 6.886820 8.469250 6.397754 4.060311 47 H 5.352691 6.962110 8.866996 7.550243 5.159933 48 H 6.692473 8.111260 9.929698 8.104850 5.718842 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967138 4.508148 0.000000 45 H 4.571875 7.185466 6.066511 1.770685 0.000000 46 H 3.490946 6.390442 6.053687 4.763551 4.408172 47 H 4.893983 6.873570 5.987128 4.914529 4.827107 48 H 3.557194 5.135108 4.549725 4.420181 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780006625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000006 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2351 1320. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000213 -0.000000101 2 9 0.000000140 0.000000747 0.000000402 3 9 0.000000006 0.000000696 0.000000216 4 8 -0.000000173 0.000000156 -0.000000129 5 7 0.000000811 -0.000000322 0.000000700 6 7 -0.000000230 -0.000000082 0.000000195 7 7 0.000000713 -0.000000096 0.000000346 8 7 -0.000000111 -0.000000197 -0.000000134 9 7 -0.000000464 -0.000001454 -0.000000727 10 6 0.000000277 -0.000000366 0.000000803 11 6 0.000000155 -0.000000081 0.000000484 12 6 0.000000425 0.000000501 0.000000443 13 6 0.000000168 -0.000000005 0.000000121 14 6 -0.000000069 0.000000432 -0.000000117 15 6 -0.000000177 0.000000428 -0.000000306 16 6 -0.000000029 0.000000231 -0.000000061 17 6 -0.000000024 -0.000000151 -0.000000081 18 6 -0.000000166 -0.000000164 -0.000000289 19 6 -0.000000273 -0.000001372 -0.000000448 20 6 -0.000000234 -0.000000531 -0.000000435 21 6 -0.000000206 -0.000000615 -0.000000304 22 6 -0.000000543 -0.000000794 -0.000000316 23 6 -0.000000335 -0.000001011 -0.000000626 24 6 -0.000000302 -0.000000881 -0.000000683 25 6 -0.000000487 -0.000000529 -0.000000440 26 6 0.000000181 0.000000471 0.000000150 27 6 -0.000000153 0.000000541 0.000000313 28 6 0.000000341 0.000000596 -0.000000050 29 6 0.000000150 0.000000880 0.000000423 30 6 0.000000108 0.000000890 0.000000472 31 6 0.000000474 0.000000541 0.000000194 32 1 0.000000412 -0.000000511 0.000000582 33 1 0.000000535 0.000000193 0.000000593 34 1 -0.000000130 0.000000036 -0.000000119 35 1 0.000000103 0.000000485 0.000000111 36 1 -0.000000210 -0.000000167 -0.000000229 37 1 -0.000000137 -0.000000603 -0.000000276 38 1 -0.000000253 -0.000001042 -0.000000427 39 1 -0.000000415 -0.000000904 -0.000000590 40 1 -0.000000308 -0.000000458 -0.000000393 41 1 0.000000038 0.000000294 0.000000034 42 1 0.000000271 0.000001029 0.000000333 43 1 0.000000348 0.000001034 0.000000469 44 1 0.000000363 0.000000218 0.000000461 45 1 0.000000153 -0.000000039 0.000000177 46 1 -0.000000263 0.000000412 -0.000000308 47 1 -0.000000251 0.000000630 -0.000000305 48 1 -0.000000165 0.000000720 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001454 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000138 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -3.18D-12 DEPred=-2.11D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.30812634D-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= 2.84207048D-03 Quartic linear search produced a step of -0.38433. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 0.00000 2.45711 R14 2.61083 -0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04270 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 -0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 -0.00000 0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 0.00000 2.64360 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 -0.00000 0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 -0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 -0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 -0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 -0.00000 0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 -0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08620 -0.00000 -0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 -0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 -0.00000 0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 -0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 0.00000 2.09480 A60 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 -0.00000 -0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 0.00000 -0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 -0.00000 0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 -0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13997 -0.00000 -0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 0.00000 2.06186 A76 2.09864 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3.11652 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 -3.13560 -0.00000 -0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 -0.00000 -0.00000 -0.00000 -3.11436 D13 0.03545 -0.00000 -0.00000 -0.00000 -0.00000 0.03544 D14 -1.56805 -0.00000 -0.00001 0.00000 -0.00001 -1.56806 D15 2.57261 -0.00000 -0.00001 0.00000 -0.00001 2.57260 D16 0.53221 -0.00000 -0.00001 0.00000 -0.00001 0.53220 D17 1.54114 -0.00000 -0.00001 0.00000 -0.00000 1.54114 D18 -0.60139 -0.00000 -0.00001 0.00001 -0.00000 -0.60139 D19 -2.64178 -0.00000 -0.00001 0.00001 -0.00000 -2.64179 D20 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13437 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00196 -0.00000 -0.00000 -0.00000 -0.00000 0.00196 D25 3.13497 -0.00000 0.00000 0.00000 0.00000 3.13497 D26 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D27 -3.12027 -0.00000 -0.00000 0.00000 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3.13818 D100 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D101 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 -0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.976636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927017 6.670893 2 9 0 -1.997746 10.815098 2.821755 3 9 0 2.359743 9.388029 -0.061911 4 8 0 1.085625 8.421230 4.461237 5 7 0 1.126777 11.192990 5.092096 6 7 0 2.133695 10.914655 5.950853 7 7 0 2.715816 12.606111 4.574879 8 7 0 -0.490486 7.381938 6.489624 9 7 0 3.766026 4.254069 11.994208 10 6 0 3.058714 11.785232 5.601471 11 6 0 1.495576 12.200638 4.282492 12 6 0 -0.102802 10.427994 5.112375 13 6 0 -0.055571 9.191725 4.175590 14 6 0 -1.349482 8.336417 4.371346 15 6 0 -1.363222 7.113832 3.443061 16 6 0 -1.475576 7.878476 5.801371 17 6 0 -2.192678 7.231310 8.033138 18 6 0 -0.873239 7.015046 7.765434 19 6 0 2.983999 4.723199 11.281812 20 6 0 0.122009 6.432872 8.683174 21 6 0 -0.114162 6.374094 10.060771 22 6 0 0.817827 5.812360 10.915237 23 6 0 2.013694 5.303862 10.399542 24 6 0 2.264843 5.364914 9.026424 25 6 0 1.323782 5.925819 8.179839 26 6 0 0.065318 9.651158 2.725985 27 6 0 1.174700 9.300930 1.960742 28 6 0 1.276532 9.742002 0.653134 29 6 0 0.310466 10.530601 0.055144 30 6 0 -0.801515 10.887484 0.807242 31 6 0 -0.900498 10.445493 2.113011 32 1 0 4.012354 11.835300 6.107942 33 1 0 0.851191 12.602861 3.514221 34 1 0 0.925571 7.985645 5.320498 35 1 0 -2.207845 8.969398 4.137418 36 1 0 -2.742837 7.006204 8.933923 37 1 0 -1.027350 6.785464 10.475283 38 1 0 0.628387 5.772762 11.981486 39 1 0 3.192731 4.971115 8.628303 40 1 0 1.513377 5.968256 7.114588 41 1 0 1.952443 8.686500 2.392893 42 1 0 0.429447 10.854609 -0.971494 43 1 0 -1.592416 11.502727 0.395405 44 1 0 -0.928565 11.082700 4.834580 45 1 0 -0.245189 10.104486 6.142793 46 1 0 -0.478100 6.499643 3.616357 47 1 0 -2.251522 6.506142 3.627333 48 1 0 -1.372646 7.422601 2.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476909 3.880708 5.598382 2.842944 0.000000 6 N 5.963147 5.183625 6.207658 3.087811 1.352338 7 N 7.660961 5.338430 5.655321 4.492624 2.188486 8 N 2.551573 5.245159 7.420972 2.771030 4.369524 9 N 9.342947 12.664993 13.178967 9.016397 10.136735 10 C 7.242513 5.851134 6.189430 4.063217 2.083890 11 C 6.630858 4.031969 5.247037 3.805777 1.344183 12 C 4.116107 2.997933 5.823993 2.421455 1.448273 13 C 4.044526 2.870584 4.881464 1.406267 2.498597 14 C 2.846559 2.994218 5.875203 2.438242 3.848551 15 C 3.699057 3.806313 5.596184 2.956826 5.055585 16 C 1.735330 4.215985 7.167043 2.941138 4.273325 17 C 1.718774 6.327721 9.534454 4.992160 5.946714 18 C 2.540405 6.335998 8.794916 4.090503 5.348084 19 C 8.188605 11.554288 12.281302 7.987459 9.144399 20 C 3.985330 7.619285 9.498259 4.765173 6.046827 21 C 4.700654 8.699067 10.847706 6.081533 7.032028 22 C 6.073185 9.922666 11.647348 6.966494 7.934456 23 C 6.759170 10.192558 11.235755 6.770729 7.977307 24 C 6.291675 9.293658 9.939432 5.618946 7.123243 25 C 4.977412 7.977886 8.999254 4.484618 6.108686 26 C 5.271430 2.370688 3.620220 2.358994 3.017022 27 C 6.426982 3.619180 2.345856 2.652222 3.658902 28 C 7.589226 4.071283 1.345338 4.035162 4.672491 29 C 7.832708 3.614266 2.349193 4.946107 5.145484 30 C 6.919362 2.344028 3.605184 4.795351 4.708674 31 C 5.605982 1.357526 4.059273 3.681914 3.680155 32 H 8.027233 6.925398 6.840127 4.788868 3.125870 33 H 6.817607 3.433955 5.039801 4.293931 2.133865 34 H 4.129602 4.774443 5.744029 0.976566 3.221756 35 H 2.845343 2.276339 6.218720 3.354444 4.120130 36 H 2.454349 7.240265 10.612938 6.055109 6.874789 37 H 4.424470 8.703799 11.370058 6.580968 7.283216 38 H 6.770438 10.780649 12.692957 7.986087 8.780145 39 H 7.115401 9.737001 9.783805 5.805827 7.448802 40 H 4.918650 7.365343 7.994581 3.638725 5.615850 41 H 6.570627 4.507643 2.585363 2.258271 3.774905 42 H 8.864409 4.503506 2.589255 5.988862 6.112929 43 H 7.354135 2.554271 4.505625 5.761816 5.435886 44 H 4.186245 2.294825 6.136816 3.358537 2.074346 45 H 3.532795 3.821743 6.767373 2.726179 2.042325 46 H 4.196413 4.643692 5.470447 2.617547 5.175030 47 H 3.436251 4.390953 6.571116 3.936942 5.960283 48 H 4.593227 3.475724 4.882339 3.362091 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433587 6.421729 0.000000 9 N 9.140572 11.220783 7.629016 0.000000 10 C 1.317434 1.358423 5.724914 9.903827 0.000000 11 C 2.200994 1.318668 5.660013 11.303692 2.087024 12 C 2.437581 3.602458 3.365349 10.022215 3.475125 13 C 3.303472 4.415659 2.969720 10.005790 4.296299 14 C 4.612448 5.899014 2.477097 10.046990 5.730596 15 C 5.741402 6.934313 3.180424 10.373501 6.784853 16 C 4.718852 6.436038 1.300248 8.886053 5.988530 17 C 6.051483 8.058620 2.302734 7.749851 7.363989 18 C 5.247981 7.370276 1.381593 6.857718 6.549631 19 C 8.214394 10.353510 6.488913 1.157220 9.063342 20 C 5.621285 7.855877 2.467293 5.384142 6.838778 21 C 6.523878 8.771649 3.729673 4.825820 7.696292 22 C 7.239478 9.484596 4.874557 3.504900 8.302583 23 C 7.161442 9.367098 5.086922 2.591465 8.131526 24 C 6.346335 8.512024 4.253889 3.506461 7.319906 25 C 5.523841 7.717499 2.875530 4.827909 6.632548 26 C 4.034151 4.378960 4.429815 11.345649 4.667238 27 C 4.409621 4.486978 5.192894 11.526326 4.793347 28 C 5.493238 5.065051 6.538874 12.842700 5.642429 29 C 6.183125 5.524622 7.208200 13.923971 6.315751 30 C 5.922240 5.433266 6.683940 13.784514 6.220286 31 C 4.914821 4.879220 5.358006 12.559786 5.444228 32 H 2.098004 2.150684 6.344579 9.601242 1.080948 33 H 3.229866 2.145189 6.157205 12.251889 3.146155 34 H 3.230482 5.010951 1.933012 8.156669 4.366476 35 H 5.091321 6.136734 3.316961 10.938492 6.148905 36 H 6.924974 8.953051 3.344975 7.700966 8.222065 37 H 6.892960 9.094284 4.065646 5.629524 8.089972 38 H 8.066818 10.291251 5.831112 3.485881 9.097300 39 H 6.604239 8.657417 4.894088 3.488858 7.457337 40 H 5.119174 7.208127 2.530720 5.641237 6.206029 41 H 4.201976 4.550511 4.944996 10.729434 4.595754 42 H 7.129302 6.249600 8.280943 14.926798 7.140237 43 H 6.715112 6.102977 7.438727 14.689730 6.986841 44 H 3.263701 3.958503 4.077588 10.951240 4.120689 45 H 2.520377 4.181391 2.755491 9.195449 3.746160 46 H 5.635927 6.957645 3.005705 9.656272 6.662371 47 H 6.638062 7.923504 3.472892 10.549280 7.743683 48 H 6.092830 6.951964 4.187344 11.338532 6.995827 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460387 2.976452 2.526698 1.506845 2.481719 17 C 7.236351 4.808038 4.826089 3.916754 4.665898 18 C 6.680758 4.390957 4.277089 3.673236 4.351177 19 C 10.349781 8.951814 8.927771 8.921263 9.276824 20 C 7.383753 5.363035 5.287827 4.937675 5.488934 21 C 8.362319 6.396941 6.525169 6.143801 6.775061 22 C 9.233783 7.471602 7.589847 7.341022 7.892035 23 C 9.233216 7.660967 7.624626 7.539662 7.941799 24 C 8.356062 6.823511 6.599954 6.600222 6.884439 25 C 7.388652 5.631523 5.348155 5.240415 5.573906 26 C 3.311827 2.515272 1.525466 2.537207 2.998825 27 C 3.728511 3.582607 2.535950 3.621159 3.663566 28 C 4.389204 4.717835 3.805916 4.764107 4.653952 29 C 4.697231 5.075126 4.347947 5.118542 5.094460 30 C 4.367878 4.385601 3.844190 4.417131 4.637187 31 C 3.678091 3.103677 2.557356 3.122477 3.617059 32 H 3.130481 4.461633 5.222115 6.633795 7.634832 33 H 1.080397 2.862560 3.591027 4.876492 5.919302 34 H 4.378188 2.658182 1.930824 2.489939 3.086000 35 H 4.917041 2.740301 2.164064 1.091867 2.153751 36 H 8.159786 5.769113 5.885545 4.952577 5.662551 37 H 8.604645 6.548557 6.813265 6.306130 7.047892 38 H 10.066981 8.330096 8.549217 8.270340 8.869592 39 H 8.604209 7.280097 6.942022 7.076627 7.227356 40 H 6.845704 5.148801 4.635737 4.618390 4.802840 41 H 4.016027 3.827847 2.732285 3.865171 3.817037 42 H 5.527459 6.121989 5.430737 6.168616 6.057671 43 H 5.013205 5.061996 4.689608 5.088481 5.348190 44 H 2.725995 1.089814 2.184530 2.816705 4.228139 45 H 3.299217 1.089354 2.176919 2.735609 4.181215 46 H 6.069636 4.220291 2.781830 2.168653 1.091192 47 H 6.848158 4.712035 3.512143 2.171897 1.091935 48 H 5.883319 4.245124 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533344 1.473666 4.226924 0.000000 21 C 4.717955 3.027598 2.501118 3.716853 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434246 2.792679 24 C 5.541632 4.933513 3.763056 2.452704 2.418696 25 C 4.160094 3.753841 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764202 10.295905 6.771165 27 C 4.878296 7.245451 6.566107 10.540945 7.384105 28 C 6.127901 8.532493 7.914708 11.877399 8.761552 29 C 6.575929 8.988851 8.556217 12.919433 9.553523 30 C 5.869396 8.216843 7.963501 12.729695 9.095425 31 C 4.530375 6.859198 6.612004 11.484810 7.766189 32 H 6.772578 7.962758 7.060534 8.854853 7.138125 33 H 5.741491 7.651099 7.229810 11.268248 8.081990 34 H 2.451169 4.201299 3.186768 7.100559 3.790040 35 H 2.120158 4.265890 4.331647 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742415 2.723920 4.581958 2.158009 38 H 6.859628 5.067073 4.644701 2.672084 3.401621 39 H 6.183638 5.870719 4.631880 2.673226 3.401334 40 H 3.782501 4.021677 2.686132 4.591149 2.147611 41 H 4.901218 7.149264 6.296223 9.786968 6.927983 42 H 7.639253 10.054215 9.631882 13.937842 10.623506 43 H 6.509479 8.771561 8.658742 13.616880 9.865586 44 H 3.391306 5.163521 5.013858 9.864999 6.126686 45 H 2.566231 3.952374 3.545709 8.111437 4.479857 46 H 2.769553 4.794066 4.199597 8.596573 5.102668 47 H 2.685486 4.465473 4.391187 9.443549 5.585745 48 H 3.436835 5.699226 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075599 9.032089 7.931288 6.723571 27 C 8.708502 9.616676 9.375170 8.161158 7.077483 28 C 10.088630 10.998329 10.734662 9.499876 8.439003 29 C 10.842944 11.851617 11.714366 10.535074 9.393695 30 C 10.318476 11.425879 11.450522 10.366112 9.137297 31 C 8.964458 10.094441 10.178187 9.144777 7.885511 32 H 7.904287 8.342115 8.066732 7.310077 6.814920 33 H 9.087727 10.044256 10.101211 9.207099 8.159303 34 H 5.113544 6.002989 5.845739 4.732417 3.546447 35 H 6.797443 8.066004 8.394745 7.543184 6.170651 36 H 2.929041 4.246080 5.260284 5.270602 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271302 9.065229 8.692090 7.425245 6.442462 42 H 11.919791 12.917798 12.752298 11.552653 10.432627 43 H 11.041169 12.200673 12.309050 11.271454 10.010171 44 H 7.081475 8.234121 8.545213 7.775762 6.546544 45 H 5.411427 6.506041 6.802092 6.089263 4.906372 46 H 6.455903 7.444826 7.324652 6.170913 4.939780 47 H 6.780477 7.938248 8.093229 7.130928 5.817636 48 H 7.837398 8.942069 8.944589 7.837208 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638014 5.628017 6.451476 7.214054 7.222818 33 H 3.154594 3.663428 4.068322 4.068397 3.605785 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036018 4.987788 5.044225 4.092296 36 H 7.308900 8.320945 9.602676 10.028796 9.212818 37 H 8.334131 9.147349 10.513020 11.153255 10.504693 38 H 10.051035 10.637750 12.021086 12.844288 12.372094 39 H 8.156033 8.202202 9.488757 10.616704 10.588977 40 H 5.909355 6.146832 7.486497 8.491038 8.327073 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735560 3.982132 4.913696 4.968201 4.034068 45 H 3.460708 4.489024 5.708185 6.127789 5.421318 46 H 3.319656 3.649660 4.729938 5.436240 5.220046 47 H 4.008903 4.725184 5.635939 5.959915 5.408474 48 H 2.672601 3.194831 3.928988 4.239610 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.482835 0.000000 33 H 3.112240 4.160468 0.000000 34 H 4.435466 4.996813 4.958514 0.000000 35 H 2.825993 7.126516 4.790421 3.490809 0.000000 36 H 7.857975 8.771484 8.579790 5.241504 5.210260 37 H 9.129047 8.364994 9.264309 5.641466 6.806737 38 H 11.025366 9.094180 10.880923 7.025235 8.932642 39 H 9.443113 7.358059 9.480517 5.016870 8.082113 40 H 7.133598 6.456038 7.577541 2.762993 5.631864 41 H 3.363282 5.287699 4.219955 3.180650 4.520110 42 H 3.383830 7.994836 4.832793 6.932984 6.050646 43 H 2.132291 8.009815 4.111997 6.554896 4.560610 44 H 2.795310 5.157571 2.687336 3.642209 2.566834 45 H 4.096933 4.596042 3.788578 2.556626 3.026876 46 H 4.243608 7.405498 6.247137 2.661314 3.059937 47 H 4.431357 8.590081 6.841755 3.892256 2.515894 48 H 3.072644 7.889564 5.747168 3.761491 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471003 0.000000 41 H 8.225213 8.821458 10.108615 7.363609 5.465897 42 H 11.090126 12.235559 13.915618 11.593419 9.509788 43 H 9.718461 11.143420 13.114943 11.547303 9.242497 44 H 6.059209 7.091792 9.038683 8.290289 6.108932 45 H 4.860865 5.513452 7.322384 6.659471 4.598406 46 H 5.801909 6.886816 8.469241 6.397734 4.060292 47 H 5.352696 6.962114 8.866994 7.550225 5.159916 48 H 6.692475 8.111260 9.929693 8.104833 5.718827 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967137 4.508148 0.000000 45 H 4.571872 7.185464 6.066512 1.770685 0.000000 46 H 3.490952 6.390442 6.053684 4.763549 4.408177 47 H 4.893989 6.873571 5.987123 4.914523 4.827110 48 H 3.557200 5.135108 4.549719 4.420176 4.743276 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779020391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 0.000005 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000243 -0.000000047 2 9 0.000000210 0.000000729 0.000000397 3 9 0.000000008 0.000000658 0.000000186 4 8 0.000000076 0.000000286 -0.000000118 5 7 0.000000247 -0.000000161 0.000000475 6 7 0.000000370 -0.000000386 0.000000487 7 7 0.000000305 -0.000000247 0.000000833 8 7 -0.000000028 -0.000000105 -0.000000160 9 7 -0.000000441 -0.000001485 -0.000000645 10 6 0.000000484 -0.000000140 0.000000377 11 6 0.000000700 0.000000186 0.000000351 12 6 0.000000143 0.000000210 0.000000293 13 6 0.000000089 0.000000074 0.000000139 14 6 0.000000014 0.000000461 0.000000026 15 6 -0.000000174 0.000000458 -0.000000258 16 6 -0.000000197 0.000000164 -0.000000094 17 6 -0.000000079 -0.000000221 -0.000000242 18 6 -0.000000243 -0.000000167 -0.000000145 19 6 -0.000000499 -0.000001204 -0.000000717 20 6 -0.000000258 -0.000000508 -0.000000366 21 6 -0.000000176 -0.000000614 -0.000000298 22 6 -0.000000376 -0.000000938 -0.000000434 23 6 -0.000000311 -0.000001024 -0.000000532 24 6 -0.000000307 -0.000000806 -0.000000484 25 6 -0.000000350 -0.000000610 -0.000000430 26 6 0.000000067 0.000000425 0.000000135 27 6 0.000000089 0.000000482 0.000000112 28 6 0.000000186 0.000000669 0.000000055 29 6 0.000000224 0.000000827 0.000000398 30 6 0.000000246 0.000000904 0.000000360 31 6 0.000000172 0.000000734 0.000000215 32 1 0.000000364 -0.000000610 0.000000494 33 1 0.000000470 0.000000226 0.000000693 34 1 -0.000000115 -0.000000110 -0.000000052 35 1 0.000000061 0.000000490 0.000000132 36 1 -0.000000182 -0.000000163 -0.000000243 37 1 -0.000000185 -0.000000661 -0.000000282 38 1 -0.000000303 -0.000001094 -0.000000447 39 1 -0.000000413 -0.000000829 -0.000000586 40 1 -0.000000275 -0.000000393 -0.000000413 41 1 0.000000003 0.000000272 0.000000031 42 1 0.000000257 0.000001019 0.000000372 43 1 0.000000348 0.000001045 0.000000494 44 1 0.000000360 0.000000351 0.000000471 45 1 0.000000125 -0.000000187 0.000000247 46 1 -0.000000241 0.000000401 -0.000000319 47 1 -0.000000241 0.000000630 -0.000000294 48 1 -0.000000168 0.000000718 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000055 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.77D-11 DEPred=-2.98D-11 R= 9.32D-01 Trust test= 9.32D-01 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.37160767D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04270 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 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1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.840564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927010 6.670888 2 9 0 -1.997750 10.815100 2.821756 3 9 0 2.359734 9.388035 -0.061920 4 8 0 1.085625 8.421229 4.461229 5 7 0 1.126781 11.192979 5.092103 6 7 0 2.133692 10.914637 5.950867 7 7 0 2.715833 12.606092 4.574900 8 7 0 -0.490485 7.381936 6.489621 9 7 0 3.766030 4.254090 11.994216 10 6 0 3.058719 11.785210 5.601493 11 6 0 1.495593 12.200625 4.282503 12 6 0 -0.102803 10.427991 5.112373 13 6 0 -0.055573 9.191724 4.175585 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363224 7.113831 3.443056 16 6 0 -1.475575 7.878472 5.801367 17 6 0 -2.192678 7.231305 8.033133 18 6 0 -0.873238 7.015044 7.765430 19 6 0 2.984002 4.723216 11.281818 20 6 0 0.122011 6.432874 8.683172 21 6 0 -0.114162 6.374098 10.060769 22 6 0 0.817827 5.812368 10.915237 23 6 0 2.013697 5.303873 10.399545 24 6 0 2.264848 5.364926 9.026428 25 6 0 1.323787 5.925826 8.179840 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174694 9.300933 1.960735 28 6 0 1.276524 9.742007 0.653128 29 6 0 0.310458 10.530607 0.055141 30 6 0 -0.801523 10.887489 0.807241 31 6 0 -0.900504 10.445496 2.113010 32 1 0 4.012355 11.835270 6.107971 33 1 0 0.851216 12.602854 3.514227 34 1 0 0.925572 7.985644 5.320491 35 1 0 -2.207847 8.969396 4.137416 36 1 0 -2.742837 7.006198 8.933918 37 1 0 -1.027353 6.785464 10.475278 38 1 0 0.628385 5.772770 11.981486 39 1 0 3.192739 4.971130 8.628309 40 1 0 1.513384 5.968262 7.114589 41 1 0 1.952438 8.686502 2.392884 42 1 0 0.429437 10.854616 -0.971497 43 1 0 -1.592425 11.502733 0.395406 44 1 0 -0.928560 11.082703 4.834575 45 1 0 -0.245198 10.104481 6.142789 46 1 0 -0.478100 6.499643 3.616348 47 1 0 -2.251523 6.506140 3.627330 48 1 0 -1.372652 7.422602 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650610 4.233874 4.797598 0.000000 5 N 5.476906 3.880717 5.598388 2.842937 0.000000 6 N 5.963137 5.183634 6.207673 3.087806 1.352338 7 N 7.660958 5.338448 5.655333 4.492613 2.188486 8 N 2.551573 5.245159 7.420975 2.771033 4.369513 9 N 9.342946 12.664993 13.178979 9.016402 10.136714 10 C 7.242505 5.851148 6.189449 4.063209 2.083890 11 C 6.630860 4.031986 5.247038 3.805765 1.344183 12 C 4.116108 2.997934 5.823993 2.421454 1.448273 13 C 4.044526 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699055 3.806314 5.596184 2.956827 5.055583 16 C 1.735330 4.215986 7.167044 2.941139 4.273320 17 C 1.718774 6.327720 9.534455 4.992163 5.946707 18 C 2.540405 6.335998 8.794919 4.090506 5.348073 19 C 8.188604 11.554287 12.281312 7.987463 9.144379 20 C 3.985330 7.619284 9.498264 4.765176 6.046811 21 C 4.700653 8.699064 10.847710 6.081536 7.032012 22 C 6.073184 9.922663 11.647354 6.966498 7.934439 23 C 6.759169 10.192557 11.235763 6.770733 7.977288 24 C 6.291675 9.293659 9.939441 5.618950 7.123223 25 C 4.977413 7.977887 8.999261 4.484621 6.108669 26 C 5.271430 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035162 4.672499 29 C 7.832707 3.614266 2.349193 4.946107 5.145494 30 C 6.919362 2.344028 3.605184 4.795351 4.708686 31 C 5.605982 1.357526 4.059273 3.681915 3.680165 32 H 8.027221 6.925411 6.840151 4.788860 3.125870 33 H 6.817615 3.433975 5.039793 4.293919 2.133865 34 H 4.129604 4.774444 5.744029 0.976566 3.221745 35 H 2.845341 2.276341 6.218720 3.354444 4.120132 36 H 2.454348 7.240264 10.612940 6.055112 6.874781 37 H 4.424467 8.703795 11.370061 6.580971 7.283203 38 H 6.770436 10.780646 12.692964 7.986092 8.780128 39 H 7.115402 9.737003 9.783815 5.805831 7.448781 40 H 4.918653 7.365346 7.994588 3.638729 5.615832 41 H 6.570627 4.507643 2.585363 2.258271 3.774906 42 H 8.864408 4.503506 2.589255 5.988863 6.112940 43 H 7.354135 2.554271 4.505625 5.761816 5.435898 44 H 4.186256 2.294825 6.136811 3.358537 2.074346 45 H 3.532789 3.821738 6.767376 2.726181 2.042325 46 H 4.196413 4.643693 5.470445 2.617547 5.175026 47 H 3.436247 4.390955 6.571117 3.936942 5.960282 48 H 4.593225 3.475726 4.882340 3.362093 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433569 6.421715 0.000000 9 N 9.140541 11.220744 7.629017 0.000000 10 C 1.317434 1.358423 5.724896 9.903785 0.000000 11 C 2.200994 1.318668 5.660003 11.303664 2.087024 12 C 2.437582 3.602458 3.365347 10.022209 3.475126 13 C 3.303473 4.415659 2.969720 10.005791 4.296300 14 C 4.612443 5.899014 2.477097 10.046992 5.730593 15 C 5.741399 6.934313 3.180426 10.373509 6.784851 16 C 4.718841 6.436032 1.300248 8.886053 5.988520 17 C 6.051467 8.058610 2.302734 7.749850 7.363972 18 C 5.247961 7.370259 1.381593 6.857718 6.549609 19 C 8.214363 10.353472 6.488914 1.157220 9.063301 20 C 5.621259 7.855853 2.467293 5.384142 6.838749 21 C 6.523852 8.771623 3.729673 4.825820 7.696262 22 C 7.239450 9.484566 4.874557 3.504900 8.302549 23 C 7.161411 9.367064 5.086923 2.591465 8.131488 24 C 6.346304 8.511990 4.253890 3.506461 7.319867 25 C 5.523813 7.717470 2.875532 4.827910 6.632514 26 C 4.034161 4.378970 4.429816 11.345653 4.667249 27 C 4.409633 4.486985 5.192896 11.526334 4.793360 28 C 5.493253 5.065065 6.538876 12.842708 5.642448 29 C 6.183142 5.524644 7.208201 13.923978 6.315773 30 C 5.922255 5.433289 6.683942 13.784518 6.220307 31 C 4.914833 4.879238 5.358007 12.559788 5.444244 32 H 2.098004 2.150684 6.344557 9.601190 1.080948 33 H 3.229866 2.145189 6.157199 12.251866 3.146155 34 H 3.230469 5.010936 1.933014 8.156672 4.366460 35 H 5.091319 6.136739 3.316960 10.938492 6.148906 36 H 6.924957 8.953040 3.344976 7.700965 8.222047 37 H 6.892936 9.094262 4.065646 5.629524 8.089945 38 H 8.066791 10.291221 5.831112 3.485881 9.097266 39 H 6.604208 8.657379 4.894089 3.488859 7.457296 40 H 5.119146 7.208099 2.530721 5.641237 6.205997 41 H 4.201985 4.550511 4.944999 10.729444 4.595761 42 H 7.129321 6.249624 8.280945 14.926806 7.140262 43 H 6.715128 6.103003 7.438729 14.689733 6.986864 44 H 3.263700 3.958503 4.077593 10.951237 4.120688 45 H 2.520377 4.181391 2.755486 9.195445 3.746160 46 H 5.635921 6.957639 3.005709 9.656284 6.662365 47 H 6.638055 7.923504 3.472893 10.549287 7.743679 48 H 6.092831 6.951970 4.187346 11.338541 6.995831 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895166 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976452 2.526699 1.506845 2.481719 17 C 7.236347 4.808037 4.826089 3.916754 4.665898 18 C 6.680748 4.390955 4.277090 3.673236 4.351179 19 C 10.349755 8.951808 8.927772 8.921265 9.276831 20 C 7.383737 5.363031 5.287828 4.937675 5.488938 21 C 8.362302 6.396937 6.525170 6.143801 6.775064 22 C 9.233763 7.471598 7.589848 7.341022 7.892039 23 C 9.233192 7.660962 7.624627 7.539663 7.941806 24 C 8.356038 6.823505 6.599956 6.600224 6.884448 25 C 7.388631 5.631519 5.348157 5.240417 5.573913 26 C 3.311832 2.515273 1.525467 2.537207 2.998825 27 C 3.728511 3.582608 2.535950 3.621159 3.663566 28 C 4.389209 4.717836 3.805916 4.764107 4.653952 29 C 4.697243 5.075127 4.347948 5.118543 5.094461 30 C 4.367895 4.385602 3.844191 4.417132 4.637189 31 C 3.678105 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222115 6.633790 7.634828 33 H 1.080397 2.862560 3.591025 4.876497 5.919305 34 H 4.378174 2.658181 1.930824 2.489940 3.086001 35 H 4.917048 2.740301 2.164064 1.091867 2.153751 36 H 8.159781 5.769112 5.885546 4.952576 5.662551 37 H 8.604632 6.548553 6.813265 6.306128 7.047892 38 H 10.066961 8.330092 8.549218 8.270340 8.869596 39 H 8.604182 7.280092 6.942024 7.076630 7.227366 40 H 6.845684 5.148797 4.635739 4.618394 4.802849 41 H 4.016022 3.827847 2.732284 3.865170 3.817036 42 H 5.527472 6.121990 5.430737 6.168616 6.057672 43 H 5.013225 5.061997 4.689609 5.088483 5.348192 44 H 2.725996 1.089814 2.184531 2.816711 4.228144 45 H 3.299218 1.089354 2.176918 2.735603 4.181211 46 H 6.069631 4.220291 2.781830 2.168653 1.091192 47 H 6.848160 4.712034 3.512142 2.171897 1.091935 48 H 5.883324 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027596 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295908 6.771167 27 C 4.878297 7.245452 6.566109 10.540952 7.384108 28 C 6.127902 8.532495 7.914710 11.877407 8.761556 29 C 6.575930 8.988851 8.556219 12.919439 9.553525 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612004 11.484813 7.766190 32 H 6.772565 7.962737 7.060507 8.854802 7.138089 33 H 5.741493 7.651100 7.229805 11.268227 8.081978 34 H 2.451170 4.201302 3.186771 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820894 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591149 2.147611 41 H 4.901219 7.149265 6.296226 9.786976 6.927988 42 H 7.639254 10.054215 9.631883 13.937848 10.623509 43 H 6.509480 8.771561 8.658743 13.616882 9.865587 44 H 3.391314 5.163529 5.013863 9.864996 6.126688 45 H 2.566225 3.952369 3.545704 8.111434 4.479853 46 H 2.769555 4.794069 4.199601 8.596584 5.102675 47 H 2.685485 4.465471 4.391187 9.443555 5.585747 48 H 3.436835 5.699225 5.407532 10.257523 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075601 9.032092 7.931292 6.723575 27 C 8.708505 9.616681 9.375176 8.161164 7.077489 28 C 10.088634 10.998334 10.734668 9.499883 8.439009 29 C 10.842946 11.851620 11.714371 10.535080 9.393700 30 C 10.318476 11.425880 11.450525 10.366116 9.137301 31 C 8.964458 10.094442 10.178189 9.144780 7.885514 32 H 7.904249 8.342073 8.066684 7.310029 6.814879 33 H 9.087715 10.044241 10.101192 9.207080 8.159288 34 H 5.113548 6.002993 5.845742 4.732420 3.546450 35 H 6.797441 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246078 5.260283 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271306 9.065236 8.692097 7.425253 6.442468 42 H 11.919792 12.917801 12.752303 11.552660 10.432633 43 H 11.041168 12.200673 12.309052 11.271458 10.010175 44 H 7.081476 8.234121 8.545212 7.775761 6.546545 45 H 5.411423 6.506037 6.802089 6.089260 4.906368 46 H 6.455910 7.444834 7.324662 6.170925 4.939790 47 H 6.780479 7.938251 8.093234 7.130935 5.817642 48 H 7.837401 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638025 5.628032 6.451498 7.214079 7.222841 33 H 3.154595 3.663421 4.068319 4.068403 3.605799 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761197 4.036018 4.987788 5.044226 4.092297 36 H 7.308900 8.320946 9.602677 10.028796 9.212817 37 H 8.334131 9.147351 10.513022 11.153255 10.504692 38 H 10.051036 10.637755 12.021090 12.844290 12.372095 39 H 8.156038 8.202209 9.488765 10.616711 10.588982 40 H 5.909360 6.146838 7.486504 8.491045 8.327078 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982128 4.913691 4.968196 4.034063 45 H 3.460707 4.489026 5.708187 6.127789 5.421316 46 H 3.319656 3.649659 4.729937 5.436239 5.220046 47 H 4.008904 4.725185 5.635941 5.959917 5.408477 48 H 2.672602 3.194832 3.928990 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482852 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996796 4.958502 0.000000 35 H 2.825994 7.126516 4.790432 3.490809 0.000000 36 H 7.857974 8.771461 8.579791 5.241507 5.210258 37 H 9.129045 8.364961 9.264301 5.641470 6.806733 38 H 11.025366 9.094137 10.880908 7.025239 8.932640 39 H 9.443117 7.358009 9.480495 5.016872 8.082115 40 H 7.133602 6.455999 7.577525 2.762995 5.631867 41 H 3.363282 5.287709 4.219942 3.180650 4.520109 42 H 3.383830 7.994864 4.832800 6.932984 6.050646 43 H 2.132291 8.009839 4.112017 6.554897 4.560612 44 H 2.795307 5.157571 2.687337 3.642210 2.566841 45 H 4.096930 4.596042 3.788578 2.556627 3.026868 46 H 4.243608 7.405490 6.247135 2.661315 3.059937 47 H 4.431360 8.590074 6.841761 3.892256 2.515895 48 H 3.072646 7.889568 5.747174 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708943 2.456761 0.000000 39 H 6.282194 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821462 10.108621 7.363618 5.465903 42 H 11.090126 12.235559 13.915621 11.593427 9.509795 43 H 9.718460 11.143417 13.114942 11.547308 9.242502 44 H 6.059217 7.091795 9.038683 8.290287 6.108933 45 H 4.860860 5.513447 7.322380 6.659468 4.598403 46 H 5.801912 6.886820 8.469249 6.397747 4.060304 47 H 5.352694 6.962113 8.866996 7.550234 5.159924 48 H 6.692474 8.111261 9.929697 8.104845 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472559 5.967132 4.508144 0.000000 45 H 4.571876 7.185465 6.066509 1.770685 0.000000 46 H 3.490950 6.390442 6.053685 4.763552 4.408174 47 H 4.893988 6.873573 5.987127 4.914530 4.827104 48 H 3.557201 5.135110 4.549722 4.420179 4.743273 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779246613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3137 1520. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000214 -0.000000075 2 9 0.000000274 0.000000695 0.000000369 3 9 0.000000027 0.000000659 0.000000177 4 8 -0.000000032 0.000000059 -0.000000084 5 7 0.000000214 -0.000000271 0.000000506 6 7 0.000000315 -0.000000317 0.000000449 7 7 0.000000607 -0.000000310 0.000000736 8 7 -0.000000108 -0.000000076 -0.000000197 9 7 -0.000000495 -0.000001500 -0.000000764 10 6 0.000000324 -0.000000114 0.000000232 11 6 0.000000595 0.000000257 0.000000669 12 6 0.000000231 0.000000170 0.000000309 13 6 0.000000035 0.000000227 0.000000203 14 6 -0.000000044 0.000000322 -0.000000017 15 6 -0.000000185 0.000000531 -0.000000232 16 6 -0.000000092 0.000000215 -0.000000151 17 6 -0.000000128 -0.000000081 -0.000000164 18 6 -0.000000216 -0.000000242 -0.000000182 19 6 -0.000000327 -0.000001284 -0.000000481 20 6 -0.000000239 -0.000000490 -0.000000325 21 6 -0.000000262 -0.000000667 -0.000000372 22 6 -0.000000383 -0.000000876 -0.000000399 23 6 -0.000000371 -0.000001002 -0.000000586 24 6 -0.000000355 -0.000000849 -0.000000595 25 6 -0.000000319 -0.000000531 -0.000000411 26 6 0.000000182 0.000000412 0.000000236 27 6 0.000000134 0.000000447 0.000000063 28 6 0.000000164 0.000000648 0.000000137 29 6 0.000000217 0.000000860 0.000000357 30 6 0.000000295 0.000000876 0.000000320 31 6 0.000000072 0.000000742 0.000000334 32 1 0.000000346 -0.000000559 0.000000514 33 1 0.000000404 0.000000257 0.000000609 34 1 -0.000000090 -0.000000044 -0.000000115 35 1 0.000000048 0.000000533 0.000000063 36 1 -0.000000152 -0.000000192 -0.000000244 37 1 -0.000000144 -0.000000630 -0.000000273 38 1 -0.000000280 -0.000001088 -0.000000420 39 1 -0.000000414 -0.000000877 -0.000000581 40 1 -0.000000306 -0.000000413 -0.000000427 41 1 0.000000007 0.000000295 0.000000044 42 1 0.000000243 0.000001019 0.000000379 43 1 0.000000326 0.000001040 0.000000499 44 1 0.000000309 0.000000251 0.000000448 45 1 0.000000214 -0.000000020 0.000000251 46 1 -0.000000243 0.000000390 -0.000000310 47 1 -0.000000249 0.000000610 -0.000000317 48 1 -0.000000146 0.000000704 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000051 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.91D-11 DEPred=-4.84D-12 R=-3.95D+00 Trust test=-3.95D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.37904968D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 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0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.367294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927023 6.670896 2 9 0 -1.997749 10.815096 2.821752 3 9 0 2.359743 9.388029 -0.061913 4 8 0 1.085629 8.421238 4.461238 5 7 0 1.126774 11.192997 5.092095 6 7 0 2.133692 10.914666 5.950854 7 7 0 2.715811 12.606120 4.574877 8 7 0 -0.490482 7.381939 6.489626 9 7 0 3.766017 4.254047 11.994207 10 6 0 3.058710 11.785245 5.601471 11 6 0 1.495572 12.200644 4.282490 12 6 0 -0.102804 10.427999 5.112374 13 6 0 -0.055569 9.191729 4.175590 14 6 0 -1.349478 8.336418 4.371347 15 6 0 -1.363213 7.113831 3.443064 16 6 0 -1.475571 7.878478 5.801373 17 6 0 -2.192674 7.231315 8.033140 18 6 0 -0.873235 7.015049 7.765436 19 6 0 2.983991 4.723182 11.281813 20 6 0 0.122011 6.432871 8.683175 21 6 0 -0.114157 6.374101 10.060774 22 6 0 0.817828 5.812361 10.915239 23 6 0 2.013690 5.303851 10.399543 24 6 0 2.264837 5.364898 9.026425 25 6 0 1.323779 5.925808 8.179840 26 6 0 0.065318 9.651160 2.725984 27 6 0 1.174701 9.300932 1.960741 28 6 0 1.276530 9.742001 0.653132 29 6 0 0.310463 10.530596 0.055141 30 6 0 -0.801519 10.887479 0.807238 31 6 0 -0.900501 10.445491 2.113008 32 1 0 4.012349 11.835315 6.107942 33 1 0 0.851187 12.602865 3.514217 34 1 0 0.925575 7.985651 5.320498 35 1 0 -2.207843 8.969395 4.137417 36 1 0 -2.742833 7.006209 8.933925 37 1 0 -1.027341 6.785479 10.475285 38 1 0 0.628390 5.772767 11.981488 39 1 0 3.192721 4.971090 8.628303 40 1 0 1.513372 5.968240 7.114588 41 1 0 1.952445 8.686505 2.392894 42 1 0 0.429443 10.854602 -0.971499 43 1 0 -1.592422 11.502719 0.395400 44 1 0 -0.928568 11.082704 4.834578 45 1 0 -0.245191 10.104491 6.142791 46 1 0 -0.478088 6.499646 3.616361 47 1 0 -2.251511 6.506138 3.627338 48 1 0 -1.372639 7.422599 2.396463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650608 4.233874 4.797597 0.000000 5 N 5.476904 3.880710 5.598385 2.842942 0.000000 6 N 5.963143 5.183628 6.207663 3.087811 1.352338 7 N 7.660956 5.338433 5.655326 4.492621 2.188487 8 N 2.551573 5.245161 7.420972 2.771033 4.369527 9 N 9.342946 12.665003 13.178976 9.016406 10.136754 10 C 7.242509 5.851137 6.189436 4.063216 2.083890 11 C 6.630854 4.031971 5.247040 3.805774 1.344183 12 C 4.116103 2.997934 5.823994 2.421454 1.448273 13 C 4.044524 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848551 15 C 3.699059 3.806314 5.596181 2.956826 5.055584 16 C 1.735330 4.215985 7.167042 2.941139 4.273325 17 C 1.718774 6.327721 9.534453 4.992162 5.946713 18 C 2.540405 6.336000 8.794917 4.090506 5.348087 19 C 8.188604 11.554297 12.281310 7.987467 9.144416 20 C 3.985330 7.619289 9.498261 4.765177 6.046833 21 C 4.700654 8.699069 10.847706 6.081534 7.032029 22 C 6.073185 9.922670 11.647350 6.966498 7.934462 23 C 6.759169 10.192565 11.235761 6.770736 7.977322 24 C 6.291674 9.293668 9.939440 5.618957 7.123262 25 C 4.977412 7.977894 8.999260 4.484628 6.108703 26 C 5.271428 2.370688 3.620220 2.358994 3.017024 27 C 6.426981 3.619180 2.345856 2.652221 3.658905 28 C 7.589225 4.071283 1.345338 4.035161 4.672495 29 C 7.832706 3.614266 2.349193 4.946106 5.145488 30 C 6.919360 2.344028 3.605184 4.795351 4.708679 31 C 5.605980 1.357526 4.059273 3.681915 3.680158 32 H 8.027229 6.925400 6.840133 4.788866 3.125869 33 H 6.817603 3.433957 5.039803 4.293928 2.133865 34 H 4.129601 4.774444 5.744027 0.976566 3.221757 35 H 2.845342 2.276340 6.218719 3.354444 4.120131 36 H 2.454349 7.240265 10.612938 6.055111 6.874788 37 H 4.424469 8.703797 11.370055 6.580967 7.283211 38 H 6.770438 10.780652 12.692959 7.986090 8.780148 39 H 7.115400 9.737013 9.783816 5.805841 7.448827 40 H 4.918650 7.365353 7.994589 3.638740 5.615871 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112933 43 H 7.354133 2.554271 4.505625 5.761816 5.435890 44 H 4.186243 2.294828 6.136818 3.358538 2.074345 45 H 3.532789 3.821743 6.767374 2.726178 2.042326 46 H 4.196417 4.643692 5.470442 2.617546 5.175028 47 H 3.436254 4.390955 6.571113 3.936941 5.960283 48 H 4.593229 3.475725 4.882336 3.362091 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433590 6.421732 0.000000 9 N 9.140594 11.220808 7.629017 0.000000 10 C 1.317434 1.358422 5.724917 9.903853 0.000000 11 C 2.200994 1.318668 5.660016 11.303713 2.087023 12 C 2.437582 3.602458 3.365352 10.022230 3.475126 13 C 3.303473 4.415659 2.969722 10.005798 4.296300 14 C 4.612448 5.899014 2.477097 10.046991 5.730596 15 C 5.741402 6.934312 3.180421 10.373495 6.784853 16 C 4.718852 6.436037 1.300248 8.886053 5.988530 17 C 6.051482 8.058620 2.302734 7.749850 7.363989 18 C 5.247984 7.370278 1.381593 6.857718 6.549634 19 C 8.214415 10.353532 6.488914 1.157220 9.063365 20 C 5.621292 7.855884 2.467293 5.384142 6.838787 21 C 6.523880 8.771651 3.729672 4.825821 7.696294 22 C 7.239485 9.484603 4.874557 3.504901 8.302592 23 C 7.161459 9.367115 5.086923 2.591465 8.131545 24 C 6.346358 8.512048 4.253890 3.506460 7.319931 25 C 5.523862 7.717518 2.875532 4.827909 6.632569 26 C 4.034155 4.378962 4.429817 11.345659 4.667241 27 C 4.409626 4.486981 5.192895 11.526335 4.793351 28 C 5.493243 5.065055 6.538874 12.842709 5.642434 29 C 6.183131 5.524628 7.208200 13.923981 6.315757 30 C 5.922245 5.433272 6.683942 13.784523 6.220291 31 C 4.914825 4.879224 5.358008 12.559796 5.444232 32 H 2.098004 2.150684 6.344582 9.601272 1.080948 33 H 3.229866 2.145189 6.157207 12.251908 3.146155 34 H 3.230484 5.010952 1.933014 8.156677 4.366478 35 H 5.091321 6.136734 3.316961 10.938494 6.148905 36 H 6.924973 8.953050 3.344975 7.700964 8.222064 37 H 6.892953 9.094278 4.065645 5.629525 8.089966 38 H 8.066822 10.291255 5.831112 3.485882 9.097305 39 H 6.604270 8.657447 4.894090 3.488858 7.457371 40 H 5.119199 7.208151 2.530722 5.641236 6.206056 41 H 4.201979 4.550512 4.944997 10.729443 4.595757 42 H 7.129308 6.249606 8.280943 14.926807 7.140243 43 H 6.715117 6.102982 7.438729 14.689740 6.986846 44 H 3.263701 3.958502 4.077593 10.951254 4.120688 45 H 2.520379 4.181392 2.755494 9.195464 3.746161 46 H 5.635926 6.957642 3.005702 9.656265 6.662369 47 H 6.638061 7.923503 3.472887 10.549268 7.743682 48 H 6.092831 6.951964 4.187342 11.338527 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895164 3.919047 2.562067 1.535127 0.000000 16 C 5.460386 2.976452 2.526698 1.506845 2.481719 17 C 7.236351 4.808037 4.826089 3.916754 4.665898 18 C 6.680760 4.390960 4.277091 3.673236 4.351175 19 C 10.349799 8.951827 8.927779 8.921265 9.276818 20 C 7.383760 5.363041 5.287831 4.937675 5.488931 21 C 8.362321 6.396943 6.525171 6.143800 6.775058 22 C 9.233789 7.471608 7.589850 7.341022 7.892032 23 C 9.233231 7.660979 7.624633 7.539662 7.941794 24 C 8.356082 6.823526 6.599964 6.600223 6.884434 25 C 7.388668 5.631537 5.348164 5.240416 5.573901 26 C 3.311829 2.515273 1.525467 2.537206 2.998824 27 C 3.728512 3.582609 2.535950 3.621158 3.663563 28 C 4.389207 4.717837 3.805916 4.764106 4.653949 29 C 4.697236 5.075128 4.347948 5.118541 5.094458 30 C 4.367883 4.385603 3.844191 4.417131 4.637186 31 C 3.678094 3.103678 2.557356 3.122477 3.617058 32 H 3.130480 4.461634 5.222115 6.633794 7.634831 33 H 1.080397 2.862560 3.591026 4.876492 5.919301 34 H 4.378188 2.658184 1.930824 2.489938 3.085996 35 H 4.917042 2.740302 2.164063 1.091867 2.153751 36 H 8.159785 5.769112 5.885545 4.952577 5.662551 37 H 8.604640 6.548553 6.813262 6.306128 7.047890 38 H 10.066985 8.330100 8.549219 8.270340 8.869590 39 H 8.604235 7.280117 6.942034 7.076629 7.227349 40 H 6.845725 5.148819 4.635749 4.618392 4.802833 41 H 4.016028 3.827848 2.732284 3.865169 3.817033 42 H 5.527464 6.121991 5.430737 6.168615 6.057668 43 H 5.013210 5.061999 4.689609 5.088481 5.348190 44 H 2.725995 1.089814 2.184531 2.816707 4.228142 45 H 3.299218 1.089354 2.176918 2.735607 4.181213 46 H 6.069633 4.220290 2.781829 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245124 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027598 2.501118 3.716853 1.398931 22 C 5.973286 4.402619 3.771925 2.452132 2.418947 23 C 6.320350 5.196969 4.266270 1.434246 2.792679 24 C 5.541633 4.933511 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764203 10.295913 6.771169 27 C 4.878296 7.245451 6.566108 10.540953 7.384108 28 C 6.127900 8.532493 7.914709 11.877407 8.761555 29 C 6.575929 8.988850 8.556218 12.919442 9.553525 30 C 5.869396 8.216843 7.963502 12.729703 9.095429 31 C 4.530375 6.859198 6.612005 11.484819 7.766192 32 H 6.772577 7.962758 7.060537 8.854879 7.138133 33 H 5.741491 7.651099 7.229812 11.268265 8.081996 34 H 2.451169 4.201301 3.186770 7.100567 3.790044 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820894 2.742416 2.723920 4.581958 2.158009 38 H 6.859628 5.067072 4.644701 2.672084 3.401621 39 H 6.183639 5.870717 4.631880 2.673226 3.401334 40 H 3.782503 4.021676 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786975 6.927986 42 H 7.639253 10.054214 9.631882 13.937850 10.623509 43 H 6.509479 8.771561 8.658744 13.616889 9.865590 44 H 3.391308 5.163522 5.013861 9.865012 6.126692 45 H 2.566229 3.952372 3.545711 8.111451 4.479864 46 H 2.769554 4.794068 4.199595 8.596567 5.102665 47 H 2.685485 4.465472 4.391183 9.443537 5.585738 48 H 3.436835 5.699226 5.407528 10.257510 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075602 9.032096 7.931298 6.723579 27 C 8.708503 9.616679 9.375177 8.161167 7.077491 28 C 10.088631 10.998332 10.734668 9.499885 8.439010 29 C 10.842945 11.851620 11.714372 10.535082 9.393701 30 C 10.318477 11.425883 11.450529 10.366121 9.137304 31 C 8.964459 10.094445 10.178194 9.144786 7.885519 32 H 7.904289 8.342124 8.066752 7.310104 6.814942 33 H 9.087728 10.044262 10.101225 9.207117 8.159318 34 H 5.113546 6.002993 5.845746 4.732427 3.546457 35 H 6.797443 8.066004 8.394747 7.543186 6.170653 36 H 2.929041 4.246079 5.260282 5.270599 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140990 1.082824 41 H 8.271302 9.065232 8.692096 7.425254 6.442469 42 H 11.919791 12.917801 12.752304 11.552662 10.432634 43 H 11.041171 12.200676 12.309057 11.271463 10.010179 44 H 7.081478 8.234127 8.545224 7.775777 6.546558 45 H 5.411429 6.506047 6.802104 6.089279 4.906386 46 H 6.455901 7.444823 7.324647 6.170906 4.939773 47 H 6.780473 7.938241 8.093219 7.130916 5.817625 48 H 7.837396 8.942067 8.944585 7.837203 6.554274 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638016 5.628021 6.451482 7.214060 7.222823 33 H 3.154594 3.663429 4.068324 4.068401 3.605790 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761196 4.036017 4.987787 5.044224 4.092295 36 H 7.308900 8.320945 9.602675 10.028796 9.212817 37 H 8.334129 9.147347 10.513018 11.153253 10.504691 38 H 10.051037 10.637752 12.021088 12.844290 12.372097 39 H 8.156046 8.202214 9.488769 10.616715 10.588988 40 H 5.909366 6.146842 7.486506 8.491047 8.327082 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982134 4.913698 4.968204 4.034070 45 H 3.460708 4.489025 5.708186 6.127790 5.421319 46 H 3.319654 3.649656 4.729934 5.436236 5.220044 47 H 4.008902 4.725182 5.635937 5.959914 5.408474 48 H 2.672600 3.194829 3.928986 4.239608 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482839 0.000000 33 H 3.112243 4.160468 0.000000 34 H 4.435466 4.996814 4.958513 0.000000 35 H 2.825992 7.126517 4.790422 3.490808 0.000000 36 H 7.857974 8.771483 8.579789 5.241505 5.210260 37 H 9.129045 8.364987 9.264304 5.641465 6.806736 38 H 11.025369 9.094185 10.880927 7.025238 8.932643 39 H 9.443125 7.358097 9.480541 5.016882 8.082116 40 H 7.133608 6.456065 7.577560 2.763007 5.631867 41 H 3.363282 5.287702 4.219954 3.180648 4.520108 42 H 3.383830 7.994842 4.832798 6.932983 6.050644 43 H 2.132291 8.009820 4.112002 6.554897 4.560610 44 H 2.795312 5.157570 2.687335 3.642211 2.566837 45 H 4.096934 4.596043 3.788578 2.556627 3.026874 46 H 4.243607 7.405495 6.247135 2.661308 3.059937 47 H 4.431357 8.590079 6.841755 3.892251 2.515895 48 H 3.072644 7.889565 5.747168 3.761488 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821456 10.108617 7.363622 5.465907 42 H 11.090126 12.235557 13.915620 11.593430 9.509797 43 H 9.718460 11.143418 13.114946 11.547314 9.242505 44 H 6.059209 7.091790 9.038687 8.290307 6.108949 45 H 4.860864 5.513448 7.322387 6.659490 4.598424 46 H 5.801911 6.886815 8.469239 6.397725 4.060283 47 H 5.352695 6.962112 8.866989 7.550211 5.159902 48 H 6.692475 8.111259 9.929691 8.104828 5.718822 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967140 4.508151 0.000000 45 H 4.571872 7.185466 6.066513 1.770685 0.000000 46 H 3.490947 6.390439 6.053683 4.763550 4.408174 47 H 4.893985 6.873569 5.987124 4.914526 4.827108 48 H 3.557198 5.135106 4.549719 4.420178 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724394 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4773135497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000012 0.000005 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2429 614. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 0.000000229 -0.000000087 2 9 0.000000236 0.000000731 0.000000383 3 9 0.000000089 0.000000642 0.000000105 4 8 -0.000000048 0.000000158 0.000000056 5 7 0.000000517 0.000000062 0.000000510 6 7 0.000000184 -0.000000287 0.000000228 7 7 0.000000360 0.000000017 0.000000592 8 7 -0.000000159 -0.000000103 -0.000000164 9 7 -0.000000459 -0.000001434 -0.000000644 10 6 0.000000474 -0.000000550 0.000000753 11 6 0.000000277 -0.000000103 0.000000402 12 6 0.000000247 0.000000193 0.000000265 13 6 0.000000136 0.000000226 -0.000000051 14 6 -0.000000061 0.000000460 -0.000000042 15 6 -0.000000169 0.000000471 -0.000000241 16 6 -0.000000024 0.000000092 -0.000000046 17 6 -0.000000107 -0.000000144 -0.000000216 18 6 -0.000000114 -0.000000202 -0.000000267 19 6 -0.000000484 -0.000001255 -0.000000740 20 6 -0.000000203 -0.000000500 -0.000000420 21 6 -0.000000187 -0.000000733 -0.000000288 22 6 -0.000000273 -0.000000959 -0.000000441 23 6 -0.000000365 -0.000000984 -0.000000481 24 6 -0.000000353 -0.000000791 -0.000000473 25 6 -0.000000352 -0.000000538 -0.000000429 26 6 0.000000064 0.000000548 0.000000107 27 6 -0.000000098 0.000000516 0.000000278 28 6 0.000000172 0.000000644 0.000000161 29 6 0.000000149 0.000000898 0.000000344 30 6 0.000000190 0.000000883 0.000000490 31 6 0.000000479 0.000000567 0.000000277 32 1 0.000000472 -0.000000547 0.000000537 33 1 0.000000544 0.000000214 0.000000704 34 1 -0.000000031 -0.000000057 -0.000000094 35 1 0.000000053 0.000000474 0.000000129 36 1 -0.000000189 -0.000000159 -0.000000203 37 1 -0.000000217 -0.000000636 -0.000000266 38 1 -0.000000297 -0.000001075 -0.000000480 39 1 -0.000000407 -0.000000838 -0.000000593 40 1 -0.000000298 -0.000000407 -0.000000396 41 1 0.000000013 0.000000289 -0.000000001 42 1 0.000000254 0.000001031 0.000000351 43 1 0.000000345 0.000001054 0.000000466 44 1 0.000000316 0.000000237 0.000000432 45 1 0.000000197 -0.000000056 0.000000241 46 1 -0.000000284 0.000000412 -0.000000326 47 1 -0.000000268 0.000000603 -0.000000303 48 1 -0.000000167 0.000000703 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000048 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -2.50D-11 DEPred=-7.37D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.80421469D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 -0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 -0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 0.00000 0.00000 -0.00000 -0.00000 1.25575 D6 -0.85314 0.00000 0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 -0.00000 0.00000 -0.00000 -0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 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0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.472220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927016 6.670890 2 9 0 -1.997753 10.815097 2.821753 3 9 0 2.359737 9.388039 -0.061918 4 8 0 1.085625 8.421232 4.461230 5 7 0 1.126779 11.192979 5.092104 6 7 0 2.133687 10.914639 5.950871 7 7 0 2.715832 12.606091 4.574903 8 7 0 -0.490485 7.381935 6.489620 9 7 0 3.766030 4.254086 11.994213 10 6 0 3.058714 11.785211 5.601500 11 6 0 1.495593 12.200624 4.282503 12 6 0 -0.102805 10.427992 5.112371 13 6 0 -0.055574 9.191725 4.175585 14 6 0 -1.349483 8.336414 4.371342 15 6 0 -1.363222 7.113829 3.443056 16 6 0 -1.475575 7.878472 5.801367 17 6 0 -2.192676 7.231311 8.033135 18 6 0 -0.873237 7.015046 7.765430 19 6 0 2.984002 4.723212 11.281815 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114159 6.374102 10.060770 22 6 0 0.817830 5.812371 10.915237 23 6 0 2.013697 5.303871 10.399544 24 6 0 2.264846 5.364920 9.026426 25 6 0 1.323785 5.925821 8.179839 26 6 0 0.065313 9.651160 2.725980 27 6 0 1.174695 9.300934 1.960736 28 6 0 1.276525 9.742009 0.653129 29 6 0 0.310458 10.530607 0.055140 30 6 0 -0.801523 10.887487 0.807239 31 6 0 -0.900505 10.445494 2.113008 32 1 0 4.012349 11.835273 6.107981 33 1 0 0.851219 12.602850 3.514224 34 1 0 0.925572 7.985645 5.320491 35 1 0 -2.207848 8.969394 4.137415 36 1 0 -2.742834 7.006207 8.933922 37 1 0 -1.027347 6.785473 10.475280 38 1 0 0.628391 5.772777 11.981486 39 1 0 3.192734 4.971120 8.628306 40 1 0 1.513380 5.968254 7.114587 41 1 0 1.952439 8.686505 2.392886 42 1 0 0.429438 10.854616 -0.971498 43 1 0 -1.592426 11.502729 0.395403 44 1 0 -0.928562 11.082704 4.834572 45 1 0 -0.245202 10.104482 6.142787 46 1 0 -0.478098 6.499642 3.616349 47 1 0 -2.251521 6.506137 3.627331 48 1 0 -1.372651 7.422600 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476901 3.880720 5.598387 2.842935 0.000000 6 N 5.963129 5.183636 6.207676 3.087806 1.352338 7 N 7.660952 5.338453 5.655332 4.492610 2.188486 8 N 2.551573 5.245160 7.420975 2.771033 4.369514 9 N 9.342946 12.664994 13.178977 9.016402 10.136715 10 C 7.242497 5.851152 6.189451 4.063208 2.083890 11 C 6.630856 4.031990 5.247034 3.805762 1.344183 12 C 4.116104 2.997934 5.823992 2.421454 1.448272 13 C 4.044525 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875204 2.438242 3.848550 15 C 3.699058 3.806314 5.596186 2.956827 5.055584 16 C 1.735330 4.215986 7.167044 2.941139 4.273319 17 C 1.718774 6.327719 9.534455 4.992161 5.946702 18 C 2.540405 6.335998 8.794919 4.090506 5.348071 19 C 8.188604 11.554289 12.281311 7.987463 9.144380 20 C 3.985330 7.619285 9.498263 4.765176 6.046810 21 C 4.700653 8.699064 10.847708 6.081535 7.032008 22 C 6.073184 9.922664 11.647352 6.966497 7.934436 23 C 6.759169 10.192558 11.235762 6.770733 7.977288 24 C 6.291675 9.293661 9.939441 5.618952 7.123226 25 C 4.977413 7.977889 8.999261 4.484623 6.108672 26 C 5.271429 2.370688 3.620220 2.358994 3.017028 27 C 6.426982 3.619180 2.345856 2.652222 3.658906 28 C 7.589226 4.071283 1.345338 4.035162 4.672499 29 C 7.832707 3.614266 2.349193 4.946107 5.145495 30 C 6.919361 2.344028 3.605184 4.795351 4.708688 31 C 5.605980 1.357526 4.059273 3.681915 3.680167 32 H 8.027212 6.925415 6.840156 4.788860 3.125870 33 H 6.817612 3.433980 5.039785 4.293914 2.133864 34 H 4.129603 4.774443 5.744028 0.976566 3.221744 35 H 2.845340 2.276341 6.218721 3.354444 4.120133 36 H 2.454348 7.240262 10.612940 6.055110 6.874775 37 H 4.424468 8.703794 11.370058 6.580969 7.283196 38 H 6.770437 10.780646 12.692961 7.986089 8.780123 39 H 7.115402 9.737006 9.783816 5.805834 7.448787 40 H 4.918652 7.365348 7.994590 3.638733 5.615839 41 H 6.570627 4.507643 2.585363 2.258270 3.774905 42 H 8.864408 4.503506 2.589255 5.988862 6.112941 43 H 7.354134 2.554271 4.505625 5.761816 5.435901 44 H 4.186253 2.294825 6.136808 3.358537 2.074346 45 H 3.532782 3.821737 6.767375 2.726182 2.042325 46 H 4.196416 4.643692 5.470447 2.617548 5.175026 47 H 3.436252 4.390955 6.571120 3.936942 5.960282 48 H 4.593227 3.475725 4.882343 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433568 6.421714 0.000000 9 N 9.140541 11.220742 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903783 0.000000 11 C 2.200994 1.318668 5.660003 11.303664 2.087024 12 C 2.437581 3.602458 3.365349 10.022213 3.475126 13 C 3.303474 4.415659 2.969721 10.005792 4.296300 14 C 4.612443 5.899014 2.477097 10.046992 5.730593 15 C 5.741399 6.934313 3.180424 10.373507 6.784852 16 C 4.718838 6.436030 1.300248 8.886053 5.988517 17 C 6.051458 8.058603 2.302734 7.749851 7.363964 18 C 5.247956 7.370255 1.381593 6.857718 6.549604 19 C 8.214363 10.353470 6.488914 1.157220 9.063299 20 C 5.621255 7.855849 2.467293 5.384142 6.838745 21 C 6.523844 8.771616 3.729673 4.825820 7.696253 22 C 7.239444 9.484560 4.874557 3.504900 8.302541 23 C 7.161410 9.367061 5.086922 2.591465 8.131485 24 C 6.346308 8.511991 4.253890 3.506461 7.319869 25 C 5.523816 7.717471 2.875531 4.827910 6.632516 26 C 4.034164 4.378971 4.429817 11.345654 4.667252 27 C 4.409636 4.486985 5.192896 11.526333 4.793362 28 C 5.493257 5.065066 6.538876 12.842707 5.642451 29 C 6.183146 5.524647 7.208202 13.923978 6.315778 30 C 5.922258 5.433294 6.683942 13.784518 6.220312 31 C 4.914836 4.879242 5.358008 12.559789 5.444248 32 H 2.098004 2.150684 6.344555 9.601187 1.080948 33 H 3.229866 2.145189 6.157200 12.251865 3.146155 34 H 3.230469 5.010933 1.933014 8.156673 4.366459 35 H 5.091318 6.136741 3.316961 10.938492 6.148906 36 H 6.924946 8.953032 3.344976 7.700965 8.222036 37 H 6.892925 9.094252 4.065645 5.629524 8.089932 38 H 8.066782 10.291213 5.831112 3.485881 9.097256 39 H 6.604215 8.657384 4.894089 3.488859 7.457302 40 H 5.119154 7.208104 2.530721 5.641237 6.206003 41 H 4.201987 4.550508 4.944998 10.729443 4.595762 42 H 7.129324 6.249627 8.280945 14.926805 7.140266 43 H 6.715131 6.103009 7.438729 14.689733 6.986869 44 H 3.263700 3.958503 4.077596 10.951241 4.120688 45 H 2.520376 4.181391 2.755489 9.195450 3.746159 46 H 5.635922 6.957638 3.005707 9.656280 6.662365 47 H 6.638055 7.923505 3.472891 10.549283 7.743679 48 H 6.092833 6.951972 4.187345 11.338539 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386890 1.551824 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895165 3.919048 2.562068 1.535127 0.000000 16 C 5.460383 2.976451 2.526698 1.506845 2.481719 17 C 7.236342 4.808034 4.826088 3.916754 4.665900 18 C 6.680745 4.390955 4.277089 3.673236 4.351179 19 C 10.349754 8.951811 8.927773 8.921265 9.276829 20 C 7.383735 5.363033 5.287828 4.937675 5.488937 21 C 8.362298 6.396936 6.525169 6.143800 6.775063 22 C 9.233759 7.471598 7.589847 7.341022 7.892038 23 C 9.233191 7.660965 7.624628 7.539663 7.941804 24 C 8.356040 6.823510 6.599958 6.600224 6.884444 25 C 7.388633 5.631524 5.348159 5.240417 5.573910 26 C 3.311832 2.515272 1.525467 2.537207 2.998826 27 C 3.728509 3.582607 2.535950 3.621160 3.663568 28 C 4.389207 4.717835 3.805916 4.764108 4.653954 29 C 4.697244 5.075126 4.347948 5.118543 5.094463 30 C 4.367897 4.385602 3.844191 4.417132 4.637190 31 C 3.678108 3.103677 2.557356 3.122479 3.617061 32 H 3.130481 4.461633 5.222116 6.633790 7.634829 33 H 1.080397 2.862559 3.591023 4.876497 5.919304 34 H 4.378172 2.658182 1.930824 2.489939 3.086001 35 H 4.917050 2.740302 2.164064 1.091867 2.153751 36 H 8.159775 5.769108 5.885544 4.952576 5.662554 37 H 8.604625 6.548550 6.813263 6.306128 7.047893 38 H 10.066956 8.330091 8.549217 8.270339 8.869595 39 H 8.604186 7.280098 6.942027 7.076630 7.227362 40 H 6.845688 5.148804 4.635743 4.618394 4.802845 41 H 4.016017 3.827846 2.732284 3.865171 3.817038 42 H 5.527472 6.121989 5.430737 6.168617 6.057673 43 H 5.013229 5.061997 4.689609 5.088483 5.348193 44 H 2.725996 1.089814 2.184532 2.816712 4.228145 45 H 3.299218 1.089354 2.176918 2.735603 4.181210 46 H 6.069630 4.220291 2.781830 2.168653 1.091192 47 H 6.848160 4.712035 3.512143 2.171897 1.091935 48 H 5.883325 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434246 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295908 6.771167 27 C 4.878297 7.245452 6.566109 10.540951 7.384108 28 C 6.127902 8.532494 7.914710 11.877406 8.761556 29 C 6.575930 8.988851 8.556219 12.919439 9.553525 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530376 6.859198 6.612004 11.484813 7.766190 32 H 6.772562 7.962727 7.060501 8.854799 7.138083 33 H 5.741493 7.651098 7.229804 11.268227 8.081978 34 H 2.451170 4.201301 3.186770 7.100563 3.790043 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742414 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672084 3.401621 39 H 6.183639 5.870719 4.631880 2.673226 3.401334 40 H 3.782503 4.021678 2.686133 4.591149 2.147611 41 H 4.901219 7.149265 6.296226 9.786975 6.927987 42 H 7.639254 10.054215 9.631883 13.937848 10.623509 43 H 6.509481 8.771560 8.658743 13.616883 9.865588 44 H 3.391315 5.163528 5.013864 9.865001 6.126691 45 H 2.566224 3.952365 3.545704 8.111439 4.479855 46 H 2.769555 4.794071 4.199601 8.596581 5.102674 47 H 2.685485 4.465474 4.391187 9.443551 5.585745 48 H 3.436835 5.699227 5.407532 10.257521 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075600 9.032093 7.931293 6.723576 27 C 8.708504 9.616679 9.375175 8.161165 7.077490 28 C 10.088632 10.998333 10.734668 9.499884 8.439010 29 C 10.842945 11.851619 11.714370 10.535080 9.393701 30 C 10.318475 11.425880 11.450525 10.366117 9.137302 31 C 8.964457 10.094441 10.178189 9.144782 7.885515 32 H 7.904238 8.342063 8.066680 7.310031 6.814880 33 H 9.087712 10.044238 10.101192 9.207082 8.159289 34 H 5.113546 6.002992 5.845743 4.732421 3.546452 35 H 6.797440 8.066002 8.394745 7.543185 6.170652 36 H 2.929040 4.246079 5.260284 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271304 9.065233 8.692096 7.425253 6.442469 42 H 11.919791 12.917800 12.752303 11.552660 10.432633 43 H 11.041168 12.200673 12.309053 11.271459 10.010176 44 H 7.081478 8.234123 8.545216 7.775767 6.546550 45 H 5.411422 6.506038 6.802093 6.089266 4.906374 46 H 6.455909 7.444833 7.324660 6.170921 4.939786 47 H 6.780478 7.938250 8.093232 7.130931 5.817638 48 H 7.837401 8.942073 8.944595 7.837214 6.554283 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638029 5.628036 6.451504 7.214086 7.222847 33 H 3.154592 3.663415 4.068312 4.068400 3.605800 34 H 3.200855 3.616628 4.999225 5.880400 5.636753 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308899 8.320945 9.602676 10.028796 9.212816 37 H 8.334129 9.147349 10.513020 11.153253 10.504690 38 H 10.051035 10.637752 12.021088 12.844289 12.372093 39 H 8.156040 8.202211 9.488767 10.616712 10.588984 40 H 5.909362 6.146840 7.486506 8.491047 8.327080 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968194 4.034062 45 H 3.460707 4.489026 5.708186 6.127788 5.421315 46 H 3.319656 3.649660 4.729939 5.436240 5.220046 47 H 4.008905 4.725186 5.635943 5.959919 5.408478 48 H 2.672603 3.194834 3.928993 4.239614 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482856 0.000000 33 H 3.112254 4.160468 0.000000 34 H 4.435466 4.996796 4.958499 0.000000 35 H 2.825994 7.126517 4.790434 3.490809 0.000000 36 H 7.857973 8.771449 8.579788 5.241506 5.210258 37 H 9.129044 8.364945 9.264296 5.641467 6.806733 38 H 11.025365 9.094124 10.880905 7.025237 8.932640 39 H 9.443119 7.358016 9.480498 5.016875 8.082115 40 H 7.133605 6.456005 7.577528 2.763000 5.631867 41 H 3.363282 5.287712 4.219934 3.180650 4.520110 42 H 3.383830 7.994871 4.832796 6.932984 6.050647 43 H 2.132291 8.009846 4.112020 6.554897 4.560612 44 H 2.795306 5.157570 2.687337 3.642211 2.566843 45 H 4.096930 4.596040 3.788578 2.556629 3.026866 46 H 4.243608 7.405491 6.247132 2.661314 3.059937 47 H 4.431360 8.590074 6.841761 3.892255 2.515895 48 H 3.072646 7.889571 5.747173 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708944 2.456762 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225214 8.821459 10.108619 7.363619 5.465906 42 H 11.090126 12.235557 13.915619 11.593428 9.509797 43 H 9.718459 11.143416 13.114941 11.547310 9.242504 44 H 6.059215 7.091794 9.038684 8.290294 6.108940 45 H 4.860855 5.513444 7.322379 6.659476 4.598411 46 H 5.801914 6.886821 8.469248 6.397742 4.060299 47 H 5.352697 6.962114 8.866996 7.550228 5.159918 48 H 6.692476 8.111261 9.929697 8.104841 5.718834 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472557 5.967130 4.508143 0.000000 45 H 4.571876 7.185464 6.066508 1.770685 0.000000 46 H 3.490952 6.390443 6.053685 4.763553 4.408174 47 H 4.893990 6.873575 5.987127 4.914531 4.827103 48 H 3.557203 5.135112 4.549722 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779978118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000011 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 0.000000195 -0.000000084 2 9 0.000000253 0.000000697 0.000000384 3 9 0.000000078 0.000000633 0.000000127 4 8 -0.000000021 0.000000006 -0.000000069 5 7 0.000000275 -0.000000070 0.000000307 6 7 0.000000314 -0.000000294 0.000000498 7 7 0.000000551 -0.000000191 0.000000556 8 7 -0.000000111 -0.000000004 -0.000000196 9 7 -0.000000446 -0.000001563 -0.000000684 10 6 0.000000320 -0.000000289 0.000000402 11 6 0.000000518 0.000000153 0.000000768 12 6 0.000000179 0.000000065 0.000000338 13 6 0.000000032 0.000000261 0.000000188 14 6 -0.000000004 0.000000324 -0.000000017 15 6 -0.000000187 0.000000580 -0.000000219 16 6 -0.000000107 0.000000233 -0.000000131 17 6 -0.000000195 -0.000000080 -0.000000164 18 6 -0.000000207 -0.000000241 -0.000000213 19 6 -0.000000591 -0.000001089 -0.000000760 20 6 -0.000000235 -0.000000479 -0.000000309 21 6 -0.000000245 -0.000000660 -0.000000301 22 6 -0.000000171 -0.000000969 -0.000000465 23 6 -0.000000324 -0.000001049 -0.000000483 24 6 -0.000000396 -0.000000839 -0.000000425 25 6 -0.000000213 -0.000000589 -0.000000421 26 6 0.000000148 0.000000425 0.000000225 27 6 0.000000142 0.000000433 0.000000061 28 6 0.000000082 0.000000674 0.000000205 29 6 0.000000245 0.000000850 0.000000299 30 6 0.000000278 0.000000884 0.000000362 31 6 0.000000123 0.000000726 0.000000320 32 1 0.000000374 -0.000000545 0.000000491 33 1 0.000000477 0.000000262 0.000000656 34 1 -0.000000086 -0.000000038 -0.000000122 35 1 0.000000051 0.000000542 0.000000063 36 1 -0.000000150 -0.000000220 -0.000000239 37 1 -0.000000166 -0.000000622 -0.000000277 38 1 -0.000000303 -0.000001076 -0.000000454 39 1 -0.000000440 -0.000000875 -0.000000592 40 1 -0.000000313 -0.000000421 -0.000000435 41 1 0.000000006 0.000000301 0.000000028 42 1 0.000000240 0.000001007 0.000000386 43 1 0.000000321 0.000001037 0.000000500 44 1 0.000000323 0.000000262 0.000000450 45 1 0.000000191 -0.000000033 0.000000271 46 1 -0.000000229 0.000000383 -0.000000317 47 1 -0.000000237 0.000000612 -0.000000313 48 1 -0.000000140 0.000000691 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001563 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000049 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -5.91D-12 DEPred=-6.47D-12 R= 9.13D-01 Trust test= 9.13D-01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.07345625D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.136017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.927022 6.670894 2 9 0 -1.997751 10.815095 2.821750 3 9 0 2.359740 9.388028 -0.061915 4 8 0 1.085631 8.421243 4.461238 5 7 0 1.126772 11.192999 5.092098 6 7 0 2.133687 10.914670 5.950860 7 7 0 2.715812 12.606121 4.574882 8 7 0 -0.490479 7.381941 6.489625 9 7 0 3.766012 4.254039 11.994208 10 6 0 3.058706 11.785247 5.601480 11 6 0 1.495574 12.200644 4.282491 12 6 0 -0.102805 10.428001 5.112373 13 6 0 -0.055569 9.191732 4.175589 14 6 0 -1.349476 8.336418 4.371346 15 6 0 -1.363208 7.113831 3.443064 16 6 0 -1.475569 7.878479 5.801372 17 6 0 -2.192672 7.231315 8.033139 18 6 0 -0.873233 7.015050 7.765435 19 6 0 2.983989 4.723177 11.281813 20 6 0 0.122013 6.432872 8.683175 21 6 0 -0.114153 6.374109 10.060774 22 6 0 0.817832 5.812367 10.915240 23 6 0 2.013689 5.303849 10.399543 24 6 0 2.264833 5.364889 9.026424 25 6 0 1.323777 5.925801 8.179839 26 6 0 0.065318 9.651162 2.725983 27 6 0 1.174700 9.300934 1.960740 28 6 0 1.276528 9.742001 0.653130 29 6 0 0.310460 10.530594 0.055138 30 6 0 -0.801522 10.887477 0.807236 31 6 0 -0.900502 10.445491 2.113007 32 1 0 4.012343 11.835318 6.107955 33 1 0 0.851192 12.602864 3.514215 34 1 0 0.925577 7.985655 5.320498 35 1 0 -2.207842 8.969394 4.137416 36 1 0 -2.742831 7.006208 8.933924 37 1 0 -1.027333 6.785494 10.475286 38 1 0 0.628396 5.772779 11.981490 39 1 0 3.192715 4.971073 8.628302 40 1 0 1.513368 5.968227 7.114587 41 1 0 1.952445 8.686508 2.392893 42 1 0 0.429438 10.854597 -0.971502 43 1 0 -1.592426 11.502715 0.395397 44 1 0 -0.928569 11.082707 4.834577 45 1 0 -0.245195 10.104493 6.142790 46 1 0 -0.478082 6.499648 3.616360 47 1 0 -2.251504 6.506135 3.627338 48 1 0 -1.372636 7.422598 2.396463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714428 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476903 3.880713 5.598390 2.842940 0.000000 6 N 5.963138 5.183630 6.207673 3.087811 1.352338 7 N 7.660955 5.338438 5.655333 4.492617 2.188487 8 N 2.551573 5.245161 7.420972 2.771034 4.369525 9 N 9.342945 12.665006 13.178981 9.016411 10.136759 10 C 7.242505 5.851141 6.189447 4.063214 2.083890 11 C 6.630853 4.031976 5.247043 3.805770 1.344183 12 C 4.116102 2.997934 5.823996 2.421454 1.448273 13 C 4.044524 2.870585 4.881464 1.406267 2.498597 14 C 2.846559 2.994219 5.875200 2.438242 3.848551 15 C 3.699060 3.806314 5.596177 2.956826 5.055584 16 C 1.735330 4.215985 7.167041 2.941139 4.273324 17 C 1.718774 6.327720 9.534452 4.992162 5.946711 18 C 2.540405 6.336000 8.794916 4.090507 5.348085 19 C 8.188603 11.554299 12.281314 7.987471 9.144420 20 C 3.985330 7.619289 9.498262 4.765179 6.046832 21 C 4.700654 8.699067 10.847705 6.081533 7.032023 22 C 6.073185 9.922669 11.647350 6.966498 7.934458 23 C 6.759168 10.192567 11.235764 6.770739 7.977324 24 C 6.291674 9.293672 9.939445 5.618963 7.123270 25 C 4.977411 7.977898 8.999264 4.484634 6.108710 26 C 5.271427 2.370688 3.620220 2.358994 3.017026 27 C 6.426980 3.619180 2.345856 2.652222 3.658908 28 C 7.589223 4.071283 1.345338 4.035161 4.672500 29 C 7.832704 3.614266 2.349193 4.946107 5.145494 30 C 6.919359 2.344028 3.605184 4.795351 4.708684 31 C 5.605979 1.357526 4.059273 3.681915 3.680162 32 H 8.027223 6.925404 6.840148 4.788865 3.125869 33 H 6.817605 3.433963 5.039801 4.293923 2.133865 34 H 4.129602 4.774444 5.744027 0.976566 3.221754 35 H 2.845341 2.276340 6.218717 3.354444 4.120132 36 H 2.454349 7.240264 10.612937 6.055111 6.874786 37 H 4.424470 8.703792 11.370051 6.580963 7.283199 38 H 6.770437 10.780650 12.692958 7.986088 8.780141 39 H 7.115400 9.737020 9.783824 5.805850 7.448840 40 H 4.918649 7.365359 7.994596 3.638750 5.615884 41 H 6.570625 4.507643 2.585363 2.258270 3.774909 42 H 8.864405 4.503506 2.589255 5.988862 6.112940 43 H 7.354131 2.554271 4.505625 5.761816 5.435895 44 H 4.186244 2.294828 6.136819 3.358537 2.074345 45 H 3.532786 3.821742 6.767376 2.726178 2.042325 46 H 4.196418 4.643692 5.470437 2.617545 5.175026 47 H 3.436255 4.390956 6.571109 3.936940 5.960282 48 H 4.593229 3.475726 4.882332 3.362092 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433587 6.421729 0.000000 9 N 9.140599 11.220810 7.629018 0.000000 10 C 1.317434 1.358423 5.724913 9.903856 0.000000 11 C 2.200994 1.318668 5.660014 11.303716 2.087024 12 C 2.437582 3.602458 3.365353 10.022236 3.475126 13 C 3.303474 4.415658 2.969723 10.005802 4.296300 14 C 4.612447 5.899013 2.477097 10.046992 5.730596 15 C 5.741402 6.934311 3.180421 10.373493 6.784852 16 C 4.718849 6.436036 1.300248 8.886053 5.988527 17 C 6.051477 8.058616 2.302734 7.749849 7.363983 18 C 5.247979 7.370274 1.381593 6.857718 6.549628 19 C 8.214417 10.353532 6.488914 1.157220 9.063366 20 C 5.621288 7.855880 2.467294 5.384141 6.838781 21 C 6.523869 8.771641 3.729672 4.825820 7.696282 22 C 7.239477 9.484595 4.874557 3.504900 8.302582 23 C 7.161459 9.367114 5.086923 2.591465 8.131544 24 C 6.346366 8.512053 4.253892 3.506460 7.319937 25 C 5.523868 7.717523 2.875534 4.827909 6.632574 26 C 4.034159 4.378965 4.429817 11.345663 4.667245 27 C 4.409633 4.486984 5.192895 11.526340 4.793358 28 C 5.493252 5.065063 6.538874 12.842714 5.642444 29 C 6.183139 5.524638 7.208200 13.923986 6.315768 30 C 5.922251 5.433281 6.683942 13.784528 6.220300 31 C 4.914830 4.879230 5.358008 12.559800 5.444238 32 H 2.098004 2.150684 6.344577 9.601273 1.080948 33 H 3.229866 2.145189 6.157206 12.251912 3.146155 34 H 3.230482 5.010947 1.933015 8.156680 4.366474 35 H 5.091321 6.136736 3.316961 10.938495 6.148906 36 H 6.924967 8.953047 3.344976 7.700961 8.222058 37 H 6.892936 9.094262 4.065643 5.629524 8.089947 38 H 8.066810 10.291243 5.831111 3.485881 9.097291 39 H 6.604284 8.657459 4.894092 3.488858 7.457384 40 H 5.119214 7.208162 2.530725 5.641236 6.206068 41 H 4.201986 4.550513 4.944997 10.729448 4.595762 42 H 7.129318 6.249618 8.280943 14.926813 7.140256 43 H 6.715124 6.102993 7.438729 14.689744 6.986856 44 H 3.263700 3.958503 4.077595 10.951261 4.120688 45 H 2.520377 4.181392 2.755494 9.195470 3.746160 46 H 5.635924 6.957638 3.005702 9.656263 6.662367 47 H 6.638060 7.923503 3.472885 10.549263 7.743681 48 H 6.092832 6.951966 4.187342 11.338526 6.995830 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895163 3.919048 2.562067 1.535127 0.000000 16 C 5.460385 2.976452 2.526698 1.506845 2.481719 17 C 7.236350 4.808037 4.826089 3.916754 4.665898 18 C 6.680758 4.390960 4.277091 3.673235 4.351175 19 C 10.349802 8.951832 8.927782 8.921265 9.276816 20 C 7.383758 5.363043 5.287832 4.937675 5.488930 21 C 8.362314 6.396941 6.525169 6.143799 6.775059 22 C 9.233784 7.471607 7.589850 7.341022 7.892031 23 C 9.233232 7.660983 7.624636 7.539663 7.941793 24 C 8.356089 6.823534 6.599969 6.600225 6.884431 25 C 7.388674 5.631545 5.348170 5.240418 5.573899 26 C 3.311830 2.515274 1.525467 2.537206 2.998823 27 C 3.728513 3.582609 2.535950 3.621157 3.663561 28 C 4.389211 4.717839 3.805916 4.764104 4.653946 29 C 4.697242 5.075129 4.347948 5.118540 5.094455 30 C 4.367890 4.385604 3.844191 4.417130 4.637185 31 C 3.678099 3.103679 2.557356 3.122477 3.617058 32 H 3.130480 4.461633 5.222116 6.633794 7.634830 33 H 1.080397 2.862560 3.591024 4.876492 5.919300 34 H 4.378184 2.658184 1.930825 2.489938 3.085996 35 H 4.917044 2.740302 2.164063 1.091867 2.153751 36 H 8.159784 5.769112 5.885545 4.952577 5.662552 37 H 8.604628 6.548546 6.813258 6.306126 7.047891 38 H 10.066977 8.330097 8.549218 8.270339 8.869589 39 H 8.604246 7.280129 6.942042 7.076631 7.227346 40 H 6.845736 5.148831 4.635758 4.618395 4.802830 41 H 4.016026 3.827849 2.732284 3.865168 3.817031 42 H 5.527471 6.121993 5.430737 6.168613 6.057665 43 H 5.013218 5.061999 4.689608 5.088480 5.348188 44 H 2.725996 1.089814 2.184532 2.816709 4.228143 45 H 3.299218 1.089354 2.176918 2.735606 4.181212 46 H 6.069630 4.220290 2.781828 2.168653 1.091192 47 H 6.848157 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606244 5.700504 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196968 4.266270 1.434245 2.792679 24 C 5.541634 4.933510 3.763056 2.452703 2.418696 25 C 4.160096 3.753839 2.486976 3.718177 1.398108 26 C 3.869723 6.254605 5.764203 10.295916 6.771170 27 C 4.878295 7.245450 6.566108 10.540957 7.384108 28 C 6.127899 8.532492 7.914708 11.877411 8.761555 29 C 6.575927 8.988849 8.556217 12.919445 9.553526 30 C 5.869395 8.216842 7.963502 12.729707 9.095429 31 C 4.530374 6.859198 6.612005 11.484822 7.766193 32 H 6.772573 7.962750 7.060529 8.854878 7.138126 33 H 5.741491 7.651099 7.229812 11.268268 8.081995 34 H 2.451169 4.201301 3.186771 7.100570 3.790046 35 H 2.120158 4.265889 4.331647 9.799381 5.703165 36 H 3.489941 1.079241 2.204732 6.597066 2.932392 37 H 4.820892 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183641 5.870716 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296224 9.786979 6.927987 42 H 7.639251 10.054213 9.631881 13.937854 10.623509 43 H 6.509478 8.771559 8.658743 13.616892 9.865590 44 H 3.391309 5.163524 5.013863 9.865018 6.126695 45 H 2.566228 3.952371 3.545711 8.111457 4.479865 46 H 2.769555 4.794069 4.199596 8.596565 5.102664 47 H 2.685485 4.465471 4.391181 9.443532 5.585735 48 H 3.436835 5.699226 5.407528 10.257509 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075602 9.032099 7.931303 6.723584 27 C 8.708502 9.616679 9.375180 8.161172 7.077495 28 C 10.088630 10.998332 10.734671 9.499890 8.439014 29 C 10.842943 11.851620 11.714375 10.535087 9.393706 30 C 10.318475 11.425882 11.450532 10.366126 9.137308 31 C 8.964458 10.094445 10.178197 9.144791 7.885523 32 H 7.904274 8.342112 8.066749 7.310110 6.814946 33 H 9.087724 10.044258 10.101226 9.207123 8.159324 34 H 5.113545 6.002993 5.845749 4.732432 3.546463 35 H 6.797442 8.066004 8.394748 7.543188 6.170655 36 H 2.929043 4.246079 5.260281 5.270597 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271301 9.065232 8.692099 7.425260 6.442474 42 H 11.919790 12.917800 12.752307 11.552667 10.432638 43 H 11.041169 12.200676 12.309060 11.271468 10.010182 44 H 7.081476 8.234128 8.545229 7.775786 6.546566 45 H 5.411426 6.506047 6.802109 6.089288 4.906395 46 H 6.455902 7.444823 7.324645 6.170904 4.939771 47 H 6.780472 7.938240 8.093215 7.130910 5.817619 48 H 7.837396 8.942067 8.944585 7.837202 6.554273 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638021 5.628029 6.451494 7.214072 7.222833 33 H 3.154593 3.663425 4.068323 4.068404 3.605795 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761196 4.036016 4.987785 5.044222 4.092294 36 H 7.308900 8.320944 9.602675 10.028795 9.212816 37 H 8.334125 9.147343 10.513014 11.153248 10.504687 38 H 10.051035 10.637751 12.021086 12.844288 12.372095 39 H 8.156054 8.202223 9.488777 10.616723 10.588996 40 H 5.909374 6.146850 7.486513 8.491054 8.327088 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982134 4.913699 4.968204 4.034071 45 H 3.460708 4.489026 5.708188 6.127791 5.421319 46 H 3.319653 3.649653 4.729930 5.436233 5.220041 47 H 4.008902 4.725180 5.635934 5.959911 5.408473 48 H 2.672600 3.194827 3.928983 4.239605 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.482845 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996811 4.958509 0.000000 35 H 2.825992 7.126517 4.790425 3.490808 0.000000 36 H 7.857974 8.771476 8.579791 5.241506 5.210260 37 H 9.129040 8.364965 9.264295 5.641462 6.806733 38 H 11.025367 9.094167 10.880921 7.025236 8.932641 39 H 9.443132 7.358111 9.480551 5.016890 8.082118 40 H 7.133615 6.456077 7.577569 2.763018 5.631869 41 H 3.363282 5.287709 4.219949 3.180648 4.520107 42 H 3.383830 7.994857 4.832802 6.932982 6.050643 43 H 2.132291 8.009830 4.112010 6.554896 4.560609 44 H 2.795313 5.157570 2.687337 3.642212 2.566839 45 H 4.096933 4.596042 3.788579 2.556628 3.026873 46 H 4.243605 7.405493 6.247131 2.661308 3.059937 47 H 4.431357 8.590078 6.841756 3.892250 2.515895 48 H 3.072643 7.889567 5.747168 3.761488 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282188 4.950987 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821452 10.108615 7.363630 5.465915 42 H 11.090124 12.235552 13.915619 11.593438 9.509803 43 H 9.718459 11.143413 13.114944 11.547322 9.242512 44 H 6.059211 7.091784 9.038685 8.290319 6.108961 45 H 4.860863 5.513439 7.322384 6.659503 4.598437 46 H 5.801912 6.886817 8.469240 6.397722 4.060279 47 H 5.352694 6.962114 8.866988 7.550204 5.159895 48 H 6.692475 8.111259 9.929691 8.104827 5.718820 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967140 4.508151 0.000000 45 H 4.571874 7.185467 6.066513 1.770685 0.000000 46 H 3.490944 6.390435 6.053680 4.763551 4.408173 47 H 4.893983 6.873566 5.987122 4.914528 4.827107 48 H 3.557196 5.135102 4.549717 4.420180 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724394 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4771551737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000011 0.000005 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2597 482. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 0.000000233 -0.000000067 2 9 0.000000264 0.000000724 0.000000387 3 9 0.000000079 0.000000660 0.000000127 4 8 -0.000000014 0.000000121 0.000000024 5 7 0.000000385 -0.000000001 0.000000543 6 7 0.000000249 -0.000000278 0.000000209 7 7 0.000000454 -0.000000011 0.000000695 8 7 -0.000000201 -0.000000151 -0.000000162 9 7 -0.000000501 -0.000001312 -0.000000734 10 6 0.000000448 -0.000000502 0.000000652 11 6 0.000000371 -0.000000124 0.000000454 12 6 0.000000285 0.000000132 0.000000302 13 6 0.000000099 0.000000291 0.000000042 14 6 -0.000000068 0.000000420 -0.000000029 15 6 -0.000000171 0.000000481 -0.000000213 16 6 0.000000029 0.000000084 -0.000000061 17 6 -0.000000061 -0.000000139 -0.000000225 18 6 -0.000000122 -0.000000220 -0.000000231 19 6 -0.000000223 -0.000001497 -0.000000437 20 6 -0.000000257 -0.000000523 -0.000000382 21 6 -0.000000251 -0.000000726 -0.000000401 22 6 -0.000000482 -0.000000902 -0.000000411 23 6 -0.000000363 -0.000000941 -0.000000589 24 6 -0.000000311 -0.000000744 -0.000000636 25 6 -0.000000414 -0.000000505 -0.000000426 26 6 0.000000102 0.000000478 0.000000177 27 6 0.000000030 0.000000472 0.000000146 28 6 0.000000136 0.000000639 0.000000198 29 6 0.000000206 0.000000901 0.000000337 30 6 0.000000240 0.000000899 0.000000390 31 6 0.000000273 0.000000660 0.000000322 32 1 0.000000432 -0.000000542 0.000000520 33 1 0.000000483 0.000000247 0.000000629 34 1 -0.000000047 -0.000000057 -0.000000067 35 1 0.000000031 0.000000510 0.000000107 36 1 -0.000000172 -0.000000138 -0.000000216 37 1 -0.000000198 -0.000000681 -0.000000271 38 1 -0.000000296 -0.000001098 -0.000000420 39 1 -0.000000366 -0.000000808 -0.000000582 40 1 -0.000000277 -0.000000376 -0.000000397 41 1 0.000000001 0.000000291 -0.000000003 42 1 0.000000254 0.000001046 0.000000371 43 1 0.000000348 0.000001065 0.000000484 44 1 0.000000290 0.000000247 0.000000374 45 1 0.000000187 -0.000000039 0.000000241 46 1 -0.000000288 0.000000406 -0.000000325 47 1 -0.000000278 0.000000600 -0.000000306 48 1 -0.000000166 0.000000706 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000082 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -2.00D-11 DEPred=-9.14D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.62568834D-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= 2.84207049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12575 -0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.119990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976561 7.927012 6.670888 2 9 0 -1.997752 10.815100 2.821756 3 9 0 2.359736 9.388045 -0.061919 4 8 0 1.085619 8.421220 4.461223 5 7 0 1.126785 11.192964 5.092106 6 7 0 2.133693 10.914616 5.950871 7 7 0 2.715844 12.606073 4.574911 8 7 0 -0.490490 7.381930 6.489616 9 7 0 3.766045 4.254123 11.994217 10 6 0 3.058724 11.785186 5.601503 11 6 0 1.495603 12.200612 4.282510 12 6 0 -0.102802 10.427983 5.112372 13 6 0 -0.055577 9.191718 4.175582 14 6 0 -1.349489 8.336412 4.371339 15 6 0 -1.363235 7.113829 3.443051 16 6 0 -1.475580 7.878468 5.801364 17 6 0 -2.192681 7.231307 8.033133 18 6 0 -0.873241 7.015042 7.765428 19 6 0 2.984012 4.723240 11.281818 20 6 0 0.122009 6.432875 8.683170 21 6 0 -0.114168 6.374090 10.060766 22 6 0 0.817824 5.812366 10.915235 23 6 0 2.013702 5.303888 10.399545 24 6 0 2.264857 5.364949 9.026428 25 6 0 1.323792 5.925842 8.179840 26 6 0 0.065310 9.651157 2.725979 27 6 0 1.174692 9.300933 1.960734 28 6 0 1.276524 9.742014 0.653129 29 6 0 0.310460 10.530617 0.055144 30 6 0 -0.801522 10.887497 0.807244 31 6 0 -0.900505 10.445498 2.113010 32 1 0 4.012359 11.835241 6.107982 33 1 0 0.851229 12.602845 3.514234 34 1 0 0.925566 7.985634 5.320485 35 1 0 -2.207852 8.969395 4.137416 36 1 0 -2.742838 7.006206 8.933920 37 1 0 -1.027364 6.785444 10.475274 38 1 0 0.628380 5.772763 11.981482 39 1 0 3.192754 4.971166 8.628311 40 1 0 1.513393 5.968285 7.114590 41 1 0 1.952435 8.686500 2.392881 42 1 0 0.429441 10.854632 -0.971493 43 1 0 -1.592422 11.502743 0.395411 44 1 0 -0.928556 11.082700 4.834573 45 1 0 -0.245202 10.104472 6.142787 46 1 0 -0.478113 6.499638 3.616342 47 1 0 -2.251536 6.506140 3.627325 48 1 0 -1.372663 7.422602 2.396452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714435 5.416620 0.000000 4 O 4.650609 4.233874 4.797598 0.000000 5 N 5.476901 3.880722 5.598382 2.842934 0.000000 6 N 5.963128 5.183637 6.207669 3.087804 1.352338 7 N 7.660953 5.338456 5.655325 4.492611 2.188486 8 N 2.551573 5.245159 7.420977 2.771032 4.369507 9 N 9.342948 12.664983 13.178971 9.016395 10.136683 10 C 7.242497 5.851154 6.189443 4.063207 2.083890 11 C 6.630857 4.031993 5.247029 3.805763 1.344183 12 C 4.116105 2.997934 5.823989 2.421454 1.448272 13 C 4.044525 2.870585 4.881464 1.406267 2.498596 14 C 2.846559 2.994219 5.875207 2.438242 3.848550 15 C 3.699056 3.806314 5.596194 2.956827 5.055584 16 C 1.735331 4.215985 7.167047 2.941139 4.273317 17 C 1.718774 6.327718 9.534457 4.992161 5.946698 18 C 2.540405 6.335996 8.794921 4.090505 5.348064 19 C 8.188606 11.554279 12.281307 7.987457 9.144351 20 C 3.985330 7.619281 9.498264 4.765174 6.046797 21 C 4.700652 8.699064 10.847713 6.081538 7.032005 22 C 6.073184 9.922661 11.647355 6.966498 7.934426 23 C 6.759170 10.192551 11.235760 6.770728 7.977264 24 C 6.291677 9.293650 9.939434 5.618940 7.123191 25 C 4.977414 7.977879 8.999257 4.484612 6.108640 26 C 5.271429 2.370688 3.620220 2.358994 3.017028 27 C 6.426984 3.619180 2.345856 2.652222 3.658903 28 C 7.589229 4.071283 1.345338 4.035161 4.672494 29 C 7.832710 3.614266 2.349193 4.946107 5.145492 30 C 6.919363 2.344028 3.605184 4.795351 4.708686 31 C 5.605982 1.357526 4.059273 3.681915 3.680167 32 H 8.027212 6.925417 6.840147 4.788858 3.125869 33 H 6.817614 3.433984 5.039781 4.293916 2.133864 34 H 4.129603 4.774443 5.744029 0.976566 3.221740 35 H 2.845340 2.276341 6.218725 3.354444 4.120134 36 H 2.454348 7.240260 10.612942 6.055110 6.874770 37 H 4.424466 8.703799 11.370067 6.580978 7.283206 38 H 6.770436 10.780645 12.692965 7.986093 8.780119 39 H 7.115404 9.736990 9.783804 5.805816 7.448741 40 H 4.918655 7.365335 7.994582 3.638713 5.615797 41 H 6.570629 4.507643 2.585363 2.258270 3.774901 42 H 8.864411 4.503506 2.589255 5.988862 6.112936 43 H 7.354136 2.554271 4.505625 5.761816 5.435900 44 H 4.186257 2.294825 6.136803 3.358537 2.074345 45 H 3.532782 3.821736 6.767373 2.726184 2.042325 46 H 4.196414 4.643693 5.470456 2.617548 5.175026 47 H 3.436249 4.390954 6.571128 3.936942 5.960281 48 H 4.593226 3.475725 4.882352 3.362093 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433559 6.421708 0.000000 9 N 9.140502 11.220699 7.629016 0.000000 10 C 1.317434 1.358423 5.724886 9.903737 0.000000 11 C 2.200994 1.318668 5.659998 11.303629 2.087024 12 C 2.437582 3.602458 3.365345 10.022192 3.475126 13 C 3.303472 4.415660 2.969720 10.005783 4.296300 14 C 4.612441 5.899015 2.477098 10.046991 5.730592 15 C 5.741397 6.934315 3.180428 10.373517 6.784851 16 C 4.718834 6.436029 1.300248 8.886053 5.988514 17 C 6.051453 8.058599 2.302734 7.749853 7.363959 18 C 5.247946 7.370247 1.381593 6.857719 6.549595 19 C 8.214327 10.353433 6.488913 1.157220 9.063258 20 C 5.621239 7.855834 2.467293 5.384143 6.838727 21 C 6.523840 8.771612 3.729674 4.825820 7.696248 22 C 7.239431 9.484547 4.874558 3.504901 8.302527 23 C 7.161380 9.367030 5.086922 2.591465 8.131451 24 C 6.346263 8.511948 4.253888 3.506461 7.319821 25 C 5.523777 7.717435 2.875529 4.827910 6.632475 26 C 4.034162 4.378973 4.429817 11.345645 4.667252 27 C 4.409631 4.486983 5.192897 11.526326 4.793358 28 C 5.493251 5.065062 6.538878 12.842700 5.642446 29 C 6.183141 5.524644 7.208203 13.923970 6.315774 30 C 5.922256 5.433294 6.683943 13.784509 6.220310 31 C 4.914835 4.879244 5.358007 12.559779 5.444248 32 H 2.098004 2.150684 6.344546 9.601134 1.080948 33 H 3.229866 2.145189 6.157196 12.251833 3.146155 34 H 3.230463 5.010930 1.933014 8.156666 4.366454 35 H 5.091318 6.136742 3.316960 10.938490 6.148906 36 H 6.924941 8.953026 3.344975 7.700970 8.222030 37 H 6.892936 9.094262 4.065649 5.629524 8.089943 38 H 8.066777 10.291206 5.831113 3.485881 9.097249 39 H 6.604157 8.657326 4.894086 3.488860 7.457238 40 H 5.119101 7.208056 2.530717 5.641237 6.205950 41 H 4.201981 4.550505 4.945000 10.729437 4.595757 42 H 7.129319 6.249622 8.280947 14.926797 7.140261 43 H 6.715130 6.103009 7.438730 14.689723 6.986868 44 H 3.263700 3.958502 4.077594 10.951221 4.120688 45 H 2.520378 4.181391 2.755484 9.195429 3.746160 46 H 5.635919 6.957641 3.005711 9.656294 6.662364 47 H 6.638053 7.923506 3.472895 10.549300 7.743678 48 H 6.092831 6.951974 4.187348 11.338548 6.995833 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386892 1.551824 0.000000 14 C 4.799425 2.545197 1.563355 0.000000 15 C 5.895168 3.919048 2.562068 1.535127 0.000000 16 C 5.460382 2.976450 2.526698 1.506845 2.481720 17 C 7.236339 4.808032 4.826088 3.916754 4.665901 18 C 6.680739 4.390951 4.277088 3.673236 4.351183 19 C 10.349723 8.951793 8.927765 8.921265 9.276839 20 C 7.383722 5.363024 5.287825 4.937676 5.488942 21 C 8.362294 6.396936 6.525171 6.143802 6.775067 22 C 9.233748 7.471592 7.589846 7.341023 7.892043 23 C 9.233165 7.660949 7.624621 7.539663 7.941813 24 C 8.356004 6.823486 6.599945 6.600223 6.884456 25 C 7.388602 5.631502 5.348148 5.240416 5.573921 26 C 3.311834 2.515272 1.525466 2.537208 2.998828 27 C 3.728507 3.582605 2.535950 3.621162 3.663572 28 C 4.389204 4.717833 3.805916 4.764111 4.653960 29 C 4.697241 5.075123 4.347948 5.118546 5.094469 30 C 4.367897 4.385600 3.844191 4.417134 4.637194 31 C 3.678109 3.103676 2.557356 3.122480 3.617063 32 H 3.130481 4.461633 5.222115 6.633789 7.634828 33 H 1.080397 2.862559 3.591026 4.876499 5.919308 34 H 4.378170 2.658180 1.930824 2.489940 3.086002 35 H 4.917051 2.740301 2.164064 1.091867 2.153751 36 H 8.159770 5.769105 5.885543 4.952576 5.662555 37 H 8.604635 6.548559 6.813270 6.306131 7.047894 38 H 10.066951 8.330089 8.549218 8.270341 8.869599 39 H 8.604138 7.280067 6.942010 7.076627 7.227375 40 H 6.845647 5.148773 4.635725 4.618391 4.802859 41 H 4.016015 3.827845 2.732284 3.865173 3.817043 42 H 5.527468 6.121986 5.430737 6.168620 6.057680 43 H 5.013228 5.061995 4.689609 5.088485 5.348197 44 H 2.725995 1.089814 2.184531 2.816713 4.228146 45 H 3.299217 1.089354 2.176918 2.735602 4.181210 46 H 6.069633 4.220292 2.781831 2.168653 1.091192 47 H 6.848162 4.712034 3.512143 2.171897 1.091935 48 H 5.883328 4.245125 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606247 5.700506 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716853 1.398931 22 C 5.973287 4.402618 3.771925 2.452132 2.418947 23 C 6.320349 5.196971 4.266270 1.434246 2.792679 24 C 5.541632 4.933515 3.763056 2.452704 2.418696 25 C 4.160094 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295901 6.771165 27 C 4.878298 7.245453 6.566110 10.540945 7.384107 28 C 6.127904 8.532496 7.914712 11.877401 8.761556 29 C 6.575932 8.988853 8.556220 12.919433 9.553525 30 C 5.869399 8.216843 7.963502 12.729691 9.095425 31 C 4.530376 6.859197 6.612004 11.484805 7.766187 32 H 6.772558 7.962721 7.060491 8.854752 7.138064 33 H 5.741493 7.651095 7.229798 11.268199 8.081966 34 H 2.451170 4.201301 3.186770 7.100557 3.790041 35 H 2.120158 4.265887 4.331645 9.799376 5.703162 36 H 3.489941 1.079241 2.204732 6.597073 2.932394 37 H 4.820896 2.742410 2.723920 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672084 3.401621 39 H 6.183637 5.870722 4.631880 2.673227 3.401334 40 H 3.782501 4.021681 2.686133 4.591149 2.147611 41 H 4.901220 7.149266 6.296227 9.786970 6.927988 42 H 7.639257 10.054217 9.631885 13.937842 10.623509 43 H 6.509482 8.771561 8.658743 13.616875 9.865586 44 H 3.391316 5.163528 5.013862 9.864983 6.126684 45 H 2.566222 3.952361 3.545698 8.111420 4.479845 46 H 2.769555 4.794072 4.199605 8.596594 5.102680 47 H 2.685486 4.465475 4.391192 9.443567 5.585754 48 H 3.436835 5.699227 5.407534 10.257530 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405813 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075600 9.032087 7.931283 6.723567 27 C 8.708507 9.616680 9.375171 8.161156 7.077482 28 C 10.088636 10.998334 10.734664 9.499876 8.439004 29 C 10.842947 11.851620 11.714366 10.535072 9.393694 30 C 10.318477 11.425879 11.450520 10.366108 9.137294 31 C 8.964458 10.094440 10.178183 9.144771 7.885506 32 H 7.904233 8.342047 8.066641 7.309977 6.814836 33 H 9.087709 10.044229 10.101169 9.207050 8.159263 34 H 5.113550 6.002993 5.845738 4.732410 3.546441 35 H 6.797441 8.066001 8.394743 7.543182 6.170650 36 H 2.929037 4.246078 5.260287 5.270606 4.274728 37 H 1.083954 2.131939 3.383612 3.867257 3.396449 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271309 9.065236 8.692093 7.425245 6.442463 42 H 11.919794 12.917801 12.752299 11.552653 10.432628 43 H 11.041169 12.200671 12.309047 11.271450 10.010169 44 H 7.081478 8.234119 8.545201 7.775745 6.546531 45 H 5.411422 6.506032 6.802076 6.089242 4.906351 46 H 6.455914 7.444840 7.324671 6.170935 4.939800 47 H 6.780482 7.938257 8.093245 7.130949 5.817654 48 H 7.837404 8.942078 8.944603 7.837224 6.554292 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638028 5.628032 6.451498 7.214081 7.222845 33 H 3.154595 3.663415 4.068311 4.068398 3.605800 34 H 3.200854 3.616629 4.999225 5.880401 5.636753 35 H 2.761199 4.036021 4.987792 5.044230 4.092300 36 H 7.308899 8.320946 9.602678 10.028797 9.212816 37 H 8.334137 9.147357 10.513028 11.153260 10.504697 38 H 10.051037 10.637756 12.021091 12.844291 12.372095 39 H 8.156025 8.202197 9.488754 10.616700 10.588970 40 H 5.909348 6.146828 7.486495 8.491037 8.327069 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982123 4.913684 4.968189 4.034058 45 H 3.460707 4.489025 5.708185 6.127786 5.421313 46 H 3.319658 3.649666 4.729946 5.436246 5.220051 47 H 4.008907 4.725191 5.635950 5.959926 5.408482 48 H 2.672605 3.194840 3.929000 4.239621 3.854514 31 32 33 34 35 31 C 0.000000 32 H 6.482856 0.000000 33 H 3.112257 4.160468 0.000000 34 H 4.435466 4.996790 4.958498 0.000000 35 H 2.825996 7.126516 4.790437 3.490809 0.000000 36 H 7.857972 8.771442 8.579783 5.241506 5.210257 37 H 9.129050 8.364956 9.264305 5.641476 6.806735 38 H 11.025366 9.094117 10.880900 7.025241 8.932640 39 H 9.443104 7.357943 9.480456 5.016858 8.082111 40 H 7.133592 6.455947 7.577493 2.762978 5.631863 41 H 3.363282 5.287706 4.219934 3.180650 4.520112 42 H 3.383830 7.994865 4.832794 6.932984 6.050651 43 H 2.132291 8.009844 4.112020 6.554897 4.560615 44 H 2.795303 5.157570 2.687335 3.642210 2.566844 45 H 4.096928 4.596041 3.788577 2.556630 3.026865 46 H 4.243611 7.405489 6.247136 2.661316 3.059937 47 H 4.431362 8.590073 6.841765 3.892258 2.515894 48 H 3.072649 7.889570 5.747178 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282200 4.950987 4.296781 0.000000 40 H 4.743705 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821468 10.108623 7.363605 5.465893 42 H 11.090128 12.235565 13.915622 11.593416 9.509788 43 H 9.718459 11.143422 13.114942 11.547296 9.242493 44 H 6.059214 7.091804 9.038683 8.290265 6.108914 45 H 4.860850 5.513454 7.322378 6.659444 4.598380 46 H 5.801916 6.886822 8.469253 6.397759 4.060317 47 H 5.352699 6.962113 8.867000 7.550251 5.159941 48 H 6.692477 8.111262 9.929701 8.104853 5.718845 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967124 4.508139 0.000000 45 H 4.571876 7.185461 6.066506 1.770685 0.000000 46 H 3.490958 6.390450 6.053689 4.763554 4.408175 47 H 4.893995 6.873583 5.987132 4.914532 4.827102 48 H 3.557208 5.135120 4.549727 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724399 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4786675491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000016 -0.000010 0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3110 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000164 -0.000000101 2 9 0.000000265 0.000000667 0.000000382 3 9 0.000000056 0.000000620 0.000000122 4 8 -0.000000046 0.000000003 -0.000000057 5 7 0.000000320 0.000000059 0.000000204 6 7 0.000000329 -0.000000292 0.000000600 7 7 0.000000439 -0.000000309 0.000000417 8 7 -0.000000020 0.000000040 -0.000000167 9 7 -0.000000468 -0.000001568 -0.000000672 10 6 0.000000358 -0.000000291 0.000000550 11 6 0.000000437 0.000000217 0.000000711 12 6 0.000000166 0.000000141 0.000000306 13 6 0.000000039 0.000000154 0.000000182 14 6 0.000000063 0.000000301 -0.000000036 15 6 -0.000000194 0.000000605 -0.000000220 16 6 -0.000000274 0.000000267 -0.000000115 17 6 -0.000000239 -0.000000056 -0.000000145 18 6 -0.000000223 -0.000000245 -0.000000282 19 6 -0.000000572 -0.000001063 -0.000000786 20 6 -0.000000202 -0.000000466 -0.000000276 21 6 -0.000000232 -0.000000683 -0.000000288 22 6 -0.000000122 -0.000000951 -0.000000454 23 6 -0.000000405 -0.000001019 -0.000000486 24 6 -0.000000409 -0.000000827 -0.000000443 25 6 -0.000000153 -0.000000606 -0.000000414 26 6 0.000000135 0.000000452 0.000000160 27 6 0.000000087 0.000000432 0.000000109 28 6 0.000000114 0.000000690 0.000000168 29 6 0.000000233 0.000000847 0.000000309 30 6 0.000000281 0.000000892 0.000000415 31 6 0.000000154 0.000000707 0.000000285 32 1 0.000000407 -0.000000550 0.000000520 33 1 0.000000543 0.000000239 0.000000713 34 1 -0.000000079 -0.000000033 -0.000000123 35 1 0.000000063 0.000000535 0.000000062 36 1 -0.000000157 -0.000000261 -0.000000234 37 1 -0.000000176 -0.000000634 -0.000000277 38 1 -0.000000296 -0.000001090 -0.000000465 39 1 -0.000000439 -0.000000890 -0.000000582 40 1 -0.000000326 -0.000000450 -0.000000430 41 1 -0.000000010 0.000000293 0.000000039 42 1 0.000000244 0.000001006 0.000000378 43 1 0.000000314 0.000001038 0.000000502 44 1 0.000000332 0.000000266 0.000000496 45 1 0.000000205 -0.000000051 0.000000258 46 1 -0.000000222 0.000000387 -0.000000321 47 1 -0.000000224 0.000000619 -0.000000313 48 1 -0.000000129 0.000000696 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001568 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000058 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -2.91D-11 DEPred=-3.12D-11 R= 9.33D-01 Trust test= 9.33D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-7.03702608D-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= 2.84207047D-03 Quartic linear search produced a step of -0.21008. Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 -0.00000 0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 -0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 -0.00000 0.00000 -0.00000 2.84753 R25 2.06333 0.00000 -0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 -0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 -0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 -0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 0.00000 -0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 -0.00000 0.00000 0.00000 1.91619 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 -0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 -0.00000 0.00000 0.00000 1.90825 A31 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14052 A41 2.15916 -0.00000 -0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 -0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 -0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 -0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 0.00000 2.07647 A51 2.10773 -0.00000 -0.00000 0.00000 -0.00000 2.10773 A52 2.09770 0.00000 -0.00000 0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07762 A54 2.08984 0.00000 -0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 -0.00000 0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 0.00000 -0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A62 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 -0.00000 0.00000 -0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 0.00000 2.09255 A66 2.10553 0.00000 -0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 -0.00000 -0.00000 0.00000 0.00000 2.13540 A68 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 -0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 -0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 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-0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.632469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927015 6.670890 2 9 0 -1.997755 10.815097 2.821752 3 9 0 2.359734 9.388038 -0.061920 4 8 0 1.085621 8.421228 4.461226 5 7 0 1.126782 11.192972 5.092107 6 7 0 2.133684 10.914628 5.950880 7 7 0 2.715844 12.606076 4.574914 8 7 0 -0.490486 7.381935 6.489618 9 7 0 3.766038 4.254102 11.994213 10 6 0 3.058718 11.785196 5.601512 11 6 0 1.495605 12.200616 4.282508 12 6 0 -0.102806 10.427991 5.112369 13 6 0 -0.055576 9.191723 4.175583 14 6 0 -1.349487 8.336414 4.371340 15 6 0 -1.363228 7.113831 3.443054 16 6 0 -1.475577 7.878472 5.801366 17 6 0 -2.192677 7.231311 8.033135 18 6 0 -0.873238 7.015046 7.765429 19 6 0 2.984008 4.723225 11.281815 20 6 0 0.122012 6.432877 8.683170 21 6 0 -0.114163 6.374094 10.060767 22 6 0 0.817828 5.812366 10.915235 23 6 0 2.013701 5.303880 10.399543 24 6 0 2.264854 5.364938 9.026426 25 6 0 1.323791 5.925836 8.179839 26 6 0 0.065310 9.651158 2.725978 27 6 0 1.174692 9.300933 1.960734 28 6 0 1.276523 9.742008 0.653127 29 6 0 0.310457 10.530608 0.055139 30 6 0 -0.801525 10.887489 0.807239 31 6 0 -0.900507 10.445494 2.113006 32 1 0 4.012350 11.835253 6.107997 33 1 0 0.851235 12.602844 3.514226 34 1 0 0.925569 7.985644 5.320488 35 1 0 -2.207850 8.969395 4.137416 36 1 0 -2.742835 7.006208 8.933921 37 1 0 -1.027356 6.785453 10.475277 38 1 0 0.628385 5.772764 11.981483 39 1 0 3.192747 4.971148 8.628307 40 1 0 1.513390 5.968277 7.114589 41 1 0 1.952435 8.686502 2.392883 42 1 0 0.429437 10.854619 -0.971498 43 1 0 -1.592427 11.502732 0.395403 44 1 0 -0.928558 11.082707 4.834566 45 1 0 -0.245209 10.104482 6.142785 46 1 0 -0.478106 6.499641 3.616346 47 1 0 -2.251528 6.506140 3.627327 48 1 0 -1.372656 7.422602 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650608 4.233874 4.797597 0.000000 5 N 5.476900 3.880726 5.598389 2.842933 0.000000 6 N 5.963122 5.183641 6.207684 3.087806 1.352338 7 N 7.660951 5.338464 5.655335 4.492606 2.188486 8 N 2.551573 5.245160 7.420974 2.771032 4.369507 9 N 9.342947 12.664991 13.178973 9.016400 10.136698 10 C 7.242491 5.851160 6.189459 4.063206 2.083890 11 C 6.630857 4.032001 5.247034 3.805758 1.344183 12 C 4.116105 2.997935 5.823991 2.421455 1.448272 13 C 4.044525 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875205 2.438242 3.848550 15 C 3.699057 3.806312 5.596187 2.956827 5.055583 16 C 1.735330 4.215986 7.167045 2.941138 4.273316 17 C 1.718774 6.327719 9.534455 4.992161 5.946697 18 C 2.540405 6.335998 8.794919 4.090505 5.348064 19 C 8.188605 11.554286 12.281308 7.987461 9.144364 20 C 3.985330 7.619284 9.498262 4.765175 6.046801 21 C 4.700653 8.699067 10.847711 6.081538 7.032006 22 C 6.073184 9.922665 11.647353 6.966499 7.934430 23 C 6.759170 10.192557 11.235760 6.770731 7.977274 24 C 6.291676 9.293656 9.939435 5.618946 7.123205 25 C 4.977414 7.977884 8.999256 4.484617 6.108651 26 C 5.271429 2.370688 3.620220 2.358993 3.017032 27 C 6.426982 3.619180 2.345856 2.652221 3.658908 28 C 7.589227 4.071283 1.345338 4.035161 4.672501 29 C 7.832708 3.614266 2.349193 4.946106 5.145499 30 C 6.919363 2.344028 3.605184 4.795350 4.708693 31 C 5.605982 1.357526 4.059273 3.681915 3.680172 32 H 8.027204 6.925423 6.840167 4.788858 3.125869 33 H 6.817618 3.433993 5.039779 4.293910 2.133864 34 H 4.129603 4.774444 5.744028 0.976566 3.221738 35 H 2.845340 2.276341 6.218723 3.354444 4.120134 36 H 2.454348 7.240262 10.612940 6.055110 6.874770 37 H 4.424467 8.703801 11.370064 6.580975 7.283203 38 H 6.770436 10.780649 12.692964 7.986093 8.780122 39 H 7.115403 9.736998 9.783807 5.805825 7.448759 40 H 4.918654 7.365341 7.994582 3.638721 5.615811 41 H 6.570627 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112944 43 H 7.354135 2.554271 4.505625 5.761816 5.435906 44 H 4.186261 2.294825 6.136803 3.358537 2.074345 45 H 3.532779 3.821734 6.767377 2.726187 2.042325 46 H 4.196415 4.643691 5.470449 2.617548 5.175025 47 H 3.436252 4.390952 6.571120 3.936942 5.960281 48 H 4.593227 3.475722 4.882344 3.362092 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421706 0.000000 9 N 9.140518 11.220713 7.629017 0.000000 10 C 1.317434 1.358423 5.724883 9.903752 0.000000 11 C 2.200994 1.318668 5.659998 11.303643 2.087024 12 C 2.437581 3.602458 3.365348 10.022207 3.475125 13 C 3.303474 4.415659 2.969721 10.005789 4.296301 14 C 4.612441 5.899015 2.477098 10.046992 5.730592 15 C 5.741398 6.934313 3.180427 10.373512 6.784851 16 C 4.718831 6.436027 1.300248 8.886053 5.988511 17 C 6.051447 8.058596 2.302734 7.749851 7.363953 18 C 5.247943 7.370245 1.381593 6.857719 6.549591 19 C 8.214341 10.353443 6.488914 1.157220 9.063269 20 C 5.621239 7.855834 2.467293 5.384142 6.838726 21 C 6.523836 8.771610 3.729674 4.825820 7.696243 22 C 7.239432 9.484548 4.874558 3.504900 8.302526 23 C 7.161389 9.367037 5.086922 2.591465 8.131458 24 C 6.346279 8.511959 4.253889 3.506461 7.319834 25 C 5.523788 7.717442 2.875530 4.827910 6.632483 26 C 4.034169 4.378976 4.429816 11.345651 4.667258 27 C 4.409642 4.486988 5.192896 11.526330 4.793369 28 C 5.493264 5.065071 6.538876 12.842704 5.642460 29 C 6.183154 5.524655 7.208202 13.923974 6.315788 30 C 5.922266 5.433305 6.683943 13.784515 6.220322 31 C 4.914842 4.879252 5.358008 12.559786 5.444257 32 H 2.098004 2.150684 6.344542 9.601149 1.080948 33 H 3.229866 2.145189 6.157197 12.251847 3.146155 34 H 3.230462 5.010925 1.933014 8.156670 4.366451 35 H 5.091317 6.136744 3.316960 10.938491 6.148906 36 H 6.924935 8.953025 3.344976 7.700967 8.222024 37 H 6.892926 9.094256 4.065648 5.629524 8.089932 38 H 8.066775 10.291206 5.831113 3.485881 9.097246 39 H 6.604180 8.657342 4.894088 3.488859 7.457258 40 H 5.119119 7.208067 2.530719 5.641237 6.205964 41 H 4.201992 4.550507 4.944998 10.729439 4.595766 42 H 7.129333 6.249636 8.280945 14.926801 7.140277 43 H 6.715139 6.103022 7.438730 14.689730 6.986880 44 H 3.263699 3.958502 4.077600 10.951239 4.120687 45 H 2.520377 4.181391 2.755489 9.195448 3.746159 46 H 5.635921 6.957637 3.005709 9.656286 6.662364 47 H 6.638053 7.923505 3.472895 10.549292 7.743678 48 H 6.092833 6.951973 4.187347 11.338543 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895167 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976452 2.526698 1.506845 2.481720 17 C 7.236340 4.808034 4.826088 3.916754 4.665901 18 C 6.680740 4.390955 4.277089 3.673236 4.351181 19 C 10.349735 8.951806 8.927770 8.921265 9.276833 20 C 7.383725 5.363031 5.287827 4.937676 5.488940 21 C 8.362296 6.396941 6.525172 6.143802 6.775065 22 C 9.233752 7.471600 7.589848 7.341023 7.892041 23 C 9.233174 7.660961 7.624625 7.539663 7.941808 24 C 8.356015 6.823500 6.599952 6.600224 6.884450 25 C 7.388611 5.631514 5.348153 5.240416 5.573916 26 C 3.311836 2.515272 1.525467 2.537207 2.998825 27 C 3.728509 3.582606 2.535950 3.621160 3.663568 28 C 4.389209 4.717835 3.805916 4.764109 4.653955 29 C 4.697249 5.075125 4.347948 5.118544 5.094463 30 C 4.367906 4.385601 3.844191 4.417133 4.637190 31 C 3.678116 3.103677 2.557356 3.122479 3.617060 32 H 3.130481 4.461633 5.222117 6.633788 7.634828 33 H 1.080397 2.862559 3.591023 4.876500 5.919306 34 H 4.378165 2.658181 1.930824 2.489940 3.086003 35 H 4.917053 2.740301 2.164063 1.091867 2.153751 36 H 8.159772 5.769108 5.885544 4.952576 5.662555 37 H 8.604632 6.548561 6.813269 6.306131 7.047893 38 H 10.066954 8.330096 8.549220 8.270341 8.869597 39 H 8.604154 7.280084 6.942018 7.076628 7.227368 40 H 6.845659 5.148788 4.635732 4.618392 4.802853 41 H 4.016014 3.827846 2.732284 3.865171 3.817038 42 H 5.527477 6.121988 5.430737 6.168618 6.057674 43 H 5.013239 5.061996 4.689609 5.088484 5.348192 44 H 2.725995 1.089814 2.184532 2.816715 4.228147 45 H 3.299218 1.089354 2.176919 2.735600 4.181209 46 H 6.069630 4.220292 2.781830 2.168653 1.091192 47 H 6.848161 4.712035 3.512142 2.171897 1.091935 48 H 5.883326 4.245124 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716852 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196970 4.266270 1.434245 2.792679 24 C 5.541632 4.933514 3.763056 2.452704 2.418696 25 C 4.160094 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295906 6.771166 27 C 4.878297 7.245451 6.566109 10.540948 7.384107 28 C 6.127902 8.532495 7.914710 11.877403 8.761555 29 C 6.575931 8.988852 8.556219 12.919436 9.553525 30 C 5.869398 8.216843 7.963502 12.729696 9.095427 31 C 4.530376 6.859198 6.612004 11.484811 7.766189 32 H 6.772554 7.962713 7.060485 8.854762 7.138061 33 H 5.741495 7.651099 7.229801 11.268210 8.081971 34 H 2.451170 4.201301 3.186770 7.100561 3.790042 35 H 2.120158 4.265887 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820895 2.742411 2.723920 4.581958 2.158009 38 H 6.859629 5.067070 4.644700 2.672083 3.401621 39 H 6.183638 5.870721 4.631880 2.673226 3.401334 40 H 3.782502 4.021680 2.686133 4.591149 2.147611 41 H 4.901218 7.149264 6.296225 9.786972 6.927986 42 H 7.639255 10.054216 9.631884 13.937844 10.623509 43 H 6.509482 8.771561 8.658744 13.616880 9.865587 44 H 3.391321 5.163535 5.013869 9.864999 6.126694 45 H 2.566222 3.952362 3.545703 8.111437 4.479855 46 H 2.769555 4.794071 4.199603 8.596586 5.102676 47 H 2.685487 4.465476 4.391191 9.443559 5.585751 48 H 3.436835 5.699228 5.407533 10.257524 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035577 9.075601 9.032090 7.931288 6.723571 27 C 8.708506 9.616680 9.375173 8.161159 7.077484 28 C 10.088635 10.998334 10.734665 9.499878 8.439005 29 C 10.842947 11.851621 11.714368 10.535075 9.393696 30 C 10.318478 11.425881 11.450523 10.366112 9.137297 31 C 8.964460 10.094443 10.178187 9.144776 7.885510 32 H 7.904224 8.342042 8.066647 7.309990 6.814843 33 H 9.087713 10.044234 10.101178 9.207060 8.159270 34 H 5.113549 6.002994 5.845741 4.732416 3.546446 35 H 6.797441 8.066002 8.394745 7.543184 6.170651 36 H 2.929038 4.246078 5.260285 5.270604 4.274727 37 H 1.083954 2.131940 3.383611 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271307 9.065235 8.692094 7.425247 6.442463 42 H 11.919794 12.917801 12.752301 11.552655 10.432629 43 H 11.041171 12.200674 12.309051 11.271455 10.010172 44 H 7.081487 8.234130 8.545215 7.775761 6.546545 45 H 5.411429 6.506043 6.802092 6.089260 4.906367 46 H 6.455911 7.444835 7.324664 6.170927 4.939793 47 H 6.780481 7.938254 8.093239 7.130941 5.817648 48 H 7.837402 8.942075 8.944598 7.837219 6.554287 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638036 5.628044 6.451514 7.214098 7.222859 33 H 3.154594 3.663412 4.068309 4.068401 3.605806 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036020 4.987791 5.044228 4.092299 36 H 7.308899 8.320945 9.602677 10.028797 9.212817 37 H 8.334136 9.147355 10.513025 11.153259 10.504697 38 H 10.051038 10.637755 12.021091 12.844292 12.372097 39 H 8.156032 8.202202 9.488758 10.616704 10.588976 40 H 5.909353 6.146831 7.486497 8.491039 8.327073 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735553 3.982122 4.913684 4.968188 4.034057 45 H 3.460707 4.489027 5.708187 6.127787 5.421313 46 H 3.319656 3.649661 4.729940 5.436241 5.220047 47 H 4.008904 4.725186 5.635943 5.959919 5.408477 48 H 2.672601 3.194834 3.928993 4.239614 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112262 4.160468 0.000000 34 H 4.435466 4.996787 4.958493 0.000000 35 H 2.825995 7.126516 4.790441 3.490809 0.000000 36 H 7.857973 8.771433 8.579789 5.241506 5.210257 37 H 9.129050 8.364941 9.264306 5.641473 6.806736 38 H 11.025368 9.094109 10.880905 7.025241 8.932641 39 H 9.443111 7.357965 9.480469 5.016866 8.082112 40 H 7.133597 6.455962 7.577503 2.762987 5.631864 41 H 3.363282 5.287718 4.219928 3.180649 4.520111 42 H 3.383830 7.994884 4.832797 6.932983 6.050649 43 H 2.132291 8.009858 4.112029 6.554897 4.560614 44 H 2.795302 5.157570 2.687337 3.642212 2.566846 45 H 4.096928 4.596041 3.788578 2.556633 3.026861 46 H 4.243608 7.405489 6.247132 2.661317 3.059937 47 H 4.431358 8.590072 6.841764 3.892258 2.515894 48 H 3.072644 7.889571 5.747175 3.761493 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316759 0.000000 38 H 4.708942 2.456761 0.000000 39 H 6.282197 4.950987 4.296781 0.000000 40 H 4.743703 4.291549 4.950567 2.471002 0.000000 41 H 8.225213 8.821464 10.108621 7.363610 5.465896 42 H 11.090127 12.235563 13.915622 11.593420 9.509789 43 H 9.718460 11.143423 13.114945 11.547302 9.242497 44 H 6.059221 7.091810 9.038694 8.290283 6.108929 45 H 4.860852 5.513456 7.322387 6.659466 4.598399 46 H 5.801915 6.886820 8.469249 6.397750 4.060308 47 H 5.352700 6.962114 8.866998 7.550241 5.159932 48 H 6.692478 8.111262 9.929698 8.104846 5.718839 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472554 5.967123 4.508138 0.000000 45 H 4.571879 7.185463 6.066506 1.770685 0.000000 46 H 3.490953 6.390444 6.053685 4.763555 4.408176 47 H 4.893990 6.873575 5.987126 4.914534 4.827102 48 H 3.557202 5.135112 4.549721 4.420179 4.743270 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724398 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4782435678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000007 0.000002 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453692 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000217 -0.000000086 2 9 0.000000285 0.000000704 0.000000391 3 9 0.000000108 0.000000638 0.000000102 4 8 0.000000003 0.000000061 0.000000078 5 7 0.000000129 0.000000169 0.000000339 6 7 0.000000508 -0.000000453 0.000000430 7 7 0.000000386 -0.000000110 0.000000691 8 7 -0.000000099 -0.000000095 -0.000000199 9 7 -0.000000501 -0.000001382 -0.000000742 10 6 0.000000414 -0.000000352 0.000000428 11 6 0.000000550 0.000000030 0.000000574 12 6 0.000000134 0.000000000 0.000000268 13 6 0.000000075 0.000000285 0.000000114 14 6 -0.000000021 0.000000350 -0.000000015 15 6 -0.000000190 0.000000566 -0.000000180 16 6 -0.000000204 0.000000266 -0.000000145 17 6 -0.000000231 -0.000000168 -0.000000239 18 6 -0.000000163 -0.000000197 -0.000000150 19 6 -0.000000316 -0.000001378 -0.000000515 20 6 -0.000000237 -0.000000519 -0.000000322 21 6 -0.000000236 -0.000000644 -0.000000341 22 6 -0.000000301 -0.000000980 -0.000000432 23 6 -0.000000445 -0.000000941 -0.000000561 24 6 -0.000000359 -0.000000757 -0.000000561 25 6 -0.000000287 -0.000000634 -0.000000444 26 6 0.000000141 0.000000525 0.000000196 27 6 0.000000096 0.000000416 0.000000071 28 6 0.000000045 0.000000668 0.000000235 29 6 0.000000236 0.000000880 0.000000300 30 6 0.000000296 0.000000884 0.000000386 31 6 0.000000194 0.000000685 0.000000320 32 1 0.000000407 -0.000000559 0.000000494 33 1 0.000000477 0.000000264 0.000000691 34 1 -0.000000079 -0.000000050 -0.000000151 35 1 0.000000026 0.000000516 0.000000063 36 1 -0.000000147 -0.000000212 -0.000000224 37 1 -0.000000190 -0.000000652 -0.000000276 38 1 -0.000000297 -0.000001095 -0.000000437 39 1 -0.000000384 -0.000000828 -0.000000574 40 1 -0.000000294 -0.000000374 -0.000000420 41 1 -0.000000012 0.000000301 0.000000016 42 1 0.000000249 0.000001038 0.000000390 43 1 0.000000332 0.000001065 0.000000502 44 1 0.000000283 0.000000230 0.000000453 45 1 0.000000245 -0.000000047 0.000000280 46 1 -0.000000250 0.000000391 -0.000000336 47 1 -0.000000247 0.000000597 -0.000000306 48 1 -0.000000151 0.000000681 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000059 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.35D-10 DEPred=-7.63D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-8.71525072D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 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R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.171993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976565 7.926997 6.670881 2 9 0 -1.997742 10.815111 2.821772 3 9 0 2.359728 9.388043 -0.061924 4 8 0 1.085622 8.421209 4.461220 5 7 0 1.126793 11.192964 5.092099 6 7 0 2.133722 10.914609 5.950837 7 7 0 2.715832 12.606086 4.574885 8 7 0 -0.490491 7.381929 6.489618 9 7 0 3.766038 4.254136 11.994233 10 6 0 3.058741 11.785188 5.601457 11 6 0 1.495586 12.200624 4.282508 12 6 0 -0.102790 10.427974 5.112381 13 6 0 -0.055571 9.191713 4.175585 14 6 0 -1.349486 8.336411 4.371340 15 6 0 -1.363234 7.113830 3.443050 16 6 0 -1.475580 7.878464 5.801364 17 6 0 -2.192688 7.231291 8.033127 18 6 0 -0.873246 7.015035 7.765427 19 6 0 2.984006 4.723249 11.281831 20 6 0 0.122004 6.432871 8.683172 21 6 0 -0.114181 6.374078 10.060767 22 6 0 0.817811 5.812359 10.915239 23 6 0 2.013696 5.303893 10.399554 24 6 0 2.264858 5.364960 9.026439 25 6 0 1.323794 5.925849 8.179848 26 6 0 0.065314 9.651158 2.725983 27 6 0 1.174691 9.300930 1.960733 28 6 0 1.276521 9.742015 0.653129 29 6 0 0.310459 10.530627 0.055150 30 6 0 -0.801518 10.887509 0.807256 31 6 0 -0.900500 10.445505 2.113021 32 1 0 4.012388 11.835240 6.107914 33 1 0 0.851192 12.602865 3.514253 34 1 0 0.925570 7.985623 5.320481 35 1 0 -2.207847 8.969396 4.137416 36 1 0 -2.742848 7.006183 8.933911 37 1 0 -1.027383 6.785424 10.475272 38 1 0 0.628361 5.772750 11.981485 39 1 0 3.192760 4.971186 8.628326 40 1 0 1.513400 5.968298 7.114599 41 1 0 1.952431 8.686491 2.392875 42 1 0 0.429439 10.854645 -0.971485 43 1 0 -1.592416 11.502762 0.395428 44 1 0 -0.928551 11.082688 4.834598 45 1 0 -0.245172 10.104457 6.142796 46 1 0 -0.478114 6.499636 3.616341 47 1 0 -2.251536 6.506143 3.627322 48 1 0 -1.372660 7.422604 2.396451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650614 4.233874 4.797598 0.000000 5 N 5.476918 3.880705 5.598377 2.842944 0.000000 6 N 5.963164 5.183622 6.207638 3.087802 1.352338 7 N 7.660970 5.338425 5.655317 4.492628 2.188487 8 N 2.551573 5.245154 7.420980 2.771034 4.369514 9 N 9.342948 12.664974 13.178984 9.016396 10.136685 10 C 7.242529 5.851129 6.189410 4.063212 2.083890 11 C 6.630864 4.031965 5.247041 3.805784 1.344183 12 C 4.116114 2.997933 5.823991 2.421454 1.448273 13 C 4.044529 2.870584 4.881464 1.406267 2.498597 14 C 2.846558 2.994219 5.875204 2.438241 3.848551 15 C 3.699050 3.806320 5.596189 2.956823 5.055584 16 C 1.735330 4.215983 7.167047 2.941141 4.273325 17 C 1.718774 6.327715 9.534459 4.992167 5.946717 18 C 2.540405 6.335992 8.794925 4.090509 5.348077 19 C 8.188606 11.554271 12.281319 7.987459 9.144355 20 C 3.985331 7.619275 9.498271 4.765178 6.046808 21 C 4.700652 8.699058 10.847722 6.081545 7.032022 22 C 6.073184 9.922654 11.647366 6.966504 7.934440 23 C 6.759170 10.192543 11.235770 6.770730 7.977270 24 C 6.291678 9.293642 9.939443 5.618939 7.123191 25 C 4.977415 7.977873 8.999263 4.484611 6.108641 26 C 5.271430 2.370688 3.620220 2.358994 3.017020 27 C 6.426983 3.619180 2.345856 2.652222 3.658899 28 C 7.589227 4.071283 1.345338 4.035162 4.672486 29 C 7.832707 3.614266 2.349193 4.946107 5.145478 30 C 6.919361 2.344028 3.605184 4.795351 4.708669 31 C 5.605981 1.357526 4.059273 3.681915 3.680152 32 H 8.027252 6.925392 6.840100 4.788860 3.125870 33 H 6.817607 3.433951 5.039822 4.293944 2.133864 34 H 4.129610 4.774442 5.744029 0.976566 3.221751 35 H 2.845342 2.276340 6.218719 3.354444 4.120133 36 H 2.454348 7.240259 10.612943 6.055116 6.874792 37 H 4.424465 8.703794 11.370076 6.580987 7.283229 38 H 6.770435 10.780638 12.692977 7.986101 8.780136 39 H 7.115405 9.736983 9.783813 5.805812 7.448734 40 H 4.918656 7.365329 7.994586 3.638706 5.615791 41 H 6.570630 4.507643 2.585363 2.258270 3.774904 42 H 8.864409 4.503506 2.589255 5.988862 6.112922 43 H 7.354133 2.554271 4.505625 5.761816 5.435880 44 H 4.186249 2.294827 6.136817 3.358538 2.074345 45 H 3.532806 3.821745 6.767371 2.726176 2.042326 46 H 4.196408 4.643698 5.470454 2.617543 5.175028 47 H 3.436241 4.390960 6.571121 3.936939 5.960283 48 H 4.593221 3.475734 4.882343 3.362088 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433577 6.421724 0.000000 9 N 9.140513 11.220728 7.629017 0.000000 10 C 1.317434 1.358423 5.724907 9.903766 0.000000 11 C 2.200994 1.318667 5.660006 11.303642 2.087023 12 C 2.437583 3.602458 3.365336 10.022175 3.475126 13 C 3.303467 4.415661 2.969718 10.005779 4.296296 14 C 4.612446 5.899015 2.477098 10.046992 5.730595 15 C 5.741395 6.934314 3.180430 10.373524 6.784848 16 C 4.718854 6.436039 1.300248 8.886053 5.988532 17 C 6.051494 8.058624 2.302734 7.749853 7.364000 18 C 5.247978 7.370271 1.381593 6.857719 6.549629 19 C 8.214342 10.353462 6.488914 1.157220 9.063289 20 C 5.621267 7.855861 2.467294 5.384143 6.838763 21 C 6.523880 8.771648 3.729675 4.825820 7.696297 22 C 7.239466 9.484583 4.874559 3.504900 8.302574 23 C 7.161399 9.367060 5.086922 2.591465 8.131484 24 C 6.346269 8.511969 4.253889 3.506461 7.319841 25 C 5.523785 7.717455 2.875530 4.827910 6.632495 26 C 4.034142 4.378960 4.429816 11.345645 4.667230 27 C 4.409607 4.486978 5.192899 11.526332 4.793334 28 C 5.493221 5.065046 6.538879 12.842708 5.642412 29 C 6.183110 5.524613 7.208203 13.923974 6.315734 30 C 5.922228 5.433257 6.683941 13.784508 6.220272 31 C 4.914814 4.879215 5.358005 12.559776 5.444219 32 H 2.098004 2.150684 6.344572 9.601176 1.080948 33 H 3.229866 2.145188 6.157198 12.251843 3.146155 34 H 3.230470 5.010951 1.933017 8.156666 4.366469 35 H 5.091323 6.136734 3.316960 10.938489 6.148906 36 H 6.924988 8.953056 3.344975 7.700969 8.222078 37 H 6.892987 9.094303 4.065649 5.629524 8.090001 38 H 8.066818 10.291247 5.831114 3.485881 9.097303 39 H 6.604149 8.657341 4.894087 3.488859 7.457246 40 H 5.119095 7.208067 2.530718 5.641237 6.205956 41 H 4.201960 4.550514 4.945003 10.729446 4.595742 42 H 7.129286 6.249588 8.280947 14.926803 7.140217 43 H 6.715102 6.102965 7.438727 14.689720 6.986828 44 H 3.263703 3.958500 4.077574 10.951194 4.120689 45 H 2.520383 4.181392 2.755472 9.195399 3.746163 46 H 5.635916 6.957646 3.005715 9.656302 6.662363 47 H 6.638056 7.923505 3.472899 10.549310 7.743679 48 H 6.092822 6.951966 4.187350 11.338555 6.995821 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386897 1.551824 0.000000 14 C 4.799425 2.545198 1.563355 0.000000 15 C 5.895169 3.919048 2.562067 1.535127 0.000000 16 C 5.460387 2.976449 2.526699 1.506845 2.481719 17 C 7.236351 4.808036 4.826090 3.916754 4.665897 18 C 6.680751 4.390946 4.277089 3.673236 4.351183 19 C 10.349737 8.951777 8.927762 8.921265 9.276845 20 C 7.383736 5.363015 5.287824 4.937676 5.488945 21 C 8.362312 6.396931 6.525172 6.143803 6.775068 22 C 9.233766 7.471584 7.589846 7.341024 7.892046 23 C 9.233179 7.660935 7.624618 7.539663 7.941818 24 C 8.356014 6.823468 6.599941 6.600224 6.884463 25 C 7.388612 5.631485 5.348143 5.240417 5.573927 26 C 3.311832 2.515272 1.525466 2.537207 2.998827 27 C 3.728518 3.582607 2.535950 3.621159 3.663568 28 C 4.389207 4.717834 3.805916 4.764108 4.653957 29 C 4.697230 5.075125 4.347948 5.118544 5.094469 30 C 4.367875 4.385600 3.844190 4.417133 4.637197 31 C 3.678090 3.103677 2.557356 3.122479 3.617066 32 H 3.130480 4.461634 5.222110 6.633792 7.634824 33 H 1.080397 2.862559 3.591036 4.876497 5.919313 34 H 4.378189 2.658177 1.930824 2.489940 3.086000 35 H 4.917042 2.740305 2.164064 1.091867 2.153751 36 H 8.159785 5.769111 5.885547 4.952576 5.662550 37 H 8.604655 6.548561 6.813274 6.306132 7.047893 38 H 10.066971 8.330084 8.549220 8.270342 8.869601 39 H 8.604145 7.280045 6.942003 7.076629 7.227385 40 H 6.845652 5.148753 4.635718 4.618392 4.802867 41 H 4.016037 3.827846 2.732284 3.865170 3.817036 42 H 5.527456 6.121988 5.430737 6.168618 6.057680 43 H 5.013198 5.061995 4.689608 5.088484 5.348201 44 H 2.725991 1.089814 2.184531 2.816706 4.228142 45 H 3.299216 1.089354 2.176918 2.735609 4.181214 46 H 6.069641 4.220290 2.781830 2.168653 1.091192 47 H 6.848162 4.712035 3.512142 2.171897 1.091935 48 H 5.883326 4.245126 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606248 5.700506 0.000000 20 C 3.598171 2.533344 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716853 1.398931 22 C 5.973287 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196971 4.266270 1.434246 2.792679 24 C 5.541633 4.933515 3.763056 2.452704 2.418696 25 C 4.160095 3.753844 2.486977 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295901 6.771166 27 C 4.878298 7.245454 6.566113 10.540951 7.384111 28 C 6.127903 8.532497 7.914714 11.877408 8.761560 29 C 6.575931 8.988852 8.556220 12.919436 9.553527 30 C 5.869397 8.216842 7.963501 12.729690 9.095425 31 C 4.530374 6.859196 6.612002 11.484802 7.766186 32 H 6.772581 7.962773 7.060535 8.854795 7.138112 33 H 5.741490 7.651093 7.229801 11.268208 8.081972 34 H 2.451174 4.201308 3.186776 7.100558 3.790046 35 H 2.120158 4.265888 4.331645 9.799376 5.703163 36 H 3.489941 1.079241 2.204732 6.597073 2.932393 37 H 4.820896 2.742409 2.723920 4.581958 2.158009 38 H 6.859629 5.067070 4.644701 2.672084 3.401621 39 H 6.183639 5.870723 4.631880 2.673226 3.401334 40 H 3.782503 4.021683 2.686133 4.591149 2.147611 41 H 4.901221 7.149269 6.296231 9.786979 6.927994 42 H 7.639256 10.054216 9.631885 13.937847 10.623512 43 H 6.509480 8.771558 8.658740 13.616872 9.865583 44 H 3.391301 5.163514 5.013843 9.864957 6.126662 45 H 2.566228 3.952373 3.545693 8.111391 4.479830 46 H 2.769555 4.794067 4.199605 8.596602 5.102684 47 H 2.685486 4.465470 4.391192 9.443576 5.585757 48 H 3.436835 5.699225 5.407535 10.257535 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035579 9.075601 9.032087 7.931282 6.723566 27 C 8.708513 9.616687 9.375177 8.161160 7.077485 28 C 10.088642 10.998341 10.734671 9.499881 8.439008 29 C 10.842951 11.851624 11.714369 10.535075 9.393696 30 C 10.318476 11.425878 11.450519 10.366107 9.137293 31 C 8.964457 10.094438 10.178180 9.144768 7.885504 32 H 7.904297 8.342110 8.066688 7.310005 6.814863 33 H 9.087716 10.044237 10.101178 9.207058 8.159269 34 H 5.113557 6.002999 5.845740 4.732408 3.546439 35 H 6.797441 8.066001 8.394743 7.543182 6.170650 36 H 2.929036 4.246077 5.260286 5.270606 4.274729 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271318 9.065246 8.692102 7.425251 6.442467 42 H 11.919798 12.917805 12.752303 11.552657 10.432631 43 H 11.041166 12.200668 12.309044 11.271447 10.010166 44 H 7.081458 8.234096 8.545176 7.775719 6.546506 45 H 5.411412 6.506016 6.802050 6.089210 4.906322 46 H 6.455915 7.444843 7.324677 6.170944 4.939807 47 H 6.780483 7.938260 8.093253 7.130960 5.817664 48 H 7.837405 8.942081 8.944607 7.837230 6.554298 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638003 5.627999 6.451453 7.214031 7.222802 33 H 3.154608 3.663448 4.068341 4.068409 3.605791 34 H 3.200854 3.616629 4.999225 5.880401 5.636752 35 H 2.761196 4.036016 4.987786 5.044224 4.092296 36 H 7.308900 8.320948 9.602679 10.028797 9.212815 37 H 8.334140 9.147364 10.513034 11.153264 10.504696 38 H 10.051039 10.637764 12.021099 12.844295 12.372094 39 H 8.156023 8.202200 9.488759 10.616703 10.588969 40 H 5.909345 6.146828 7.486497 8.491038 8.327068 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407050 3.867186 3.376009 2.163740 1.083355 44 H 2.735562 3.982134 4.913698 4.968202 4.034069 45 H 3.460707 4.489023 5.708183 6.127788 5.421317 46 H 3.319660 3.649664 4.729946 5.436250 5.220055 47 H 4.008906 4.725186 5.635945 5.959924 5.408484 48 H 2.672604 3.194833 3.928994 4.239621 3.854519 31 32 33 34 35 31 C 0.000000 32 H 6.482824 0.000000 33 H 3.112246 4.160467 0.000000 34 H 4.435466 4.996804 4.958520 0.000000 35 H 2.825992 7.126518 4.790423 3.490810 0.000000 36 H 7.857972 8.771503 8.579782 5.241513 5.210258 37 H 9.129049 8.365031 9.264311 5.641486 6.806735 38 H 11.025364 9.094189 10.880908 7.025248 8.932639 39 H 9.443101 7.357955 9.480465 5.016853 8.082111 40 H 7.133588 6.455956 7.577499 2.762970 5.631864 41 H 3.363282 5.287680 4.219977 3.180651 4.520108 42 H 3.383830 7.994810 4.832804 6.932984 6.050645 43 H 2.132291 8.009798 4.111996 6.554897 4.560611 44 H 2.795312 5.157572 2.687329 3.642205 2.566839 45 H 4.096933 4.596047 3.788575 2.556618 3.026881 46 H 4.243615 7.405486 6.247150 2.661312 3.059937 47 H 4.431364 8.590074 6.841764 3.892256 2.515894 48 H 3.072654 7.889554 5.747183 3.761490 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316754 0.000000 38 H 4.708940 2.456761 0.000000 39 H 6.282200 4.950987 4.296781 0.000000 40 H 4.743706 4.291549 4.950567 2.471002 0.000000 41 H 8.225219 8.821478 10.108635 7.363610 5.465894 42 H 11.090127 12.235568 13.915627 11.593421 9.509790 43 H 9.718456 11.143419 13.114939 11.547294 9.242491 44 H 6.059202 7.091787 9.038663 8.290237 6.108888 45 H 4.860865 5.513454 7.322366 6.659407 4.598347 46 H 5.801910 6.886821 8.469256 6.397771 4.060327 47 H 5.352692 6.962110 8.867002 7.550265 5.159954 48 H 6.692473 8.111261 9.929702 8.104861 5.718852 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967138 4.508149 0.000000 45 H 4.571870 7.185463 6.066512 1.770685 0.000000 46 H 3.490953 6.390454 6.053695 4.763550 4.408172 47 H 4.893988 6.873581 5.987135 4.914526 4.827109 48 H 3.557197 5.135120 4.549734 4.420182 4.743277 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724398 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4785379832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000009 -0.000007 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3115 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2849 2394. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000170 -0.000000071 2 9 0.000000193 0.000000727 0.000000407 3 9 -0.000000037 0.000000656 0.000000204 4 8 -0.000000054 0.000000134 -0.000000144 5 7 0.000000535 -0.000000407 0.000000759 6 7 -0.000000069 -0.000000097 0.000000074 7 7 0.000000786 -0.000000227 0.000000663 8 7 -0.000000069 -0.000000014 -0.000000110 9 7 -0.000000423 -0.000001563 -0.000000640 10 6 0.000000393 -0.000000202 0.000000629 11 6 0.000000222 -0.000000004 0.000000539 12 6 0.000000409 0.000000449 0.000000332 13 6 0.000000051 0.000000089 0.000000106 14 6 -0.000000060 0.000000438 -0.000000065 15 6 -0.000000155 0.000000448 -0.000000287 16 6 0.000000015 0.000000079 0.000000048 17 6 -0.000000029 -0.000000104 -0.000000118 18 6 -0.000000219 -0.000000216 -0.000000390 19 6 -0.000000593 -0.000001116 -0.000000786 20 6 -0.000000208 -0.000000477 -0.000000379 21 6 -0.000000202 -0.000000650 -0.000000319 22 6 -0.000000361 -0.000000867 -0.000000417 23 6 -0.000000207 -0.000001079 -0.000000503 24 6 -0.000000309 -0.000000874 -0.000000471 25 6 -0.000000412 -0.000000510 -0.000000412 26 6 0.000000177 0.000000459 0.000000190 27 6 -0.000000010 0.000000512 0.000000210 28 6 0.000000305 0.000000641 0.000000009 29 6 0.000000175 0.000000841 0.000000405 30 6 0.000000176 0.000000911 0.000000386 31 6 0.000000274 0.000000666 0.000000254 32 1 0.000000388 -0.000000549 0.000000542 33 1 0.000000443 0.000000264 0.000000567 34 1 -0.000000096 -0.000000056 0.000000019 35 1 0.000000085 0.000000499 0.000000096 36 1 -0.000000206 -0.000000179 -0.000000251 37 1 -0.000000170 -0.000000645 -0.000000280 38 1 -0.000000296 -0.000001085 -0.000000459 39 1 -0.000000445 -0.000000877 -0.000000601 40 1 -0.000000298 -0.000000445 -0.000000416 41 1 0.000000024 0.000000282 0.000000026 42 1 0.000000249 0.000001010 0.000000343 43 1 0.000000340 0.000001027 0.000000474 44 1 0.000000306 0.000000242 0.000000428 45 1 0.000000185 -0.000000070 0.000000191 46 1 -0.000000261 0.000000408 -0.000000305 47 1 -0.000000265 0.000000621 -0.000000306 48 1 -0.000000158 0.000000740 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001563 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000075 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.18D-11 DEPred=-2.17D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.22161099D-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= 2.84207047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 -0.00000 0.00000 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0.01270 D29 -3.14147 -0.00000 0.00000 -0.00001 -0.00001 -3.14148 D30 0.91734 -0.00000 0.00000 -0.00002 -0.00002 0.91732 D31 3.03353 -0.00000 0.00000 -0.00002 -0.00002 3.03351 D32 -1.13129 -0.00000 0.00000 -0.00002 -0.00002 -1.13132 D33 3.04473 -0.00000 0.00000 -0.00002 -0.00002 3.04471 D34 -1.12227 0.00000 0.00000 -0.00002 -0.00002 -1.12229 D35 0.99609 -0.00000 0.00000 -0.00002 -0.00002 0.99607 D36 -1.14794 -0.00000 0.00000 -0.00002 -0.00002 -1.14796 D37 0.96824 -0.00000 0.00000 -0.00002 -0.00002 0.96823 D38 3.08661 -0.00000 0.00000 -0.00002 -0.00002 3.08659 D39 -1.05074 -0.00000 0.00000 -0.00001 -0.00001 -1.05074 D40 1.07911 -0.00000 0.00000 -0.00001 -0.00001 1.07910 D41 -3.13881 -0.00000 0.00000 -0.00001 -0.00001 -3.13882 D42 3.12133 -0.00000 0.00000 -0.00001 -0.00001 3.12133 D43 -1.03200 -0.00000 0.00000 -0.00001 -0.00001 -1.03201 D44 1.03326 -0.00000 0.00000 -0.00001 -0.00001 1.03325 D45 1.01148 -0.00000 0.00000 -0.00001 -0.00001 1.01147 D46 3.14132 -0.00000 0.00000 -0.00001 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-3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 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 0.000028 0.000004 NO Predicted change in Energy=-2.973514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927008 6.670888 2 9 0 -1.997753 10.815099 2.821752 3 9 0 2.359733 9.388031 -0.061920 4 8 0 1.085622 8.421233 4.461230 5 7 0 1.126781 11.192978 5.092107 6 7 0 2.133682 10.914640 5.950883 7 7 0 2.715842 12.606082 4.574909 8 7 0 -0.490484 7.381939 6.489620 9 7 0 3.766035 4.254094 11.994212 10 6 0 3.058715 11.785207 5.601513 11 6 0 1.495604 12.200618 4.282503 12 6 0 -0.102806 10.427995 5.112370 13 6 0 -0.055575 9.191726 4.175584 14 6 0 -1.349485 8.336417 4.371342 15 6 0 -1.363226 7.113834 3.443055 16 6 0 -1.475576 7.878473 5.801367 17 6 0 -2.192678 7.231304 8.033133 18 6 0 -0.873237 7.015045 7.765429 19 6 0 2.984006 4.723219 11.281814 20 6 0 0.122013 6.432875 8.683170 21 6 0 -0.114159 6.374100 10.060768 22 6 0 0.817830 5.812370 10.915236 23 6 0 2.013700 5.303876 10.399543 24 6 0 2.264850 5.364927 9.026425 25 6 0 1.323788 5.925826 8.179838 26 6 0 0.065311 9.651160 2.725979 27 6 0 1.174692 9.300932 1.960735 28 6 0 1.276522 9.742004 0.653127 29 6 0 0.310456 10.530603 0.055138 30 6 0 -0.801524 10.887487 0.807238 31 6 0 -0.900506 10.445495 2.113007 32 1 0 4.012346 11.835269 6.108000 33 1 0 0.851236 12.602842 3.514217 34 1 0 0.925570 7.985648 5.320491 35 1 0 -2.207849 8.969398 4.137417 36 1 0 -2.742836 7.006195 8.933918 37 1 0 -1.027349 6.785466 10.475278 38 1 0 0.628390 5.772773 11.981484 39 1 0 3.192740 4.971130 8.628305 40 1 0 1.513384 5.968261 7.114587 41 1 0 1.952435 8.686501 2.392885 42 1 0 0.429436 10.854611 -0.971500 43 1 0 -1.592426 11.502730 0.395401 44 1 0 -0.928560 11.082710 4.834569 45 1 0 -0.245206 10.104486 6.142786 46 1 0 -0.478102 6.499646 3.616346 47 1 0 -2.251525 6.506142 3.627329 48 1 0 -1.372656 7.422606 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910701 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476906 3.880724 5.598392 2.842933 0.000000 6 N 5.963129 5.183640 6.207691 3.087810 1.352337 7 N 7.660959 5.338461 5.655338 4.492605 2.188486 8 N 2.551573 5.245160 7.420972 2.771031 4.369509 9 N 9.342946 12.664994 13.178973 9.016401 10.136707 10 C 7.242499 5.851158 6.189467 4.063209 2.083890 11 C 6.630864 4.031997 5.247034 3.805756 1.344183 12 C 4.116111 2.997934 5.823994 2.421454 1.448272 13 C 4.044527 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875202 2.438242 3.848550 15 C 3.699054 3.806312 5.596182 2.956828 5.055583 16 C 1.735330 4.215987 7.167042 2.941138 4.273319 17 C 1.718774 6.327723 9.534453 4.992161 5.946705 18 C 2.540405 6.336000 8.794916 4.090505 5.348070 19 C 8.188604 11.554289 12.281307 7.987462 9.144372 20 C 3.985330 7.619286 9.498260 4.765175 6.046807 21 C 4.700653 8.699067 10.847707 6.081534 7.032006 22 C 6.073184 9.922665 11.647350 6.966496 7.934432 23 C 6.759169 10.192559 11.235758 6.770731 7.977282 24 C 6.291675 9.293661 9.939436 5.618949 7.123218 25 C 4.977413 7.977889 8.999257 4.484621 6.108664 26 C 5.271430 2.370688 3.620220 2.358993 3.017031 27 C 6.426982 3.619180 2.345856 2.652221 3.658910 28 C 7.589227 4.071283 1.345338 4.035161 4.672503 29 C 7.832709 3.614266 2.349193 4.946106 5.145500 30 C 6.919364 2.344028 3.605184 4.795350 4.708693 31 C 5.605984 1.357526 4.059273 3.681915 3.680171 32 H 8.027211 6.925422 6.840177 4.788863 3.125869 33 H 6.817624 3.433988 5.039774 4.293905 2.133864 34 H 4.129602 4.774443 5.744028 0.976566 3.221740 35 H 2.845341 2.276341 6.218721 3.354444 4.120133 36 H 2.454348 7.240267 10.612938 6.055111 6.874780 37 H 4.424468 8.703797 11.370057 6.580969 7.283198 38 H 6.770436 10.780648 12.692959 7.986090 8.780121 39 H 7.115402 9.737005 9.783810 5.805831 7.448777 40 H 4.918652 7.365348 7.994584 3.638730 5.615830 41 H 6.570626 4.507643 2.585363 2.258270 3.774907 42 H 8.864410 4.503506 2.589255 5.988862 6.112946 43 H 7.354138 2.554271 4.505625 5.761816 5.435906 44 H 4.186266 2.294826 6.136808 3.358537 2.074346 45 H 3.532787 3.821735 6.767377 2.726184 2.042325 46 H 4.196412 4.643690 5.470440 2.617548 5.175025 47 H 3.436246 4.390953 6.571114 3.936942 5.960282 48 H 4.593224 3.475721 4.882339 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433561 6.421707 0.000000 9 N 9.140530 11.220725 7.629017 0.000000 10 C 1.317434 1.358422 5.724886 9.903766 0.000000 11 C 2.200994 1.318668 5.659998 11.303653 2.087024 12 C 2.437581 3.602458 3.365349 10.022212 3.475125 13 C 3.303477 4.415659 2.969720 10.005791 4.296303 14 C 4.612443 5.899014 2.477098 10.046992 5.730594 15 C 5.741402 6.934312 3.180427 10.373511 6.784853 16 C 4.718835 6.436029 1.300248 8.886053 5.988514 17 C 6.051456 8.058606 2.302734 7.749850 7.363962 18 C 5.247950 7.370251 1.381593 6.857718 6.549598 19 C 8.214352 10.353455 6.488914 1.157220 9.063283 20 C 5.621247 7.855841 2.467293 5.384142 6.838735 21 C 6.523837 8.771611 3.729673 4.825820 7.696244 22 C 7.239435 9.484551 4.874557 3.504900 8.302529 23 C 7.161400 9.367047 5.086922 2.591465 8.131470 24 C 6.346297 8.511975 4.253890 3.506461 7.319853 25 C 5.523806 7.717457 2.875532 4.827910 6.632502 26 C 4.034171 4.378975 4.429816 11.345652 4.667260 27 C 4.409648 4.486989 5.192894 11.526331 4.793374 28 C 5.493270 5.065072 6.538874 12.842704 5.642465 29 C 6.183157 5.524656 7.208200 13.923975 6.315792 30 C 5.922267 5.433303 6.683942 13.784516 6.220323 31 C 4.914843 4.879250 5.358007 12.559788 5.444257 32 H 2.098004 2.150684 6.344546 9.601165 1.080948 33 H 3.229865 2.145189 6.157196 12.251856 3.146155 34 H 3.230468 5.010926 1.933012 8.156672 4.366455 35 H 5.091317 6.136743 3.316960 10.938492 6.148907 36 H 6.924945 8.953037 3.344976 7.700965 8.222036 37 H 6.892920 9.094251 4.065645 5.629524 8.089927 38 H 8.066775 10.291206 5.831112 3.485881 9.097246 39 H 6.604204 8.657363 4.894090 3.488859 7.457284 40 H 5.119144 7.208088 2.530722 5.641237 6.205989 41 H 4.201999 4.550509 4.944995 10.729439 4.595773 42 H 7.129336 6.249637 8.280943 14.926802 7.140281 43 H 6.715139 6.103020 7.438729 14.689732 6.986881 44 H 3.263698 3.958504 4.077599 10.951242 4.120687 45 H 2.520374 4.181391 2.755489 9.195452 3.746157 46 H 5.635925 6.957635 3.005711 9.656285 6.662366 47 H 6.638056 7.923504 3.472894 10.549288 7.743680 48 H 6.092837 6.951971 4.187348 11.338543 6.995837 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386889 1.551824 0.000000 14 C 4.799424 2.545198 1.563355 0.000000 15 C 5.895164 3.919048 2.562067 1.535127 0.000000 16 C 5.460384 2.976454 2.526698 1.506845 2.481720 17 C 7.236348 4.808041 4.826090 3.916754 4.665898 18 C 6.680745 4.390958 4.277090 3.673236 4.351180 19 C 10.349744 8.951811 8.927772 8.921265 9.276832 20 C 7.383731 5.363034 5.287828 4.937675 5.488939 21 C 8.362296 6.396940 6.525170 6.143801 6.775065 22 C 9.233755 7.471600 7.589847 7.341023 7.892040 23 C 9.233182 7.660965 7.624627 7.539663 7.941807 24 C 8.356028 6.823509 6.599956 6.600225 6.884449 25 C 7.388623 5.631523 5.348158 5.240418 5.573914 26 C 3.311833 2.515273 1.525467 2.537207 2.998823 27 C 3.728507 3.582608 2.535950 3.621158 3.663564 28 C 4.389208 4.717836 3.805916 4.764107 4.653950 29 C 4.697247 5.075126 4.347947 5.118542 5.094459 30 C 4.367903 4.385602 3.844191 4.417132 4.637186 31 C 3.678113 3.103678 2.557356 3.122479 3.617058 32 H 3.130481 4.461633 5.222119 6.633790 7.634832 33 H 1.080397 2.862559 3.591020 4.876496 5.919300 34 H 4.378165 2.658181 1.930824 2.489939 3.086003 35 H 4.917052 2.740301 2.164063 1.091867 2.153751 36 H 8.159783 5.769116 5.885546 4.952576 5.662551 37 H 8.604628 6.548555 6.813264 6.306128 7.047893 38 H 10.066954 8.330094 8.549217 8.270340 8.869597 39 H 8.604171 7.280096 6.942025 7.076631 7.227367 40 H 6.845676 5.148802 4.635741 4.618395 4.802850 41 H 4.016013 3.827847 2.732284 3.865169 3.817034 42 H 5.527476 6.121990 5.430737 6.168616 6.057669 43 H 5.013236 5.061997 4.689609 5.088483 5.348190 44 H 2.725998 1.089814 2.184532 2.816715 4.228147 45 H 3.299218 1.089354 2.176918 2.735601 4.181210 46 H 6.069626 4.220292 2.781829 2.168653 1.091192 47 H 6.848159 4.712035 3.512142 2.171897 1.091935 48 H 5.883323 4.245124 2.833688 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295907 6.771167 27 C 4.878296 7.245451 6.566108 10.540948 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988852 8.556218 12.919436 9.553524 30 C 5.869398 8.216845 7.963503 12.729697 9.095427 31 C 4.530376 6.859200 6.612005 11.484812 7.766190 32 H 6.772558 7.962722 7.060492 8.854778 7.138070 33 H 5.741495 7.651106 7.229805 11.268218 8.081976 34 H 2.451169 4.201300 3.186769 7.100562 3.790042 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742413 2.723919 4.581958 2.158009 38 H 6.859628 5.067071 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021678 2.686133 4.591149 2.147611 41 H 4.901216 7.149263 6.296223 9.786972 6.927984 42 H 7.639254 10.054216 9.631883 13.937845 10.623508 43 H 6.509482 8.771563 8.658744 13.616882 9.865588 44 H 3.391321 5.163539 5.013871 9.865002 6.126695 45 H 2.566225 3.952371 3.545707 8.111440 4.479858 46 H 2.769555 4.794069 4.199602 8.596586 5.102676 47 H 2.685485 4.465471 4.391188 9.443556 5.585748 48 H 3.436835 5.699225 5.407532 10.257524 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035575 9.075600 9.032091 7.931291 6.723574 27 C 8.708503 9.616678 9.375173 8.161161 7.077486 28 C 10.088632 10.998332 10.734665 9.499880 8.439006 29 C 10.842945 11.851619 11.714368 10.535077 9.393698 30 C 10.318476 11.425880 11.450524 10.366116 9.137300 31 C 8.964458 10.094442 10.178189 9.144780 7.885514 32 H 7.904225 8.342047 8.066661 7.310011 6.814864 33 H 9.087714 10.044237 10.101185 9.207071 8.159281 34 H 5.113545 6.002992 5.845741 4.732420 3.546450 35 H 6.797440 8.066002 8.394745 7.543185 6.170652 36 H 2.929041 4.246079 5.260284 5.270601 4.274724 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271303 9.065231 8.692093 7.425248 6.442465 42 H 11.919791 12.917799 12.752301 11.552657 10.432630 43 H 11.041170 12.200674 12.309053 11.271458 10.010175 44 H 7.081484 8.234128 8.545218 7.775768 6.546552 45 H 5.411427 6.506042 6.802095 6.089268 4.906376 46 H 6.455911 7.444836 7.324664 6.170926 4.939791 47 H 6.780480 7.938252 8.093235 7.130936 5.817642 48 H 7.837402 8.942075 8.944598 7.837218 6.554287 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638039 5.628050 6.451522 7.214102 7.222861 33 H 3.154587 3.663406 4.068304 4.068395 3.605800 34 H 3.200854 3.616628 4.999225 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092299 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334131 9.147349 10.513020 11.153254 10.504692 38 H 10.051035 10.637752 12.021088 12.844289 12.372095 39 H 8.156037 8.202207 9.488762 10.616708 10.588981 40 H 5.909360 6.146836 7.486501 8.491043 8.327078 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735556 3.982126 4.913689 4.968193 4.034061 45 H 3.460707 4.489027 5.708188 6.127788 5.421314 46 H 3.319653 3.649655 4.729933 5.436234 5.220042 47 H 4.008903 4.725183 5.635939 5.959915 5.408475 48 H 2.672600 3.194831 3.928988 4.239609 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.482866 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996792 4.958491 0.000000 35 H 2.825995 7.126516 4.790438 3.490808 0.000000 36 H 7.857976 8.771445 8.579800 5.241505 5.210258 37 H 9.129046 8.364935 9.264303 5.641467 6.806733 38 H 11.025366 9.094109 10.880906 7.025237 8.932639 39 H 9.443117 7.357995 9.480483 5.016873 8.082115 40 H 7.133603 6.455990 7.577517 2.762997 5.631867 41 H 3.363282 5.287726 4.219923 3.180649 4.520109 42 H 3.383830 7.994890 4.832792 6.932983 6.050648 43 H 2.132291 8.009859 4.112024 6.554897 4.560614 44 H 2.795305 5.157569 2.687341 3.642212 2.566845 45 H 4.096929 4.596038 3.788580 2.556630 3.026862 46 H 4.243605 7.405494 6.247125 2.661317 3.059937 47 H 4.431358 8.590076 6.841759 3.892257 2.515895 48 H 3.072642 7.889576 5.747167 3.761495 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708944 2.456762 0.000000 39 H 6.282193 4.950987 4.296781 0.000000 40 H 4.743699 4.291549 4.950567 2.471002 0.000000 41 H 8.225212 8.821458 10.108617 7.363614 5.465900 42 H 11.090127 12.235558 13.915619 11.593423 9.509793 43 H 9.718463 11.143419 13.114943 11.547307 9.242502 44 H 6.059227 7.091802 9.038690 8.290293 6.108940 45 H 4.860862 5.513450 7.322384 6.659476 4.598412 46 H 5.801912 6.886821 8.469250 6.397748 4.060305 47 H 5.352693 6.962114 8.866997 7.550235 5.159924 48 H 6.692474 8.111261 9.929698 8.104846 5.718838 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472557 5.967128 4.508142 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490946 6.390437 6.053680 4.763555 4.408176 47 H 4.893986 6.873571 5.987124 4.914534 4.827103 48 H 3.557201 5.135107 4.549717 4.420179 4.743271 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302370 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779033895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000006 0.000008 -0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3242 383. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000206 -0.000000073 2 9 0.000000385 0.000000683 0.000000342 3 9 0.000000176 0.000000628 0.000000047 4 8 0.000000073 0.000000006 0.000000082 5 7 0.000000130 0.000000426 0.000000036 6 7 0.000000768 -0.000000628 0.000000707 7 7 0.000000028 -0.000000134 0.000000674 8 7 -0.000000197 -0.000000074 -0.000000282 9 7 -0.000000421 -0.000001447 -0.000000656 10 6 0.000000385 -0.000000481 0.000000329 11 6 0.000000714 0.000000258 0.000000600 12 6 0.000000037 -0.000000303 0.000000290 13 6 0.000000046 0.000000447 0.000000110 14 6 -0.000000038 0.000000363 0.000000062 15 6 -0.000000195 0.000000604 -0.000000142 16 6 -0.000000101 0.000000209 -0.000000218 17 6 -0.000000289 -0.000000123 -0.000000277 18 6 -0.000000138 -0.000000221 -0.000000096 19 6 -0.000000693 -0.000001137 -0.000000864 20 6 -0.000000282 -0.000000504 -0.000000257 21 6 -0.000000260 -0.000000741 -0.000000309 22 6 -0.000000046 -0.000001105 -0.000000546 23 6 -0.000000326 -0.000001012 -0.000000428 24 6 -0.000000413 -0.000000758 -0.000000299 25 6 -0.000000119 -0.000000621 -0.000000436 26 6 0.000000081 0.000000495 0.000000155 27 6 0.000000211 0.000000399 -0.000000017 28 6 -0.000000070 0.000000657 0.000000409 29 6 0.000000233 0.000000905 0.000000249 30 6 0.000000362 0.000000856 0.000000376 31 6 0.000000041 0.000000767 0.000000404 32 1 0.000000420 -0.000000580 0.000000466 33 1 0.000000518 0.000000240 0.000000796 34 1 -0.000000049 -0.000000063 -0.000000149 35 1 0.000000011 0.000000541 0.000000067 36 1 -0.000000118 -0.000000193 -0.000000205 37 1 -0.000000213 -0.000000652 -0.000000272 38 1 -0.000000325 -0.000001089 -0.000000466 39 1 -0.000000416 -0.000000786 -0.000000590 40 1 -0.000000292 -0.000000343 -0.000000451 41 1 -0.000000024 0.000000312 0.000000003 42 1 0.000000242 0.000001038 0.000000403 43 1 0.000000334 0.000001072 0.000000510 44 1 0.000000287 0.000000275 0.000000371 45 1 0.000000193 -0.000000029 0.000000368 46 1 -0.000000244 0.000000375 -0.000000332 47 1 -0.000000248 0.000000594 -0.000000313 48 1 -0.000000145 0.000000669 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000119 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 1.36D-11 DEPred=-2.97D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.18649123D-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= 2.84207048D-03 Quartic linear search produced a step of -0.57003. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 -0.00000 0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 -0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R12 2.49192 -0.00000 -0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 -0.00000 0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 0.00000 2.95431 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 0.00000 -0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 -0.00000 0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 -0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 -0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 -0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 -0.00000 0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 -0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 0.00000 2.14568 A14 2.20820 0.00000 -0.00000 0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 -0.00000 0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 -0.00000 -0.00000 0.00000 -0.00000 1.92459 A23 1.86892 -0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 -0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 -0.00000 0.00000 1.88248 A30 1.90825 0.00000 -0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 0.00000 0.00000 -0.00000 0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 0.00000 1.93338 A36 1.89635 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 -0.00000 0.00000 -0.00000 1.89503 A38 1.88841 -0.00000 -0.00000 0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 -0.00000 0.00000 -0.00000 1.98314 A40 2.14052 -0.00000 -0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 0.00000 0.00000 -0.00000 0.00000 2.11000 A44 2.24470 -0.00000 -0.00000 0.00000 -0.00000 2.24470 A45 1.99023 -0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 -0.00000 0.00000 2.20667 A48 2.11279 -0.00000 -0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 -0.00000 0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 -0.00000 0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 0.00000 -0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 0.00000 2.10553 A67 2.13540 0.00000 -0.00000 0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 -0.00000 -0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 0.00000 0.00000 -0.00000 0.00000 2.10119 A72 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 -0.00000 0.00000 -0.00000 2.07445 A74 2.13997 0.00000 0.00000 -0.00000 0.00000 2.13997 A75 2.06186 -0.00000 -0.00000 0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 -0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 -0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 -0.00000 0.00000 2.12292 A80 2.08115 -0.00000 -0.00000 0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 -0.00000 0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 -0.00000 0.00000 -0.00000 -3.11388 D5 1.25574 0.00000 -0.00000 -0.00000 -0.00000 1.25574 D6 -0.85315 -0.00000 -0.00000 -0.00000 -0.00000 -0.85315 D7 -2.95111 0.00000 -0.00000 -0.00000 -0.00000 -2.95112 D8 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -3.14128 D120 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 -0.00000 0.00000 -0.00000 3.13840 D122 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.826688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.926999 6.670883 2 9 0 -1.997747 10.815108 2.821764 3 9 0 2.359726 9.388034 -0.061925 4 8 0 1.085622 8.421220 4.461223 5 7 0 1.126789 11.192969 5.092104 6 7 0 2.133705 10.914620 5.950858 7 7 0 2.715839 12.606083 4.574899 8 7 0 -0.490487 7.381935 6.489619 9 7 0 3.766034 4.254117 11.994226 10 6 0 3.058731 11.785193 5.601484 11 6 0 1.495596 12.200622 4.282508 12 6 0 -0.102797 10.427984 5.112376 13 6 0 -0.055573 9.191720 4.175584 14 6 0 -1.349485 8.336414 4.371341 15 6 0 -1.363230 7.113833 3.443051 16 6 0 -1.475578 7.878468 5.801365 17 6 0 -2.192683 7.231294 8.033128 18 6 0 -0.873241 7.015039 7.765427 19 6 0 2.984005 4.723236 11.281825 20 6 0 0.122009 6.432874 8.683171 21 6 0 -0.114172 6.374087 10.060767 22 6 0 0.817818 5.812363 10.915238 23 6 0 2.013698 5.303886 10.399550 24 6 0 2.264856 5.364949 9.026435 25 6 0 1.323793 5.925842 8.179844 26 6 0 0.065312 9.651160 2.725981 27 6 0 1.174690 9.300930 1.960732 28 6 0 1.276519 9.742008 0.653126 29 6 0 0.310455 10.530615 0.055143 30 6 0 -0.801522 10.887499 0.807247 31 6 0 -0.900503 10.445502 2.113014 32 1 0 4.012371 11.835248 6.107955 33 1 0 0.851214 12.602857 3.514241 34 1 0 0.925571 7.985636 5.320485 35 1 0 -2.207848 8.969398 4.137417 36 1 0 -2.742843 7.006184 8.933912 37 1 0 -1.027370 6.785439 10.475273 38 1 0 0.628371 5.772757 11.981484 39 1 0 3.192754 4.971167 8.628319 40 1 0 1.513397 5.968287 7.114595 41 1 0 1.952431 8.686494 2.392877 42 1 0 0.429434 10.854627 -0.971494 43 1 0 -1.592422 11.502748 0.395416 44 1 0 -0.928554 11.082699 4.834584 45 1 0 -0.245188 10.104470 6.142791 46 1 0 -0.478108 6.499642 3.616341 47 1 0 -2.251531 6.506143 3.627324 48 1 0 -1.372659 7.422606 2.396452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650612 4.233874 4.797598 0.000000 5 N 5.476915 3.880715 5.598387 2.842938 0.000000 6 N 5.963149 5.183631 6.207665 3.087803 1.352338 7 N 7.660967 5.338443 5.655334 4.492617 2.188486 8 N 2.551573 5.245157 7.420976 2.771033 4.369509 9 N 9.342947 12.664984 13.178982 9.016401 10.136695 10 C 7.242516 5.851143 6.189441 4.063208 2.083890 11 C 6.630866 4.031981 5.247044 3.805771 1.344183 12 C 4.116115 2.997933 5.823994 2.421454 1.448273 13 C 4.044529 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994220 5.875202 2.438241 3.848551 15 C 3.699051 3.806317 5.596182 2.956825 5.055584 16 C 1.735330 4.215986 7.167044 2.941140 4.273322 17 C 1.718774 6.327720 9.534456 4.992165 5.946712 18 C 2.540405 6.335996 8.794921 4.090508 5.348072 19 C 8.188605 11.554280 12.281316 7.987462 9.144361 20 C 3.985330 7.619280 9.498266 4.765178 6.046805 21 C 4.700652 8.699063 10.847716 6.081542 7.032015 22 C 6.073184 9.922660 11.647361 6.966502 7.934436 23 C 6.759170 10.192551 11.235767 6.770732 7.977274 24 C 6.291676 9.293651 9.939441 5.618945 7.123200 25 C 4.977414 7.977880 8.999261 4.484616 6.108648 26 C 5.271431 2.370688 3.620220 2.358994 3.017026 27 C 6.426982 3.619180 2.345856 2.652222 3.658907 28 C 7.589226 4.071283 1.345338 4.035161 4.672497 29 C 7.832707 3.614266 2.349193 4.946107 5.145492 30 C 6.919363 2.344028 3.605184 4.795351 4.708682 31 C 5.605983 1.357526 4.059273 3.681915 3.680162 32 H 8.027234 6.925406 6.840139 4.788858 3.125870 33 H 6.817618 3.433970 5.039808 4.293927 2.133864 34 H 4.129607 4.774443 5.744029 0.976566 3.221744 35 H 2.845341 2.276342 6.218719 3.354444 4.120133 36 H 2.454348 7.240264 10.612940 6.055115 6.874788 37 H 4.424466 8.703796 11.370069 6.580981 7.283216 38 H 6.770435 10.780644 12.692972 7.986098 8.780130 39 H 7.115404 9.736993 9.783813 5.805821 7.448749 40 H 4.918655 7.365338 7.994585 3.638716 5.615803 41 H 6.570627 4.507643 2.585363 2.258270 3.774907 42 H 8.864408 4.503506 2.589255 5.988862 6.112937 43 H 7.354136 2.554271 4.505625 5.761816 5.435894 44 H 4.186261 2.294826 6.136813 3.358537 2.074345 45 H 3.532799 3.821739 6.767375 2.726180 2.042326 46 H 4.196408 4.643695 5.470444 2.617546 5.175026 47 H 3.436240 4.390958 6.571115 3.936941 5.960282 48 H 4.593221 3.475729 4.882338 3.362091 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421713 0.000000 9 N 9.140519 11.220724 7.629017 0.000000 10 C 1.317434 1.358423 5.724894 9.903763 0.000000 11 C 2.200994 1.318668 5.660001 11.303646 2.087024 12 C 2.437582 3.602458 3.365341 10.022193 3.475126 13 C 3.303471 4.415660 2.969719 10.005786 4.296299 14 C 4.612443 5.899015 2.477098 10.046993 5.730593 15 C 5.741396 6.934314 3.180430 10.373520 6.784849 16 C 4.718844 6.436034 1.300248 8.886053 5.988523 17 C 6.051476 8.058616 2.302734 7.749851 7.363982 18 C 5.247963 7.370260 1.381593 6.857718 6.549612 19 C 8.214344 10.353455 6.488914 1.157220 9.063282 20 C 5.621254 7.855849 2.467294 5.384142 6.838746 21 C 6.523860 8.771630 3.729674 4.825820 7.696271 22 C 7.239451 9.484567 4.874558 3.504900 8.302552 23 C 7.161396 9.367051 5.086923 2.591465 8.131474 24 C 6.346276 8.511966 4.253890 3.506461 7.319840 25 C 5.523788 7.717450 2.875531 4.827910 6.632491 26 C 4.034156 4.378969 4.429816 11.345650 4.667245 27 C 4.409627 4.486987 5.192897 11.526334 4.793355 28 C 5.493246 5.065064 6.538877 12.842709 5.642440 29 C 6.183134 5.524639 7.208202 13.923977 6.315765 30 C 5.922248 5.433283 6.683942 13.784514 6.220299 31 C 4.914828 4.879234 5.358006 12.559783 5.444238 32 H 2.098004 2.150684 6.344556 9.601167 1.080948 33 H 3.229866 2.145189 6.157196 12.251848 3.146155 34 H 3.230465 5.010937 1.933015 8.156671 4.366459 35 H 5.091320 6.136739 3.316960 10.938491 6.148906 36 H 6.924969 8.953048 3.344976 7.700966 8.222059 37 H 6.892957 9.094280 4.065647 5.629523 8.089968 38 H 8.066799 10.291228 5.831113 3.485880 9.097277 39 H 6.604166 8.657344 4.894089 3.488859 7.457254 40 H 5.119109 7.208069 2.530720 5.641237 6.205962 41 H 4.201979 4.550515 4.944999 10.729446 4.595758 42 H 7.129312 6.249618 8.280945 14.926805 7.140252 43 H 6.715121 6.102995 7.438728 14.689727 6.986855 44 H 3.263701 3.958502 4.077585 10.951217 4.120688 45 H 2.520380 4.181391 2.755478 9.195424 3.746161 46 H 5.635918 6.957641 3.005715 9.656297 6.662363 47 H 6.638054 7.923505 3.472898 10.549301 7.743678 48 H 6.092827 6.951970 4.187350 11.338552 6.995828 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386894 1.551824 0.000000 14 C 4.799425 2.545198 1.563355 0.000000 15 C 5.895168 3.919048 2.562067 1.535127 0.000000 16 C 5.460386 2.976452 2.526699 1.506845 2.481720 17 C 7.236350 4.808040 4.826091 3.916754 4.665897 18 C 6.680747 4.390952 4.277089 3.673236 4.351182 19 C 10.349738 8.951793 8.927768 8.921266 9.276841 20 C 7.383732 5.363024 5.287826 4.937676 5.488943 21 C 8.362305 6.396936 6.525172 6.143802 6.775067 22 C 9.233760 7.471593 7.589848 7.341024 7.892044 23 C 9.233179 7.660949 7.624623 7.539664 7.941815 24 C 8.356017 6.823486 6.599948 6.600225 6.884459 25 C 7.388613 5.631501 5.348150 5.240418 5.573924 26 C 3.311835 2.515273 1.525467 2.537207 2.998825 27 C 3.728517 3.582608 2.535950 3.621158 3.663565 28 C 4.389213 4.717836 3.805916 4.764107 4.653952 29 C 4.697244 5.075126 4.347948 5.118543 5.094462 30 C 4.367893 4.385602 3.844191 4.417133 4.637191 31 C 3.678103 3.103677 2.557356 3.122479 3.617062 32 H 3.130481 4.461634 5.222113 6.633790 7.634825 33 H 1.080397 2.862559 3.591030 4.876498 5.919309 34 H 4.378177 2.658179 1.930824 2.489940 3.086002 35 H 4.917048 2.740303 2.164063 1.091867 2.153751 36 H 8.159786 5.769116 5.885547 4.952576 5.662549 37 H 8.604644 6.548560 6.813271 6.306130 7.047893 38 H 10.066964 8.330090 8.549220 8.270341 8.869600 39 H 8.604152 7.280066 6.942013 7.076630 7.227379 40 H 6.845658 5.148773 4.635728 4.618394 4.802863 41 H 4.016030 3.827848 2.732284 3.865168 3.817033 42 H 5.527472 6.121990 5.430737 6.168617 6.057673 43 H 5.013220 5.061997 4.689608 5.088484 5.348195 44 H 2.725994 1.089814 2.184532 2.816711 4.228145 45 H 3.299217 1.089354 2.176918 2.735604 4.181211 46 H 6.069635 4.220291 2.781829 2.168653 1.091192 47 H 6.848162 4.712035 3.512142 2.171897 1.091935 48 H 5.883326 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295905 6.771167 27 C 4.878297 7.245453 6.566110 10.540952 7.384110 28 C 6.127902 8.532495 7.914711 11.877408 8.761557 29 C 6.575930 8.988852 8.556219 12.919439 9.553526 30 C 5.869398 8.216843 7.963502 12.729695 9.095426 31 C 4.530376 6.859199 6.612004 11.484808 7.766188 32 H 6.772568 7.962749 7.060512 8.854782 7.138088 33 H 5.741494 7.651101 7.229802 11.268211 8.081972 34 H 2.451172 4.201306 3.186773 7.100561 3.790045 35 H 2.120158 4.265888 4.331645 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820894 2.742410 2.723919 4.581958 2.158009 38 H 6.859628 5.067069 4.644700 2.672083 3.401621 39 H 6.183639 5.870721 4.631880 2.673226 3.401334 40 H 3.782504 4.021681 2.686133 4.591149 2.147611 41 H 4.901218 7.149266 6.296227 9.786978 6.927990 42 H 7.639254 10.054216 9.631884 13.937848 10.623510 43 H 6.509481 8.771561 8.658742 13.616878 9.865586 44 H 3.391312 5.163529 5.013857 9.864978 6.126678 45 H 2.566226 3.952373 3.545699 8.111414 4.479842 46 H 2.769555 4.794068 4.199605 8.596597 5.102682 47 H 2.685485 4.465469 4.391191 9.443568 5.585754 48 H 3.436835 5.699224 5.407534 10.257532 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035578 9.075602 9.032090 7.931287 6.723570 27 C 8.708510 9.616685 9.375177 8.161162 7.077486 28 C 10.088639 10.998339 10.734670 9.499882 8.439007 29 C 10.842949 11.851623 11.714370 10.535077 9.393697 30 C 10.318477 11.425880 11.450523 10.366112 9.137297 31 C 8.964458 10.094441 10.178185 9.144774 7.885509 32 H 7.904262 8.342078 8.066670 7.309999 6.814855 33 H 9.087715 10.044236 10.101180 9.207061 8.159272 34 H 5.113553 6.002998 5.845742 4.732414 3.546444 35 H 6.797440 8.066001 8.394744 7.543184 6.170651 36 H 2.929037 4.246077 5.260284 5.270604 4.274726 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271313 9.065241 8.692100 7.425251 6.442466 42 H 11.919796 12.917804 12.752304 11.552658 10.432631 43 H 11.041169 12.200672 12.309049 11.271453 10.010171 44 H 7.081472 8.234113 8.545196 7.775741 6.546526 45 H 5.411420 6.506029 6.802071 6.089235 4.906345 46 H 6.455915 7.444842 7.324674 6.170939 4.939803 47 H 6.780481 7.938256 8.093246 7.130951 5.817657 48 H 7.837404 8.942079 8.944605 7.837228 6.554295 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638020 5.628024 6.451488 7.214068 7.222832 33 H 3.154602 3.663434 4.068331 4.068410 3.605801 34 H 3.200854 3.616628 4.999225 5.880401 5.636753 35 H 2.761197 4.036017 4.987787 5.044225 4.092297 36 H 7.308901 8.320947 9.602677 10.028797 9.212817 37 H 8.334137 9.147359 10.513029 11.153261 10.504696 38 H 10.051039 10.637761 12.021096 12.844294 12.372096 39 H 8.156030 8.202204 9.488761 10.616706 10.588975 40 H 5.909352 6.146831 7.486499 8.491040 8.327072 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913694 4.968198 4.034065 45 H 3.460707 4.489025 5.708186 6.127789 5.421316 46 H 3.319656 3.649658 4.729937 5.436240 5.220048 47 H 4.008904 4.725183 5.635939 5.959918 5.408479 48 H 2.672602 3.194830 3.928989 4.239613 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.482845 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996794 4.958506 0.000000 35 H 2.825994 7.126516 4.790432 3.490809 0.000000 36 H 7.857975 8.771476 8.579792 5.241511 5.210258 37 H 9.129049 8.364988 9.264308 5.641479 6.806734 38 H 11.025367 9.094152 10.880908 7.025245 8.932639 39 H 9.443109 7.357962 9.480470 5.016862 8.082113 40 H 7.133595 6.455960 7.577504 2.762981 5.631866 41 H 3.363282 5.287703 4.219957 3.180650 4.520108 42 H 3.383830 7.994851 4.832807 6.932984 6.050646 43 H 2.132291 8.009829 4.112015 6.554897 4.560612 44 H 2.795309 5.157571 2.687333 3.642208 2.566842 45 H 4.096931 4.596043 3.788577 2.556623 3.026871 46 H 4.243610 7.405487 6.247141 2.661316 3.059937 47 H 4.431361 8.590073 6.841764 3.892257 2.515895 48 H 3.072648 7.889563 5.747179 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316759 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282197 4.950987 4.296781 0.000000 40 H 4.743703 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821471 10.108629 7.363613 5.465896 42 H 11.090127 12.235565 13.915625 11.593423 9.509791 43 H 9.718460 11.143420 13.114942 11.547301 9.242496 44 H 6.059217 7.091797 9.038677 8.290261 6.108910 45 H 4.860865 5.513454 7.322376 6.659437 4.598373 46 H 5.801910 6.886822 8.469255 6.397764 4.060321 47 H 5.352690 6.962110 8.866999 7.550254 5.159944 48 H 6.692473 8.111261 9.929701 8.104858 5.718849 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967134 4.508146 0.000000 45 H 4.571875 7.185464 6.066510 1.770685 0.000000 46 H 3.490947 6.390443 6.053687 4.763553 4.408173 47 H 4.893985 6.873574 5.987129 4.914531 4.827105 48 H 3.557197 5.135111 4.549725 4.420181 4.743273 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302373 0.0724398 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781632386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000002 -0.000005 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2782 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3247 489. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000232 -0.000000083 2 9 0.000000252 0.000000703 0.000000374 3 9 0.000000080 0.000000663 0.000000138 4 8 -0.000000072 0.000000044 0.000000001 5 7 0.000000469 -0.000000051 0.000000459 6 7 0.000000081 -0.000000150 0.000000342 7 7 0.000000562 -0.000000070 0.000000475 8 7 -0.000000193 -0.000000125 -0.000000148 9 7 -0.000000498 -0.000001465 -0.000000743 10 6 0.000000349 -0.000000438 0.000000676 11 6 0.000000336 -0.000000129 0.000000581 12 6 0.000000341 0.000000157 0.000000361 13 6 0.000000100 0.000000263 0.000000104 14 6 -0.000000053 0.000000375 -0.000000065 15 6 -0.000000183 0.000000522 -0.000000220 16 6 -0.000000003 0.000000157 -0.000000087 17 6 -0.000000118 -0.000000098 -0.000000158 18 6 -0.000000111 -0.000000208 -0.000000300 19 6 -0.000000329 -0.000001310 -0.000000516 20 6 -0.000000242 -0.000000504 -0.000000333 21 6 -0.000000236 -0.000000657 -0.000000365 22 6 -0.000000358 -0.000000885 -0.000000414 23 6 -0.000000370 -0.000001000 -0.000000556 24 6 -0.000000376 -0.000000837 -0.000000594 25 6 -0.000000346 -0.000000552 -0.000000435 26 6 0.000000141 0.000000468 0.000000178 27 6 0.000000044 0.000000490 0.000000157 28 6 0.000000149 0.000000641 0.000000187 29 6 0.000000195 0.000000883 0.000000315 30 6 0.000000228 0.000000869 0.000000398 31 6 0.000000256 0.000000649 0.000000327 32 1 0.000000422 -0.000000499 0.000000549 33 1 0.000000525 0.000000220 0.000000617 34 1 -0.000000060 -0.000000023 -0.000000114 35 1 0.000000041 0.000000521 0.000000078 36 1 -0.000000164 -0.000000176 -0.000000217 37 1 -0.000000156 -0.000000609 -0.000000268 38 1 -0.000000277 -0.000001059 -0.000000425 39 1 -0.000000412 -0.000000888 -0.000000592 40 1 -0.000000310 -0.000000428 -0.000000407 41 1 0.000000010 0.000000321 0.000000018 42 1 0.000000245 0.000001021 0.000000366 43 1 0.000000324 0.000001037 0.000000481 44 1 0.000000291 0.000000234 0.000000402 45 1 0.000000186 -0.000000007 0.000000239 46 1 -0.000000257 0.000000398 -0.000000319 47 1 -0.000000253 0.000000606 -0.000000311 48 1 -0.000000152 0.000000696 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000087 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -1.27D-11 DEPred=-4.83D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.76402885D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84753 -0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.186265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927021 6.670895 2 9 0 -1.997762 10.815088 2.821739 3 9 0 2.359745 9.388038 -0.061911 4 8 0 1.085621 8.421243 4.461235 5 7 0 1.126773 11.192983 5.092109 6 7 0 2.133658 10.914657 5.950907 7 7 0 2.715846 12.606076 4.574917 8 7 0 -0.490484 7.381939 6.489620 9 7 0 3.766039 4.254077 11.994198 10 6 0 3.058698 11.785217 5.601540 11 6 0 1.495612 12.200608 4.282495 12 6 0 -0.102816 10.428004 5.112365 13 6 0 -0.055579 9.191731 4.175584 14 6 0 -1.349487 8.336418 4.371343 15 6 0 -1.363223 7.113832 3.443058 16 6 0 -1.475576 7.878477 5.801369 17 6 0 -2.192673 7.231315 8.033139 18 6 0 -0.873234 7.015050 7.765431 19 6 0 2.984010 4.723205 11.281803 20 6 0 0.122015 6.432876 8.683169 21 6 0 -0.114146 6.374114 10.060769 22 6 0 0.817844 5.812379 10.915233 23 6 0 2.013703 5.303866 10.399534 24 6 0 2.264843 5.364905 9.026414 25 6 0 1.323780 5.925809 8.179831 26 6 0 0.065310 9.651160 2.725978 27 6 0 1.174696 9.300936 1.960739 28 6 0 1.276529 9.742006 0.653130 29 6 0 0.310461 10.530598 0.055136 30 6 0 -0.801525 10.887476 0.807230 31 6 0 -0.900510 10.445488 2.112999 32 1 0 4.012320 11.835285 6.108044 33 1 0 0.851258 12.602821 3.514191 34 1 0 0.925566 7.985657 5.320496 35 1 0 -2.207852 8.969395 4.137416 36 1 0 -2.742830 7.006210 8.933926 37 1 0 -1.027328 6.785495 10.475283 38 1 0 0.628412 5.772793 11.981484 39 1 0 3.192725 4.971094 8.628290 40 1 0 1.513368 5.968234 7.114578 41 1 0 1.952441 8.686511 2.392894 42 1 0 0.429443 10.854604 -0.971503 43 1 0 -1.592429 11.502714 0.395389 44 1 0 -0.928566 11.082718 4.834553 45 1 0 -0.245227 10.104500 6.142781 46 1 0 -0.478097 6.499648 3.616350 47 1 0 -2.251520 6.506138 3.627335 48 1 0 -1.372655 7.422602 2.396458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714433 5.416620 0.000000 4 O 4.650605 4.233874 4.797597 0.000000 5 N 5.476895 3.880735 5.598390 2.842928 0.000000 6 N 5.963106 5.183650 6.207710 3.087817 1.352337 7 N 7.660947 5.338480 5.655329 4.492592 2.188486 8 N 2.551573 5.245164 7.420970 2.771029 4.369509 9 N 9.342946 12.665001 13.178960 9.016398 10.136714 10 C 7.242478 5.851173 6.189482 4.063207 2.083890 11 C 6.630859 4.032014 5.247013 3.805739 1.344183 12 C 4.116104 2.997936 5.823990 2.421454 1.448272 13 C 4.044523 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994217 5.875206 2.438242 3.848549 15 C 3.699060 3.806306 5.596187 2.956830 5.055583 16 C 1.735330 4.215988 7.167044 2.941136 4.273315 17 C 1.718774 6.327725 9.534453 4.992157 5.946696 18 C 2.540405 6.336003 8.794914 4.090501 5.348065 19 C 8.188604 11.554296 12.281295 7.987459 9.144378 20 C 3.985330 7.619291 9.498255 4.765172 6.046806 21 C 4.700654 8.699070 10.847697 6.081526 7.031996 22 C 6.073185 9.922670 11.647338 6.966489 7.934425 23 C 6.759169 10.192565 11.235748 6.770729 7.977286 24 C 6.291674 9.293669 9.939430 5.618953 7.123233 25 C 4.977411 7.977897 8.999253 4.484625 6.108679 26 C 5.271430 2.370688 3.620220 2.358993 3.017035 27 C 6.426982 3.619180 2.345856 2.652221 3.658910 28 C 7.589229 4.071283 1.345338 4.035161 4.672504 29 C 7.832711 3.614266 2.349193 4.946106 5.145505 30 C 6.919366 2.344028 3.605184 4.795350 4.708701 31 C 5.605984 1.357526 4.059273 3.681914 3.680180 32 H 8.027186 6.925438 6.840203 4.788866 3.125869 33 H 6.817627 3.434005 5.039729 4.293881 2.133864 34 H 4.129597 4.774443 5.744027 0.976566 3.221736 35 H 2.845341 2.276340 6.218726 3.354444 4.120134 36 H 2.454348 7.240269 10.612938 6.055106 6.874769 37 H 4.424470 8.703798 11.370046 6.580957 7.283176 38 H 6.770438 10.780651 12.692945 7.986079 8.780108 39 H 7.115400 9.737014 9.783805 5.805838 7.448800 40 H 4.918649 7.365357 7.994586 3.638742 5.615855 41 H 6.570626 4.507643 2.585363 2.258269 3.774903 42 H 8.864413 4.503506 2.589255 5.988861 6.112950 43 H 7.354140 2.554271 4.505625 5.761816 5.435915 44 H 4.186268 2.294826 6.136798 3.358537 2.074347 45 H 3.532772 3.821732 6.767377 2.726189 2.042324 46 H 4.196419 4.643684 5.470443 2.617550 5.175023 47 H 3.436255 4.390948 6.571122 3.936944 5.960281 48 H 4.593228 3.475713 4.882348 3.362099 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433557 6.421701 0.000000 9 N 9.140534 11.220718 7.629016 0.000000 10 C 1.317434 1.358423 5.724879 9.903761 0.000000 11 C 2.200994 1.318668 5.659996 11.303653 2.087024 12 C 2.437580 3.602458 3.365357 10.022227 3.475125 13 C 3.303483 4.415655 2.969722 10.005793 4.296306 14 C 4.612443 5.899012 2.477097 10.046991 5.730593 15 C 5.741406 6.934309 3.180423 10.373501 6.784856 16 C 4.718826 6.436023 1.300248 8.886053 5.988505 17 C 6.051432 8.058592 2.302734 7.749851 7.363939 18 C 5.247936 7.370241 1.381593 6.857718 6.549581 19 C 8.214354 10.353448 6.488913 1.157220 9.063276 20 C 5.621238 7.855832 2.467293 5.384142 6.838721 21 C 6.523812 8.771589 3.729672 4.825820 7.696214 22 C 7.239415 9.484531 4.874556 3.504900 8.302503 23 C 7.161399 9.367040 5.086922 2.591465 8.131462 24 C 6.346314 8.511979 4.253890 3.506461 7.319862 25 C 5.523822 7.717462 2.875532 4.827910 6.632510 26 C 4.034186 4.378977 4.429816 11.345651 4.667273 27 C 4.409665 4.486983 5.192893 11.526324 4.793386 28 C 5.493289 5.065071 6.538873 12.842696 5.642482 29 C 6.183176 5.524663 7.208200 13.923970 6.315812 30 C 5.922285 5.433318 6.683943 13.784516 6.220344 31 C 4.914858 4.879263 5.358009 12.559790 5.444274 32 H 2.098004 2.150684 6.344536 9.601155 1.080948 33 H 3.229865 2.145189 6.157195 12.251856 3.146155 34 H 3.230471 5.010914 1.933009 8.156670 4.366451 35 H 5.091316 6.136746 3.316961 10.938492 6.148908 36 H 6.924918 8.953021 3.344976 7.700966 8.222009 37 H 6.892879 9.094220 4.065643 5.629524 8.089883 38 H 8.066745 10.291179 5.831110 3.485881 9.097209 39 H 6.604236 8.657378 4.894090 3.488859 7.457309 40 H 5.119178 7.208104 2.530723 5.641237 6.206015 41 H 4.202015 4.550494 4.944993 10.729429 4.595780 42 H 7.129356 6.249645 8.280943 14.926796 7.140303 43 H 6.715156 6.103039 7.438731 14.689734 6.986902 44 H 3.263695 3.958506 4.077613 10.951264 4.120686 45 H 2.520369 4.181391 2.755501 9.195476 3.746154 46 H 5.635931 6.957627 3.005706 9.656273 6.662367 47 H 6.638058 7.923501 3.472888 10.549274 7.743680 48 H 6.092847 6.951972 4.187344 11.338533 6.995845 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386882 1.551825 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895158 3.919049 2.562067 1.535127 0.000000 16 C 5.460381 2.976455 2.526698 1.506845 2.481720 17 C 7.236343 4.808039 4.826088 3.916754 4.665900 18 C 6.680741 4.390963 4.277090 3.673236 4.351178 19 C 10.349744 8.951825 8.927774 8.921264 9.276823 20 C 7.383728 5.363044 5.287829 4.937675 5.488934 21 C 8.362285 6.396941 6.525166 6.143800 6.775063 22 C 9.233746 7.471605 7.589845 7.341021 7.892036 23 C 9.233182 7.660979 7.624629 7.539662 7.941799 24 C 8.356036 6.823530 6.599962 6.600224 6.884437 25 C 7.388631 5.631543 5.348165 5.240417 5.573904 26 C 3.311827 2.515273 1.525467 2.537207 2.998823 27 C 3.728490 3.582606 2.535950 3.621161 3.663568 28 C 4.389193 4.717834 3.805916 4.764109 4.653954 29 C 4.697242 5.075125 4.347948 5.118544 5.094460 30 C 4.367909 4.385601 3.844191 4.417133 4.637185 31 C 3.678119 3.103678 2.557357 3.122478 3.617055 32 H 3.130481 4.461632 5.222124 6.633790 7.634837 33 H 1.080397 2.862559 3.591007 4.876493 5.919289 34 H 4.378152 2.658185 1.930824 2.489938 3.086002 35 H 4.917055 2.740299 2.164063 1.091867 2.153751 36 H 8.159778 5.769113 5.885544 4.952577 5.662554 37 H 8.604610 6.548548 6.813257 6.306126 7.047894 38 H 10.066940 8.330094 8.549213 8.270338 8.869594 39 H 8.604185 7.280122 6.942034 7.076630 7.227352 40 H 6.845692 5.148830 4.635753 4.618394 4.802835 41 H 4.015988 3.827845 2.732284 3.865171 3.817040 42 H 5.527471 6.121988 5.430737 6.168618 6.057671 43 H 5.013247 5.061997 4.689609 5.088483 5.348187 44 H 2.726002 1.089814 2.184532 2.816719 4.228149 45 H 3.299220 1.089354 2.176919 2.735598 4.181209 46 H 6.069615 4.220293 2.781829 2.168653 1.091192 47 H 6.848155 4.712035 3.512142 2.171897 1.091935 48 H 5.883318 4.245124 2.833689 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027599 2.501118 3.716852 1.398931 22 C 5.973286 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763055 2.452704 2.418696 25 C 4.160095 3.753839 2.486975 3.718178 1.398108 26 C 3.869724 6.254606 5.764202 10.295906 6.771166 27 C 4.878296 7.245450 6.566106 10.540942 7.384103 28 C 6.127902 8.532494 7.914707 11.877396 8.761550 29 C 6.575931 8.988853 8.556218 12.919432 9.553523 30 C 5.869399 8.216847 7.963504 12.729697 9.095428 31 C 4.530377 6.859201 6.612007 11.484814 7.766192 32 H 6.772546 7.962692 7.060471 8.854766 7.138051 33 H 5.741495 7.651109 7.229806 11.268219 8.081977 34 H 2.451165 4.201295 3.186765 7.100560 3.790039 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489942 1.079241 2.204732 6.597070 2.932393 37 H 4.820893 2.742417 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644701 2.672083 3.401621 39 H 6.183639 5.870717 4.631879 2.673226 3.401334 40 H 3.782503 4.021675 2.686132 4.591149 2.147611 41 H 4.901216 7.149261 6.296219 9.786962 6.927979 42 H 7.639255 10.054217 9.631882 13.937839 10.623506 43 H 6.509483 8.771566 8.658747 13.616884 9.865591 44 H 3.391330 5.163548 5.013884 9.865023 6.126712 45 H 2.566223 3.952365 3.545714 8.111464 4.479873 46 H 2.769556 4.794072 4.199600 8.596574 5.102670 47 H 2.685485 4.465474 4.391185 9.443543 5.585740 48 H 3.436835 5.699227 5.407531 10.257515 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075596 9.032091 7.931294 6.723578 27 C 8.708495 9.616670 9.375168 8.161160 7.077486 28 C 10.088625 10.998323 10.734659 9.499877 8.439005 29 C 10.842940 11.851613 11.714365 10.535076 9.393698 30 C 10.318475 11.425879 11.450525 10.366118 9.137303 31 C 8.964458 10.094442 10.178191 9.144785 7.885519 32 H 7.904186 8.342011 8.066647 7.310020 6.814870 33 H 9.087710 10.044234 10.101186 9.207076 8.159286 34 H 5.113537 6.002985 5.845740 4.732424 3.546455 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929044 4.246082 5.260284 5.270600 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271292 9.065220 8.692084 7.425245 6.442463 42 H 11.919787 12.917793 12.752296 11.552655 10.432630 43 H 11.041170 12.200674 12.309055 11.271462 10.010179 44 H 7.081495 8.234142 8.545238 7.775793 6.546577 45 H 5.411432 6.506053 6.802117 6.089298 4.906406 46 H 6.455908 7.444830 7.324653 6.170912 4.939778 47 H 6.780478 7.938247 8.093224 7.130919 5.817626 48 H 7.837400 8.942071 8.944590 7.837208 6.554278 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377848 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638055 5.628071 6.451547 7.214130 7.222886 33 H 3.154568 3.663369 4.068266 4.068370 3.605793 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761200 4.036022 4.987794 5.044231 4.092301 36 H 7.308900 8.320944 9.602676 10.028798 9.212821 37 H 8.334124 9.147339 10.513011 11.153248 10.504689 38 H 10.051030 10.637742 12.021077 12.844282 12.372092 39 H 8.156043 8.202208 9.488761 10.616709 10.588985 40 H 5.909367 6.146841 7.486504 8.491046 8.327083 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735551 3.982119 4.913680 4.968184 4.034054 45 H 3.460707 4.489028 5.708188 6.127787 5.421312 46 H 3.319650 3.649656 4.729933 5.436233 5.220038 47 H 4.008903 4.725187 5.635944 5.959918 5.408475 48 H 2.672601 3.194837 3.928995 4.239611 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.482887 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996791 4.958474 0.000000 35 H 2.825997 7.126517 4.790443 3.490806 0.000000 36 H 7.857977 8.771409 8.579804 5.241500 5.210259 37 H 9.129042 8.364880 9.264295 5.641455 6.806733 38 H 11.025364 9.094061 10.880900 7.025228 8.932640 39 H 9.443123 7.358022 9.480492 5.016881 8.082116 40 H 7.133610 6.456017 7.577526 2.763012 5.631868 41 H 3.363282 5.287742 4.219880 3.180648 4.520113 42 H 3.383830 7.994919 4.832768 6.932983 6.050652 43 H 2.132291 8.009884 4.112028 6.554897 4.560616 44 H 2.795301 5.157567 2.687348 3.642216 2.566848 45 H 4.096927 4.596034 3.788584 2.556639 3.026854 46 H 4.243600 7.405498 6.247106 2.661316 3.059937 47 H 4.431356 8.590077 6.841752 3.892255 2.515895 48 H 3.072638 7.889588 5.747154 3.761496 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708949 2.456762 0.000000 39 H 6.282191 4.950988 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821445 10.108603 7.363613 5.465905 42 H 11.090129 12.235552 13.915612 11.593423 9.509795 43 H 9.718466 11.143418 13.114943 11.547312 9.242507 44 H 6.059235 7.091806 9.038700 8.290322 6.108969 45 H 4.860855 5.513443 7.322389 6.659514 4.598449 46 H 5.801916 6.886822 8.469246 6.397730 4.060287 47 H 5.352697 6.962117 8.866995 7.550213 5.159902 48 H 6.692477 8.111262 9.929696 8.104833 5.718826 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472551 5.967119 4.508136 0.000000 45 H 4.571880 7.185462 6.066504 1.770685 0.000000 46 H 3.490950 6.390436 6.053676 4.763557 4.408178 47 H 4.893992 6.873575 5.987124 4.914537 4.827100 48 H 3.557210 5.135110 4.549713 4.420178 4.743269 46 47 48 46 H 0.000000 47 H 1.773469 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302369 0.0724397 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779672197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000002 0.000012 -0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2210. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2306 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 2784 370. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000224 -0.000000052 2 9 0.000000398 0.000000651 0.000000321 3 9 0.000000222 0.000000588 -0.000000002 4 8 0.000000125 -0.000000004 0.000000144 5 7 -0.000000020 0.000000181 0.000000095 6 7 0.000000570 -0.000000204 0.000000606 7 7 0.000000474 -0.000000082 0.000000752 8 7 -0.000000245 0.000000036 -0.000000244 9 7 -0.000000593 -0.000001409 -0.000000797 10 6 0.000000450 -0.000000552 0.000000388 11 6 0.000000518 -0.000000074 0.000000789 12 6 0.000000149 -0.000000337 0.000000177 13 6 -0.000000037 0.000000624 0.000000050 14 6 0.000000019 0.000000343 0.000000101 15 6 -0.000000192 0.000000641 -0.000000120 16 6 -0.000000056 0.000000083 -0.000000123 17 6 -0.000000272 -0.000000078 -0.000000309 18 6 -0.000000106 -0.000000259 -0.000000205 19 6 -0.000000262 -0.000001343 -0.000000486 20 6 -0.000000247 -0.000000459 -0.000000206 21 6 -0.000000266 -0.000000708 -0.000000451 22 6 -0.000000177 -0.000000982 -0.000000504 23 6 -0.000000505 -0.000000924 -0.000000500 24 6 -0.000000439 -0.000000754 -0.000000559 25 6 -0.000000153 -0.000000597 -0.000000430 26 6 0.000000038 0.000000483 0.000000188 27 6 0.000000247 0.000000402 -0.000000000 28 6 -0.000000136 0.000000704 0.000000508 29 6 0.000000257 0.000000895 0.000000160 30 6 0.000000374 0.000000857 0.000000361 31 6 0.000000049 0.000000778 0.000000485 32 1 0.000000412 -0.000000532 0.000000452 33 1 0.000000446 0.000000319 0.000000620 34 1 -0.000000000 -0.000000137 -0.000000110 35 1 -0.000000011 0.000000538 0.000000067 36 1 -0.000000109 -0.000000196 -0.000000214 37 1 -0.000000194 -0.000000641 -0.000000251 38 1 -0.000000306 -0.000001091 -0.000000420 39 1 -0.000000392 -0.000000860 -0.000000579 40 1 -0.000000305 -0.000000392 -0.000000419 41 1 -0.000000026 0.000000319 -0.000000011 42 1 0.000000221 0.000001018 0.000000406 43 1 0.000000308 0.000001053 0.000000498 44 1 0.000000245 0.000000293 0.000000379 45 1 0.000000241 -0.000000021 0.000000304 46 1 -0.000000247 0.000000373 -0.000000339 47 1 -0.000000254 0.000000573 -0.000000318 48 1 -0.000000136 0.000000658 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000063 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -4.91D-11 DEPred=-4.19D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.51243823D-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= 2.84207048D-03 Quartic linear search produced a step of -0.15304. Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 0.00000 3.27930 R2 3.24801 -0.00000 -0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 -0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 -0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 -0.00000 0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 -0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 -0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 -0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 -0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 -0.00000 -0.00000 -0.00000 2.84753 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 -0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 -0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 -0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 -0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 -0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 -0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 -0.00000 0.00000 0.00000 1.86514 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A5 2.26183 0.00000 -0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 -0.00000 0.00000 0.00000 1.79095 A7 1.78783 0.00000 -0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 -0.00000 -0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 0.00000 -0.00000 0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 -0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.12601 D102 0.01423 0.00000 -0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D116 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.121109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976556 7.927015 6.670891 2 9 0 -1.997760 10.815092 2.821745 3 9 0 2.359738 9.388039 -0.061917 4 8 0 1.085623 8.421241 4.461232 5 7 0 1.126775 11.192980 5.092111 6 7 0 2.133665 10.914648 5.950901 7 7 0 2.715847 12.606073 4.574916 8 7 0 -0.490484 7.381938 6.489619 9 7 0 3.766035 4.254084 11.994206 10 6 0 3.058705 11.785209 5.601533 11 6 0 1.495611 12.200609 4.282500 12 6 0 -0.102814 10.428000 5.112367 13 6 0 -0.055578 9.191729 4.175584 14 6 0 -1.349485 8.336416 4.371341 15 6 0 -1.363221 7.113831 3.443056 16 6 0 -1.475576 7.878474 5.801367 17 6 0 -2.192674 7.231311 8.033135 18 6 0 -0.873235 7.015048 7.765429 19 6 0 2.984007 4.723212 11.281809 20 6 0 0.122015 6.432877 8.683169 21 6 0 -0.114149 6.374114 10.060769 22 6 0 0.817840 5.812382 10.915235 23 6 0 2.013701 5.303871 10.399539 24 6 0 2.264844 5.364910 9.026419 25 6 0 1.323782 5.925812 8.179833 26 6 0 0.065309 9.651161 2.725978 27 6 0 1.174693 9.300937 1.960736 28 6 0 1.276524 9.742008 0.653128 29 6 0 0.310456 10.530603 0.055136 30 6 0 -0.801528 10.887482 0.807233 31 6 0 -0.900510 10.445492 2.113002 32 1 0 4.012330 11.835272 6.108031 33 1 0 0.851253 12.602827 3.514202 34 1 0 0.925569 7.985653 5.320492 35 1 0 -2.207851 8.969393 4.137414 36 1 0 -2.742831 7.006205 8.933922 37 1 0 -1.027333 6.785493 10.475281 38 1 0 0.628406 5.772795 11.981485 39 1 0 3.192728 4.971102 8.628297 40 1 0 1.513372 5.968238 7.114581 41 1 0 1.952438 8.686510 2.392888 42 1 0 0.429436 10.854610 -0.971502 43 1 0 -1.592431 11.502721 0.395395 44 1 0 -0.928565 11.082715 4.834559 45 1 0 -0.245221 10.104493 6.142782 46 1 0 -0.478094 6.499648 3.616348 47 1 0 -2.251516 6.506135 3.627332 48 1 0 -1.372652 7.422601 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650607 4.233874 4.797598 0.000000 5 N 5.476897 3.880732 5.598393 2.842927 0.000000 6 N 5.963111 5.183648 6.207707 3.087812 1.352338 7 N 7.660949 5.338475 5.655331 4.492591 2.188486 8 N 2.551573 5.245162 7.420972 2.771031 4.369507 9 N 9.342946 12.664999 13.178970 9.016402 10.136710 10 C 7.242482 5.851169 6.189478 4.063203 2.083890 11 C 6.630859 4.032010 5.247020 3.805740 1.344183 12 C 4.116104 2.997935 5.823992 2.421453 1.448272 13 C 4.044524 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875204 2.438242 3.848549 15 C 3.699059 3.806311 5.596184 2.956829 5.055582 16 C 1.735330 4.215987 7.167043 2.941138 4.273315 17 C 1.718774 6.327722 9.534453 4.992160 5.946696 18 C 2.540405 6.336001 8.794916 4.090504 5.348064 19 C 8.188604 11.554293 12.281304 7.987462 9.144374 20 C 3.985330 7.619288 9.498259 4.765174 6.046803 21 C 4.700654 8.699066 10.847701 6.081529 7.031993 22 C 6.073185 9.922666 11.647344 6.966492 7.934422 23 C 6.759169 10.192563 11.235756 6.770732 7.977282 24 C 6.291674 9.293668 9.939438 5.618955 7.123228 25 C 4.977412 7.977895 8.999259 4.484627 6.108674 26 C 5.271429 2.370688 3.620220 2.358994 3.017035 27 C 6.426982 3.619180 2.345856 2.652222 3.658911 28 C 7.589227 4.071283 1.345338 4.035161 4.672506 29 C 7.832709 3.614266 2.349193 4.946107 5.145506 30 C 6.919364 2.344028 3.605184 4.795351 4.708700 31 C 5.605982 1.357526 4.059273 3.681915 3.680178 32 H 8.027192 6.925433 6.840195 4.788859 3.125869 33 H 6.817626 3.434002 5.039743 4.293885 2.133864 34 H 4.129600 4.774444 5.744027 0.976566 3.221736 35 H 2.845341 2.276341 6.218723 3.354444 4.120135 36 H 2.454349 7.240267 10.612938 6.055108 6.874769 37 H 4.424469 8.703793 11.370049 6.580960 7.283175 38 H 6.770437 10.780647 12.692952 7.986083 8.780106 39 H 7.115401 9.737014 9.783814 5.805841 7.448795 40 H 4.918651 7.365357 7.994591 3.638743 5.615849 41 H 6.570626 4.507643 2.585363 2.258270 3.774905 42 H 8.864410 4.503506 2.589255 5.988862 6.112951 43 H 7.354137 2.554271 4.505625 5.761816 5.435914 44 H 4.186266 2.294825 6.136802 3.358537 2.074347 45 H 3.532774 3.821732 6.767378 2.726186 2.042324 46 H 4.196418 4.643688 5.470441 2.617548 5.175021 47 H 3.436253 4.390954 6.571118 3.936943 5.960280 48 H 4.593227 3.475720 4.882343 3.362097 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433555 6.421700 0.000000 9 N 9.140529 11.220716 7.629017 0.000000 10 C 1.317434 1.358423 5.724878 9.903758 0.000000 11 C 2.200994 1.318668 5.659995 11.303650 2.087024 12 C 2.437581 3.602458 3.365353 10.022221 3.475125 13 C 3.303480 4.415654 2.969722 10.005794 4.296303 14 C 4.612442 5.899012 2.477097 10.046992 5.730591 15 C 5.741403 6.934308 3.180423 10.373504 6.784852 16 C 4.718827 6.436023 1.300248 8.886053 5.988506 17 C 6.051436 8.058593 2.302734 7.749850 7.363943 18 C 5.247936 7.370240 1.381593 6.857718 6.549582 19 C 8.214350 10.353445 6.488914 1.157220 9.063273 20 C 5.621236 7.855830 2.467293 5.384142 6.838720 21 C 6.523812 8.771589 3.729672 4.825820 7.696215 22 C 7.239414 9.484530 4.874556 3.504900 8.302503 23 C 7.161395 9.367037 5.086922 2.591465 8.131459 24 C 6.346307 8.511975 4.253891 3.506461 7.319856 25 C 5.523815 7.717458 2.875533 4.827910 6.632504 26 C 4.034182 4.378976 4.429816 11.345654 4.667268 27 C 4.409661 4.486983 5.192894 11.526330 4.793382 28 C 5.493285 5.065071 6.538874 12.842703 5.642477 29 C 6.183173 5.524662 7.208201 13.923975 6.315807 30 C 5.922281 5.433315 6.683943 13.784518 6.220339 31 C 4.914854 4.879259 5.358008 12.559791 5.444269 32 H 2.098004 2.150684 6.344535 9.601152 1.080948 33 H 3.229865 2.145189 6.157194 12.251854 3.146155 34 H 3.230468 5.010914 1.933012 8.156673 4.366449 35 H 5.091317 6.136746 3.316961 10.938493 6.148908 36 H 6.924922 8.953023 3.344976 7.700964 8.222014 37 H 6.892883 9.094220 4.065643 5.629524 8.089887 38 H 8.066746 10.291179 5.831111 3.485881 9.097211 39 H 6.604226 8.657372 4.894091 3.488859 7.457299 40 H 5.119168 7.208099 2.530724 5.641237 6.206006 41 H 4.202011 4.550496 4.944995 10.729438 4.595776 42 H 7.129353 6.249644 8.280944 14.926802 7.140298 43 H 6.715152 6.103036 7.438730 14.689735 6.986897 44 H 3.263697 3.958506 4.077608 10.951256 4.120687 45 H 2.520371 4.181391 2.755495 9.195467 3.746156 46 H 5.635925 6.957625 3.005707 9.656277 6.662361 47 H 6.638055 7.923500 3.472888 10.549277 7.743677 48 H 6.092843 6.951971 4.187345 11.338537 6.995841 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386883 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460381 2.976454 2.526698 1.506845 2.481720 17 C 7.236342 4.808037 4.826088 3.916754 4.665900 18 C 6.680739 4.390960 4.277090 3.673236 4.351178 19 C 10.349740 8.951820 8.927775 8.921265 9.276826 20 C 7.383725 5.363039 5.287829 4.937675 5.488935 21 C 8.362282 6.396936 6.525166 6.143799 6.775063 22 C 9.233743 7.471600 7.589845 7.341021 7.892037 23 C 9.233178 7.660973 7.624629 7.539663 7.941801 24 C 8.356032 6.823524 6.599963 6.600225 6.884440 25 C 7.388627 5.631538 5.348165 5.240418 5.573906 26 C 3.311828 2.515273 1.525467 2.537207 2.998824 27 C 3.728495 3.582607 2.535950 3.621159 3.663565 28 C 4.389198 4.717836 3.805916 4.764108 4.653952 29 C 4.697245 5.075126 4.347948 5.118543 5.094460 30 C 4.367908 4.385602 3.844191 4.417133 4.637187 31 C 3.678118 3.103678 2.557357 3.122479 3.617058 32 H 3.130481 4.461633 5.222120 6.633788 7.634831 33 H 1.080397 2.862560 3.591010 4.876494 5.919293 34 H 4.378154 2.658184 1.930825 2.489938 3.086000 35 H 4.917056 2.740301 2.164063 1.091867 2.153751 36 H 8.159777 5.769112 5.885544 4.952577 5.662554 37 H 8.604607 6.548544 6.813256 6.306126 7.047894 38 H 10.066937 8.330089 8.549213 8.270338 8.869595 39 H 8.604181 7.280116 6.942035 7.076631 7.227356 40 H 6.845688 5.148824 4.635753 4.618396 4.802839 41 H 4.015995 3.827847 2.732284 3.865170 3.817036 42 H 5.527475 6.121989 5.430737 6.168617 6.057671 43 H 5.013246 5.061997 4.689609 5.088483 5.348190 44 H 2.726002 1.089814 2.184533 2.816719 4.228150 45 H 3.299220 1.089354 2.176918 2.735598 4.181208 46 H 6.069615 4.220291 2.781828 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833690 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541634 4.933511 3.763056 2.452704 2.418696 25 C 4.160096 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295908 6.771167 27 C 4.878296 7.245450 6.566107 10.540948 7.384105 28 C 6.127902 8.532494 7.914708 11.877402 8.761553 29 C 6.575930 8.988852 8.556218 12.919437 9.553524 30 C 5.869398 8.216845 7.963503 12.729699 9.095428 31 C 4.530377 6.859200 6.612006 11.484815 7.766192 32 H 6.772547 7.962698 7.060472 8.854763 7.138051 33 H 5.741495 7.651107 7.229804 11.268216 8.081974 34 H 2.451168 4.201298 3.186768 7.100563 3.790041 35 H 2.120158 4.265888 4.331646 9.799379 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820892 2.742416 2.723919 4.581958 2.158009 38 H 6.859627 5.067073 4.644700 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782505 4.021676 2.686132 4.591149 2.147611 41 H 4.901217 7.149262 6.296222 9.786970 6.927983 42 H 7.639255 10.054216 9.631883 13.937845 10.623508 43 H 6.509482 8.771563 8.658745 13.616885 9.865590 44 H 3.391327 5.163543 5.013878 9.865015 6.126705 45 H 2.566222 3.952364 3.545709 8.111455 4.479865 46 H 2.769556 4.794072 4.199601 8.596578 5.102672 47 H 2.685484 4.465473 4.391185 9.443545 5.585742 48 H 3.436835 5.699227 5.407531 10.257518 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035571 9.075597 9.032093 7.931296 6.723580 27 C 8.708498 9.616674 9.375172 8.161165 7.077490 28 C 10.088627 10.998327 10.734664 9.499883 8.439010 29 C 10.842941 11.851616 11.714368 10.535081 9.393702 30 C 10.318474 11.425878 11.450526 10.366120 9.137305 31 C 8.964456 10.094441 10.178191 9.144786 7.885520 32 H 7.904190 8.342013 8.066644 7.310012 6.814864 33 H 9.087706 10.044230 10.101183 9.207074 8.159284 34 H 5.113541 6.002988 5.845742 4.732425 3.546456 35 H 6.797440 8.066001 8.394746 7.543187 6.170654 36 H 2.929043 4.246080 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271297 9.065226 8.692091 7.425251 6.442468 42 H 11.919788 12.917796 12.752300 11.552660 10.432634 43 H 11.041168 12.200673 12.309055 11.271463 10.010180 44 H 7.081487 8.234134 8.545230 7.775786 6.546570 45 H 5.411425 6.506045 6.802108 6.089288 4.906396 46 H 6.455910 7.444833 7.324657 6.170916 4.939782 47 H 6.780478 7.938248 8.093226 7.130922 5.817629 48 H 7.837401 8.942073 8.944593 7.837211 6.554280 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638049 5.628063 6.451539 7.214123 7.222879 33 H 3.154573 3.663379 4.068277 4.068379 3.605797 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092300 36 H 7.308900 8.320944 9.602676 10.028797 9.212819 37 H 8.334124 9.147341 10.513012 11.153248 10.504687 38 H 10.051031 10.637745 12.021081 12.844283 12.372091 39 H 8.156046 8.202213 9.488768 10.616715 10.588988 40 H 5.909369 6.146845 7.486509 8.491050 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735553 3.982121 4.913683 4.968187 4.034056 45 H 3.460707 4.489028 5.708188 6.127788 5.421313 46 H 3.319651 3.649654 4.729932 5.436234 5.220041 47 H 4.008904 4.725185 5.635941 5.959918 5.408477 48 H 2.672601 3.194834 3.928992 4.239611 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482880 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996787 4.958477 0.000000 35 H 2.825996 7.126517 4.790444 3.490807 0.000000 36 H 7.857976 8.771417 8.579801 5.241503 5.210259 37 H 9.129040 8.364887 9.264290 5.641459 6.806731 38 H 11.025363 9.094066 10.880895 7.025231 8.932639 39 H 9.443125 7.358011 9.480490 5.016882 8.082117 40 H 7.133612 6.456006 7.577525 2.763011 5.631869 41 H 3.363282 5.287735 4.219892 3.180648 4.520110 42 H 3.383830 7.994912 4.832777 6.932983 6.050649 43 H 2.132291 8.009878 4.112029 6.554897 4.560614 44 H 2.795302 5.157568 2.687347 3.642216 2.566849 45 H 4.096927 4.596036 3.788583 2.556637 3.026858 46 H 4.243603 7.405490 6.247111 2.661313 3.059937 47 H 4.431359 8.590072 6.841756 3.892253 2.515896 48 H 3.072643 7.889581 5.747160 3.761494 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708947 2.456762 0.000000 39 H 6.282190 4.950987 4.296781 0.000000 40 H 4.743695 4.291549 4.950568 2.471003 0.000000 41 H 8.225211 8.821449 10.108609 7.363620 5.465909 42 H 11.090128 12.235552 13.915614 11.593429 9.509800 43 H 9.718463 11.143414 13.114940 11.547315 9.242509 44 H 6.059230 7.091799 9.038692 8.290315 6.108963 45 H 4.860854 5.513438 7.322382 6.659503 4.598439 46 H 5.801916 6.886823 8.469249 6.397735 4.060291 47 H 5.352696 6.962117 8.866996 7.550217 5.159905 48 H 6.692476 8.111262 9.929697 8.104837 5.718830 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472553 5.967122 4.508138 0.000000 45 H 4.571880 7.185463 6.066505 1.770685 0.000000 46 H 3.490946 6.390437 6.053679 4.763557 4.408175 47 H 4.893988 6.873574 5.987127 4.914538 4.827099 48 H 3.557205 5.135110 4.549718 4.420181 4.743270 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780452764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2410 2232. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000201 -0.000000058 2 9 0.000000347 0.000000666 0.000000339 3 9 0.000000139 0.000000639 0.000000093 4 8 0.000000006 -0.000000035 -0.000000005 5 7 0.000000224 0.000000150 0.000000214 6 7 0.000000432 -0.000000286 0.000000632 7 7 0.000000413 -0.000000218 0.000000608 8 7 -0.000000173 -0.000000081 -0.000000220 9 7 -0.000000573 -0.000001402 -0.000000831 10 6 0.000000330 -0.000000378 0.000000457 11 6 0.000000568 0.000000063 0.000000594 12 6 0.000000173 -0.000000125 0.000000307 13 6 0.000000026 0.000000401 0.000000125 14 6 -0.000000032 0.000000276 0.000000003 15 6 -0.000000173 0.000000585 -0.000000185 16 6 -0.000000011 0.000000207 -0.000000092 17 6 -0.000000181 -0.000000047 -0.000000217 18 6 -0.000000140 -0.000000248 -0.000000224 19 6 -0.000000164 -0.000001427 -0.000000339 20 6 -0.000000246 -0.000000496 -0.000000264 21 6 -0.000000263 -0.000000676 -0.000000449 22 6 -0.000000378 -0.000000895 -0.000000439 23 6 -0.000000457 -0.000000942 -0.000000602 24 6 -0.000000373 -0.000000796 -0.000000640 25 6 -0.000000303 -0.000000540 -0.000000414 26 6 0.000000156 0.000000459 0.000000205 27 6 0.000000187 0.000000435 0.000000034 28 6 0.000000008 0.000000662 0.000000334 29 6 0.000000242 0.000000884 0.000000264 30 6 0.000000311 0.000000854 0.000000349 31 6 0.000000040 0.000000760 0.000000430 32 1 0.000000378 -0.000000510 0.000000531 33 1 0.000000488 0.000000226 0.000000634 34 1 -0.000000070 -0.000000047 -0.000000071 35 1 0.000000029 0.000000562 0.000000053 36 1 -0.000000144 -0.000000189 -0.000000224 37 1 -0.000000162 -0.000000632 -0.000000260 38 1 -0.000000281 -0.000001078 -0.000000403 39 1 -0.000000398 -0.000000881 -0.000000580 40 1 -0.000000303 -0.000000410 -0.000000428 41 1 -0.000000001 0.000000324 0.000000013 42 1 0.000000233 0.000001021 0.000000387 43 1 0.000000317 0.000001037 0.000000489 44 1 0.000000271 0.000000252 0.000000365 45 1 0.000000231 0.000000015 0.000000307 46 1 -0.000000261 0.000000385 -0.000000325 47 1 -0.000000265 0.000000591 -0.000000315 48 1 -0.000000141 0.000000685 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000065 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 3.14D-11 DEPred=-6.12D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.43951318D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 -0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 -0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84753 R25 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 -0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 -0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 0.00000 0.00000 1.86514 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 0.00000 0.00000 0.00000 0.00000 2.26184 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 -0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85571 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 -0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14053 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 -0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 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0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.980523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976552 7.927032 6.670901 2 9 0 -1.997765 10.815082 2.821732 3 9 0 2.359752 9.388037 -0.061906 4 8 0 1.085622 8.421251 4.461241 5 7 0 1.126766 11.192992 5.092108 6 7 0 2.133645 10.914676 5.950916 7 7 0 2.715842 12.606081 4.574912 8 7 0 -0.490483 7.381941 6.489622 9 7 0 3.766036 4.254052 11.994188 10 6 0 3.058688 11.785233 5.601546 11 6 0 1.495610 12.200609 4.282486 12 6 0 -0.102821 10.428010 5.112362 13 6 0 -0.055579 9.191735 4.175586 14 6 0 -1.349485 8.336419 4.371345 15 6 0 -1.363218 7.113832 3.443064 16 6 0 -1.475574 7.878482 5.801372 17 6 0 -2.192670 7.231325 8.033144 18 6 0 -0.873232 7.015054 7.765434 19 6 0 2.984008 4.723187 11.281795 20 6 0 0.122017 6.432876 8.683170 21 6 0 -0.114140 6.374119 10.060771 22 6 0 0.817849 5.812379 10.915233 23 6 0 2.013702 5.303854 10.399530 24 6 0 2.264837 5.364888 9.026409 25 6 0 1.323776 5.925798 8.179828 26 6 0 0.065311 9.651160 2.725978 27 6 0 1.174699 9.300937 1.960742 28 6 0 1.276533 9.742003 0.653133 29 6 0 0.310464 10.530590 0.055134 30 6 0 -0.801525 10.887468 0.807225 31 6 0 -0.900510 10.445483 2.112995 32 1 0 4.012306 11.835308 6.108056 33 1 0 0.851262 12.602813 3.514173 34 1 0 0.925566 7.985663 5.320501 35 1 0 -2.207852 8.969395 4.137416 36 1 0 -2.742825 7.006222 8.933932 37 1 0 -1.027316 6.785508 10.475287 38 1 0 0.628421 5.772796 11.981484 39 1 0 3.192714 4.971069 8.628282 40 1 0 1.513360 5.968220 7.114574 41 1 0 1.952445 8.686517 2.392901 42 1 0 0.429446 10.854594 -0.971506 43 1 0 -1.592430 11.502701 0.395380 44 1 0 -0.928572 11.082723 4.834546 45 1 0 -0.245234 10.104510 6.142779 46 1 0 -0.478090 6.499650 3.616358 47 1 0 -2.251513 6.506135 3.627341 48 1 0 -1.372650 7.422599 2.396463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714434 5.416620 0.000000 4 O 4.650603 4.233874 4.797597 0.000000 5 N 5.476888 3.880737 5.598390 2.842926 0.000000 6 N 5.963096 5.183653 6.207719 3.087823 1.352337 7 N 7.660941 5.338483 5.655323 4.492586 2.188486 8 N 2.551573 5.245166 7.420968 2.771029 4.369514 9 N 9.342946 12.665009 13.178953 9.016398 10.136732 10 C 7.242469 5.851177 6.189487 4.063208 2.083890 11 C 6.630854 4.032016 5.247003 3.805731 1.344183 12 C 4.116098 2.997936 5.823990 2.421454 1.448273 13 C 4.044521 2.870585 4.881464 1.406266 2.498596 14 C 2.846560 2.994217 5.875206 2.438242 3.848549 15 C 3.699064 3.806304 5.596188 2.956831 5.055583 16 C 1.735330 4.215988 7.167043 2.941135 4.273314 17 C 1.718774 6.327726 9.534452 4.992155 5.946693 18 C 2.540405 6.336006 8.794912 4.090500 5.348068 19 C 8.188604 11.554303 12.281290 7.987459 9.144395 20 C 3.985330 7.619295 9.498251 4.765171 6.046813 21 C 4.700655 8.699073 10.847692 6.081522 7.031998 22 C 6.073186 9.922675 11.647333 6.966486 7.934432 23 C 6.759169 10.192571 11.235743 6.770728 7.977300 24 C 6.291673 9.293675 9.939426 5.618955 7.123252 25 C 4.977410 7.977901 8.999250 4.484628 6.108695 26 C 5.271429 2.370688 3.620220 2.358993 3.017036 27 C 6.426982 3.619180 2.345856 2.652221 3.658910 28 C 7.589229 4.071283 1.345338 4.035161 4.672505 29 C 7.832711 3.614266 2.349193 4.946106 5.145506 30 C 6.919366 2.344028 3.605184 4.795350 4.708702 31 C 5.605983 1.357526 4.059273 3.681915 3.680181 32 H 8.027175 6.925441 6.840212 4.788868 3.125869 33 H 6.817625 3.434008 5.039709 4.293870 2.133864 34 H 4.129593 4.774444 5.744026 0.976566 3.221739 35 H 2.845341 2.276340 6.218727 3.354444 4.120134 36 H 2.454349 7.240270 10.612937 6.055104 6.874765 37 H 4.424472 8.703800 11.370040 6.580951 7.283173 38 H 6.770439 10.780656 12.692939 7.986075 8.780112 39 H 7.115399 9.737021 9.783802 5.805844 7.448825 40 H 4.918648 7.365361 7.994584 3.638749 5.615876 41 H 6.570625 4.507643 2.585363 2.258270 3.774902 42 H 8.864413 4.503506 2.589255 5.988862 6.112952 43 H 7.354140 2.554271 4.505625 5.761816 5.435917 44 H 4.186264 2.294825 6.136797 3.358536 2.074347 45 H 3.532764 3.821731 6.767378 2.726189 2.042324 46 H 4.196423 4.643683 5.470443 2.617551 5.175022 47 H 3.436261 4.390947 6.571123 3.936944 5.960280 48 H 4.593232 3.475710 4.882350 3.362100 5.265876 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433562 6.421703 0.000000 9 N 9.140554 11.220737 7.629016 0.000000 10 C 1.317434 1.358423 5.724882 9.903782 0.000000 11 C 2.200994 1.318668 5.659998 11.303670 2.087024 12 C 2.437581 3.602458 3.365362 10.022242 3.475125 13 C 3.303487 4.415653 2.969723 10.005797 4.296307 14 C 4.612445 5.899011 2.477097 10.046990 5.730593 15 C 5.741410 6.934306 3.180419 10.373490 6.784857 16 C 4.718825 6.436021 1.300248 8.886052 5.988503 17 C 6.051425 8.058589 2.302734 7.749851 7.363933 18 C 5.247936 7.370241 1.381593 6.857718 6.549581 19 C 8.214373 10.353464 6.488913 1.157220 9.063295 20 C 5.621245 7.855837 2.467293 5.384142 6.838726 21 C 6.523810 8.771590 3.729671 4.825821 7.696212 22 C 7.239419 9.484537 4.874555 3.504901 8.302507 23 C 7.161415 9.367053 5.086921 2.591465 8.131477 24 C 6.346339 8.511998 4.253890 3.506461 7.319885 25 C 5.523843 7.717476 2.875532 4.827910 6.632529 26 C 4.034192 4.378975 4.429816 11.345653 4.667276 27 C 4.409673 4.486978 5.192892 11.526322 4.793390 28 C 5.493297 5.065066 6.538872 12.842693 5.642487 29 C 6.183184 5.524662 7.208200 13.923969 6.315818 30 C 5.922291 5.433320 6.683943 13.784518 6.220349 31 C 4.914863 4.879264 5.358010 12.559794 5.444278 32 H 2.098004 2.150684 6.344539 9.601178 1.080948 33 H 3.229866 2.145189 6.157197 12.251871 3.146155 34 H 3.230479 5.010913 1.933008 8.156671 4.366455 35 H 5.091316 6.136745 3.316962 10.938494 6.148907 36 H 6.924909 8.953017 3.344976 7.700966 8.222001 37 H 6.892869 9.094214 4.065643 5.629525 8.089872 38 H 8.066745 10.291181 5.831110 3.485882 9.097209 39 H 6.604270 8.657403 4.894090 3.488858 7.457341 40 H 5.119207 7.208123 2.530723 5.641237 6.206040 41 H 4.202024 4.550487 4.944992 10.729425 4.595783 42 H 7.129364 6.249644 8.280943 14.926794 7.140309 43 H 6.715161 6.103043 7.438732 14.689738 6.986908 44 H 3.263694 3.958508 4.077620 10.951281 4.120686 45 H 2.520366 4.181391 2.755509 9.195495 3.746153 46 H 5.635936 6.957623 3.005700 9.656259 6.662369 47 H 6.638060 7.923499 3.472883 10.549260 7.743681 48 H 6.092852 6.951970 4.187341 11.338523 6.995848 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386878 1.551824 0.000000 14 C 4.799419 2.545197 1.563355 0.000000 15 C 5.895153 3.919048 2.562067 1.535127 0.000000 16 C 5.460379 2.976455 2.526698 1.506845 2.481720 17 C 7.236341 4.808038 4.826087 3.916754 4.665901 18 C 6.680743 4.390967 4.277090 3.673236 4.351175 19 C 10.349759 8.951840 8.927778 8.921263 9.276814 20 C 7.383734 5.363051 5.287831 4.937674 5.488928 21 C 8.362289 6.396946 6.525166 6.143799 6.775059 22 C 9.233753 7.471613 7.589846 7.341020 7.892030 23 C 9.233194 7.660991 7.624632 7.539661 7.941790 24 C 8.356052 6.823546 6.599967 6.600223 6.884426 25 C 7.388644 5.631557 5.348169 5.240416 5.573894 26 C 3.311822 2.515272 1.525467 2.537207 2.998823 27 C 3.728482 3.582606 2.535950 3.621161 3.663568 28 C 4.389185 4.717834 3.805916 4.764110 4.653954 29 C 4.697237 5.075124 4.347948 5.118544 5.094460 30 C 4.367907 4.385601 3.844191 4.417133 4.637184 31 C 3.678118 3.103678 2.557357 3.122478 3.617054 32 H 3.130481 4.461632 5.222127 6.633791 7.634840 33 H 1.080397 2.862560 3.591000 4.876489 5.919281 34 H 4.378150 2.658188 1.930825 2.489936 3.085999 35 H 4.917055 2.740298 2.164063 1.091867 2.153751 36 H 8.159776 5.769112 5.885543 4.952577 5.662555 37 H 8.604608 6.548548 6.813254 6.306126 7.047893 38 H 10.066945 8.330100 8.549213 8.270338 8.869590 39 H 8.604206 7.280141 6.942041 7.076628 7.227340 40 H 6.845708 5.148847 4.635759 4.618393 4.802823 41 H 4.015978 3.827845 2.732284 3.865172 3.817041 42 H 5.527467 6.121988 5.430737 6.168619 6.057670 43 H 5.013248 5.061997 4.689609 5.088483 5.348186 44 H 2.726005 1.089814 2.184532 2.816719 4.228148 45 H 3.299221 1.089354 2.176919 2.735598 4.181209 46 H 6.069609 4.220293 2.781829 2.168653 1.091192 47 H 6.848152 4.712035 3.512142 2.171897 1.091935 48 H 5.883314 4.245124 2.833690 2.176181 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027600 2.501118 3.716853 1.398931 22 C 5.973286 4.402620 3.771925 2.452132 2.418947 23 C 6.320349 5.196969 4.266270 1.434246 2.792679 24 C 5.541632 4.933511 3.763055 2.452704 2.418696 25 C 4.160094 3.753839 2.486975 3.718178 1.398108 26 C 3.869724 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245449 6.566104 10.540940 7.384101 28 C 6.127902 8.532493 7.914706 11.877393 8.761548 29 C 6.575931 8.988853 8.556217 12.919431 9.553522 30 C 5.869399 8.216847 7.963504 12.729699 9.095429 31 C 4.530377 6.859202 6.612008 11.484818 7.766194 32 H 6.772544 7.962684 7.060469 8.854786 7.138055 33 H 5.741494 7.651111 7.229809 11.268233 8.081983 34 H 2.451163 4.201292 3.186762 7.100561 3.790037 35 H 2.120158 4.265889 4.331647 9.799380 5.703165 36 H 3.489942 1.079241 2.204732 6.597070 2.932393 37 H 4.820893 2.742419 2.723920 4.581959 2.158009 38 H 6.859627 5.067075 4.644701 2.672084 3.401621 39 H 6.183639 5.870716 4.631879 2.673226 3.401334 40 H 3.782502 4.021674 2.686131 4.591149 2.147611 41 H 4.901216 7.149259 6.296217 9.786958 6.927976 42 H 7.639255 10.054217 9.631882 13.937838 10.623505 43 H 6.509483 8.771567 8.658748 13.616888 9.865592 44 H 3.391331 5.163549 5.013890 9.865040 6.126722 45 H 2.566223 3.952364 3.545720 8.111482 4.479884 46 H 2.769556 4.794072 4.199596 8.596562 5.102663 47 H 2.685485 4.465475 4.391181 9.443530 5.585733 48 H 3.436835 5.699228 5.407528 10.257506 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405813 1.398074 0.000000 24 C 2.783520 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035570 9.075596 9.032092 7.931297 6.723580 27 C 8.708492 9.616667 9.375166 8.161159 7.077486 28 C 10.088621 10.998320 10.734656 9.499876 8.439004 29 C 10.842939 11.851612 11.714364 10.535076 9.393698 30 C 10.318475 11.425880 11.450526 10.366120 9.137305 31 C 8.964459 10.094444 10.178194 9.144788 7.885522 32 H 7.904182 8.342013 8.066663 7.310045 6.814891 33 H 9.087716 10.044242 10.101198 9.207089 8.159297 34 H 5.113533 6.002982 5.845740 4.732427 3.546458 35 H 6.797442 8.066003 8.394746 7.543186 6.170653 36 H 2.929046 4.246083 5.260284 5.270599 4.274720 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271287 9.065215 8.692081 7.425243 6.442462 42 H 11.919785 12.917792 12.752295 11.552654 10.432629 43 H 11.041172 12.200677 12.309058 11.271464 10.010181 44 H 7.081503 8.234152 8.545253 7.775809 6.546591 45 H 5.411438 6.506063 6.802133 6.089318 4.906424 46 H 6.455902 7.444822 7.324642 6.170898 4.939765 47 H 6.780473 7.938239 8.093212 7.130904 5.817613 48 H 7.837396 8.942066 8.944582 7.837198 6.554268 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638061 5.628078 6.451556 7.214138 7.222893 33 H 3.154556 3.663351 4.068247 4.068356 3.605784 34 H 3.200854 3.616627 4.999223 5.880399 5.636752 35 H 2.761201 4.036023 4.987795 5.044232 4.092302 36 H 7.308900 8.320943 9.602676 10.028799 9.212822 37 H 8.334122 9.147335 10.513007 11.153246 10.504689 38 H 10.051029 10.637737 12.021073 12.844280 12.372093 39 H 8.156046 8.202208 9.488760 10.616709 10.588987 40 H 5.909371 6.146842 7.486504 8.491047 8.327085 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376010 2.163740 1.083355 44 H 2.735550 3.982118 4.913679 4.968183 4.034053 45 H 3.460707 4.489028 5.708188 6.127787 5.421312 46 H 3.319649 3.649655 4.729932 5.436231 5.220036 47 H 4.008903 4.725188 5.635944 5.959918 5.408474 48 H 2.672601 3.194839 3.928995 4.239611 3.854501 31 32 33 34 35 31 C 0.000000 32 H 6.482892 0.000000 33 H 3.112246 4.160468 0.000000 34 H 4.435466 4.996796 4.958469 0.000000 35 H 2.825997 7.126517 4.790442 3.490805 0.000000 36 H 7.857978 8.771399 8.579806 5.241496 5.210260 37 H 9.129043 8.364865 9.264297 5.641449 6.806734 38 H 11.025366 9.094057 10.880907 7.025224 8.932641 39 H 9.443127 7.358060 9.480507 5.016887 8.082116 40 H 7.133613 6.456046 7.577538 2.763019 5.631867 41 H 3.363282 5.287749 4.219862 3.180648 4.520114 42 H 3.383830 7.994928 4.832754 6.932982 6.050653 43 H 2.132291 8.009891 4.112024 6.554897 4.560616 44 H 2.795300 5.157566 2.687353 3.642219 2.566847 45 H 4.096926 4.596032 3.788587 2.556644 3.026853 46 H 4.243599 7.405502 6.247096 2.661313 3.059937 47 H 4.431356 8.590079 6.841747 3.892252 2.515896 48 H 3.072637 7.889593 5.747145 3.761494 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708950 2.456762 0.000000 39 H 6.282189 4.950988 4.296781 0.000000 40 H 4.743693 4.291549 4.950568 2.471003 0.000000 41 H 8.225208 8.821439 10.108597 7.363613 5.465906 42 H 11.090129 12.235550 13.915610 11.593422 9.509795 43 H 9.718467 11.143419 13.114945 11.547315 9.242509 44 H 6.059236 7.091810 9.038710 8.290341 6.108985 45 H 4.860852 5.513443 7.322397 6.659537 4.598471 46 H 5.801916 6.886819 8.469239 6.397714 4.060271 47 H 5.352699 6.962117 8.866990 7.550195 5.159885 48 H 6.692478 8.111260 9.929691 8.104821 5.718815 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948447 2.525154 0.000000 44 H 4.472550 5.967118 4.508135 0.000000 45 H 4.571880 7.185462 6.066504 1.770685 0.000000 46 H 3.490950 6.390434 6.053674 4.763556 4.408179 47 H 4.893993 6.873575 5.987122 4.914537 4.827100 48 H 3.557212 5.135110 4.549711 4.420177 4.743269 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302368 0.0724396 0.0654548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778082369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000008 0.000006 -0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2595 2523. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 0.000000221 -0.000000067 2 9 0.000000285 0.000000700 0.000000379 3 9 0.000000150 0.000000605 0.000000046 4 8 0.000000029 0.000000031 0.000000154 5 7 0.000000058 -0.000000065 0.000000398 6 7 0.000000326 -0.000000149 0.000000260 7 7 0.000000743 -0.000000009 0.000000777 8 7 -0.000000214 -0.000000013 -0.000000188 9 7 -0.000000469 -0.000001480 -0.000000662 10 6 0.000000463 -0.000000509 0.000000462 11 6 0.000000287 -0.000000155 0.000000784 12 6 0.000000256 -0.000000060 0.000000212 13 6 0.000000085 0.000000511 0.000000037 14 6 -0.000000010 0.000000385 0.000000021 15 6 -0.000000188 0.000000587 -0.000000156 16 6 -0.000000081 0.000000068 -0.000000108 17 6 -0.000000189 -0.000000095 -0.000000260 18 6 -0.000000127 -0.000000236 -0.000000266 19 6 -0.000000571 -0.000001155 -0.000000796 20 6 -0.000000228 -0.000000461 -0.000000332 21 6 -0.000000224 -0.000000726 -0.000000347 22 6 -0.000000055 -0.000001043 -0.000000478 23 6 -0.000000440 -0.000000965 -0.000000408 24 6 -0.000000439 -0.000000762 -0.000000440 25 6 -0.000000170 -0.000000598 -0.000000426 26 6 0.000000004 0.000000501 0.000000183 27 6 0.000000077 0.000000446 0.000000137 28 6 0.000000012 0.000000695 0.000000313 29 6 0.000000199 0.000000897 0.000000241 30 6 0.000000318 0.000000879 0.000000388 31 6 0.000000329 0.000000634 0.000000369 32 1 0.000000438 -0.000000546 0.000000463 33 1 0.000000420 0.000000346 0.000000579 34 1 0.000000006 -0.000000083 -0.000000152 35 1 0.000000016 0.000000502 0.000000088 36 1 -0.000000142 -0.000000187 -0.000000201 37 1 -0.000000229 -0.000000630 -0.000000254 38 1 -0.000000314 -0.000001078 -0.000000480 39 1 -0.000000414 -0.000000846 -0.000000584 40 1 -0.000000310 -0.000000397 -0.000000398 41 1 -0.000000010 0.000000300 0.000000001 42 1 0.000000236 0.000001019 0.000000390 43 1 0.000000317 0.000001055 0.000000489 44 1 0.000000289 0.000000251 0.000000430 45 1 0.000000236 -0.000000030 0.000000223 46 1 -0.000000256 0.000000388 -0.000000335 47 1 -0.000000253 0.000000583 -0.000000315 48 1 -0.000000141 0.000000672 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000066 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 1.00D-11 DEPred=-9.98D-12 R=-1.00D+00 Trust test=-1.00D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-7.49771358D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 -0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 -0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.465822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976555 7.927020 6.670892 2 9 0 -1.997757 10.815093 2.821748 3 9 0 2.359740 9.388040 -0.061915 4 8 0 1.085624 8.421240 4.461234 5 7 0 1.126773 11.192983 5.092107 6 7 0 2.133671 10.914650 5.950889 7 7 0 2.715838 12.606082 4.574905 8 7 0 -0.490484 7.381936 6.489619 9 7 0 3.766031 4.254077 11.994205 10 6 0 3.058706 11.785214 5.601515 11 6 0 1.495601 12.200616 4.282497 12 6 0 -0.102812 10.427998 5.112369 13 6 0 -0.055576 9.191729 4.175585 14 6 0 -1.349483 8.336415 4.371342 15 6 0 -1.363217 7.113829 3.443058 16 6 0 -1.475575 7.878474 5.801367 17 6 0 -2.192674 7.231315 8.033137 18 6 0 -0.873236 7.015049 7.765431 19 6 0 2.984003 4.723206 11.281809 20 6 0 0.122013 6.432876 8.683170 21 6 0 -0.114152 6.374111 10.060770 22 6 0 0.817837 5.812377 10.915236 23 6 0 2.013698 5.303868 10.399539 24 6 0 2.264842 5.364909 9.026420 25 6 0 1.323781 5.925813 8.179835 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174696 9.300937 1.960738 28 6 0 1.276526 9.742009 0.653130 29 6 0 0.310458 10.530604 0.055139 30 6 0 -0.801525 10.887483 0.807236 31 6 0 -0.900508 10.445492 2.113005 32 1 0 4.012336 11.835278 6.108005 33 1 0 0.851236 12.602836 3.514206 34 1 0 0.925571 7.985651 5.320493 35 1 0 -2.207849 8.969392 4.137413 36 1 0 -2.742831 7.006211 8.933924 37 1 0 -1.027336 6.785488 10.475282 38 1 0 0.628401 5.772788 11.981485 39 1 0 3.192727 4.971101 8.628299 40 1 0 1.513372 5.968241 7.114583 41 1 0 1.952440 8.686510 2.392889 42 1 0 0.429438 10.854612 -0.971500 43 1 0 -1.592429 11.502722 0.395398 44 1 0 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6.327719 9.534454 4.992159 5.946697 18 C 2.540405 6.335999 8.794917 4.090504 5.348068 19 C 8.188604 11.554292 12.281306 7.987462 9.144382 20 C 3.985330 7.619286 9.498260 4.765174 6.046809 21 C 4.700654 8.699065 10.847703 6.081530 7.032001 22 C 6.073185 9.922665 11.647346 6.966492 7.934431 23 C 6.759169 10.192561 11.235757 6.770731 7.977290 24 C 6.291675 9.293665 9.939438 5.618953 7.123234 25 C 4.977412 7.977893 8.999259 4.484626 6.108679 26 C 5.271428 2.370688 3.620220 2.358994 3.017031 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589226 4.071283 1.345338 4.035162 4.672502 29 C 7.832707 3.614266 2.349193 4.946107 5.145500 30 C 6.919361 2.344028 3.605184 4.795351 4.708693 31 C 5.605980 1.357526 4.059273 3.681915 3.680171 32 H 8.027199 6.925423 6.840173 4.788857 3.125870 33 H 6.817618 3.433990 5.039756 4.293896 2.133864 34 H 4.129601 4.774444 5.744028 0.976566 3.221742 35 H 2.845341 2.276341 6.218721 3.354445 4.120134 36 H 2.454349 7.240263 10.612938 6.055108 6.874769 37 H 4.424469 8.703793 11.370052 6.580962 7.283184 38 H 6.770438 10.780646 12.692954 7.986084 8.780115 39 H 7.115401 9.737011 9.783815 5.805838 7.448800 40 H 4.918651 7.365353 7.994591 3.638740 5.615852 41 H 6.570626 4.507643 2.585363 2.258271 3.774905 42 H 8.864409 4.503506 2.589255 5.988863 6.112946 43 H 7.354134 2.554271 4.505625 5.761816 5.435906 44 H 4.186255 2.294825 6.136806 3.358537 2.074346 45 H 3.532776 3.821735 6.767377 2.726184 2.042324 46 H 4.196419 4.643691 5.470444 2.617548 5.175023 47 H 3.436257 4.390955 6.571118 3.936942 5.960281 48 H 4.593230 3.475724 4.882342 3.362095 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433564 6.421708 0.000000 9 N 9.140543 11.220736 7.629017 0.000000 10 C 1.317434 1.358423 5.724887 9.903778 0.000000 11 C 2.200994 1.318668 5.660000 11.303663 2.087024 12 C 2.437581 3.602459 3.365352 10.022221 3.475126 13 C 3.303477 4.415654 2.969722 10.005794 4.296300 14 C 4.612443 5.899011 2.477097 10.046991 5.730591 15 C 5.741401 6.934307 3.180422 10.373500 6.784849 16 C 4.718833 6.436026 1.300248 8.886053 5.988511 17 C 6.051445 8.058597 2.302734 7.749850 7.363951 18 C 5.247946 7.370248 1.381593 6.857718 6.549593 19 C 8.214363 10.353464 6.488913 1.157220 9.063293 20 C 5.621248 7.855841 2.467293 5.384142 6.838734 21 C 6.523828 8.771603 3.729672 4.825820 7.696234 22 C 7.239431 9.484547 4.874557 3.504900 8.302524 23 C 7.161408 9.367054 5.086922 2.591465 8.131477 24 C 6.346316 8.511990 4.253890 3.506461 7.319871 25 C 5.523823 7.717469 2.875532 4.827909 6.632516 26 C 4.034173 4.378969 4.429816 11.345653 4.667258 27 C 4.409650 4.486978 5.192895 11.526330 4.793370 28 C 5.493272 5.065062 6.538874 12.842704 5.642462 29 C 6.183160 5.524649 7.208201 13.923976 6.315791 30 C 5.922270 5.433301 6.683942 13.784518 6.220324 31 C 4.914845 4.879247 5.358008 12.559790 5.444257 32 H 2.098004 2.150684 6.344546 9.601178 1.080948 33 H 3.229866 2.145189 6.157198 12.251865 3.146155 34 H 3.230471 5.010922 1.933013 8.156672 4.366454 35 H 5.091318 6.136743 3.316961 10.938493 6.148907 36 H 6.924931 8.953026 3.344975 7.700964 8.222022 37 H 6.892900 9.094235 4.065644 5.629524 8.089907 38 H 8.066764 10.291197 5.831111 3.485881 9.097234 39 H 6.604233 8.657387 4.894090 3.488858 7.457312 40 H 5.119172 7.208107 2.530722 5.641237 6.206013 41 H 4.202001 4.550495 4.944996 10.729438 4.595766 42 H 7.129340 6.249630 8.280944 14.926802 7.140280 43 H 6.715142 6.103019 7.438729 14.689734 6.986882 44 H 3.263698 3.958507 4.077603 10.951252 4.120689 45 H 2.520372 4.181392 2.755495 9.195463 3.746157 46 H 5.635923 6.957627 3.005704 9.656271 6.662360 47 H 6.638055 7.923500 3.472887 10.549274 7.743676 48 H 6.092838 6.951967 4.187343 11.338532 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386884 1.551824 0.000000 14 C 4.799422 2.545197 1.563355 0.000000 15 C 5.895159 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481719 17 C 7.236341 4.808034 4.826087 3.916754 4.665901 18 C 6.680743 4.390957 4.277089 3.673236 4.351177 19 C 10.349753 8.951819 8.927774 8.921264 9.276822 20 C 7.383732 5.363037 5.287828 4.937675 5.488933 21 C 8.362291 6.396936 6.525166 6.143799 6.775061 22 C 9.233753 7.471600 7.589845 7.341021 7.892035 23 C 9.233189 7.660972 7.624629 7.539662 7.941798 24 C 8.356042 6.823521 6.599961 6.600224 6.884437 25 C 7.388634 5.631534 5.348163 5.240417 5.573904 26 C 3.311827 2.515273 1.525467 2.537207 2.998825 27 C 3.728497 3.582607 2.535950 3.621159 3.663566 28 C 4.389197 4.717836 3.805916 4.764107 4.653952 29 C 4.697240 5.075126 4.347948 5.118543 5.094461 30 C 4.367900 4.385601 3.844190 4.417132 4.637189 31 C 3.678110 3.103677 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222117 6.633788 7.634828 33 H 1.080397 2.862561 3.591014 4.876494 5.919295 34 H 4.378162 2.658184 1.930825 2.489938 3.085998 35 H 4.917052 2.740302 2.164064 1.091867 2.153751 36 H 8.159774 5.769108 5.885543 4.952577 5.662555 37 H 8.604615 6.548545 6.813258 6.306127 7.047893 38 H 10.066947 8.330090 8.549214 8.270338 8.869593 39 H 8.604191 7.280113 6.942032 7.076630 7.227353 40 H 6.845694 5.148819 4.635749 4.618394 4.802836 41 H 4.016001 3.827847 2.732284 3.865170 3.817036 42 H 5.527469 6.121989 5.430737 6.168617 6.057672 43 H 5.013235 5.061997 4.689608 5.088483 5.348192 44 H 2.726001 1.089814 2.184532 2.816715 4.228147 45 H 3.299220 1.089354 2.176918 2.735601 4.181210 46 H 6.069619 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512143 2.171897 1.091935 48 H 5.883319 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027598 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295908 6.771167 27 C 4.878296 7.245450 6.566107 10.540948 7.384106 28 C 6.127901 8.532493 7.914708 11.877403 8.761553 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216843 7.963502 12.729698 9.095427 31 C 4.530375 6.859198 6.612004 11.484814 7.766190 32 H 6.772554 7.962710 7.060487 8.854788 7.138069 33 H 5.741494 7.651102 7.229805 11.268226 8.081978 34 H 2.451169 4.201299 3.186768 7.100562 3.790041 35 H 2.120158 4.265888 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597068 2.932392 37 H 4.820893 2.742416 2.723920 4.581958 2.158009 38 H 6.859627 5.067073 4.644701 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782503 4.021676 2.686132 4.591149 2.147611 41 H 4.901218 7.149263 6.296223 9.786971 6.927984 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509480 8.771560 8.658743 13.616884 9.865588 44 H 3.391320 5.163533 5.013871 9.865011 6.126699 45 H 2.566224 3.952363 3.545707 8.111450 4.479862 46 H 2.769555 4.794072 4.199599 8.596573 5.102669 47 H 2.685485 4.465475 4.391185 9.443542 5.585741 48 H 3.436835 5.699228 5.407530 10.257514 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035572 9.075598 9.032092 7.931295 6.723578 27 C 8.708499 9.616675 9.375173 8.161164 7.077490 28 C 10.088628 10.998328 10.734665 9.499882 8.439009 29 C 10.842942 11.851616 11.714368 10.535080 9.393701 30 C 10.318474 11.425878 11.450525 10.366119 9.137303 31 C 8.964456 10.094440 10.178190 9.144784 7.885517 32 H 7.904214 8.342040 8.066668 7.310031 6.814879 33 H 9.087711 10.044236 10.101191 9.207083 8.159291 34 H 5.113542 6.002989 5.845742 4.732423 3.546454 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274722 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271299 9.065228 8.692092 7.425251 6.442468 42 H 11.919788 12.917797 12.752301 11.552660 10.432633 43 H 11.041167 12.200672 12.309053 11.271461 10.010178 44 H 7.081482 8.234129 8.545226 7.775780 6.546563 45 H 5.411424 6.506043 6.802104 6.089282 4.906390 46 H 6.455906 7.444828 7.324652 6.170911 4.939778 47 H 6.780477 7.938246 8.093224 7.130920 5.817627 48 H 7.837399 8.942070 8.944589 7.837207 6.554277 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638037 5.628047 6.451519 7.214102 7.222862 33 H 3.154578 3.663390 4.068287 4.068382 3.605793 34 H 3.200855 3.616628 4.999224 5.880400 5.636753 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308899 8.320944 9.602675 10.028796 9.212817 37 H 8.334125 9.147343 10.513014 11.153249 10.504687 38 H 10.051031 10.637747 12.021082 12.844285 12.372091 39 H 8.156044 8.202213 9.488767 10.616714 10.588987 40 H 5.909367 6.146843 7.486507 8.491048 8.327083 41 H 2.145403 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735555 3.982125 4.913687 4.968191 4.034059 45 H 3.460707 4.489027 5.708187 6.127788 5.421314 46 H 3.319654 3.649657 4.729935 5.436237 5.220044 47 H 4.008904 4.725185 5.635941 5.959918 5.408478 48 H 2.672602 3.194833 3.928991 4.239612 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.482867 0.000000 33 H 3.112250 4.160468 0.000000 34 H 4.435466 4.996791 4.958487 0.000000 35 H 2.825994 7.126517 4.790439 3.490808 0.000000 36 H 7.857973 8.771430 8.579794 5.241503 5.210259 37 H 9.129041 8.364913 9.264294 5.641461 6.806733 38 H 11.025363 9.094095 10.880902 7.025232 8.932640 39 H 9.443123 7.358026 9.480500 5.016880 8.082116 40 H 7.133608 6.456015 7.577531 2.763007 5.631867 41 H 3.363282 5.287721 4.219906 3.180649 4.520110 42 H 3.383830 7.994890 4.832780 6.932983 6.050647 43 H 2.132291 8.009860 4.112020 6.554897 4.560612 44 H 2.795304 5.157570 2.687346 3.642215 2.566846 45 H 4.096928 4.596038 3.788583 2.556635 3.026864 46 H 4.243606 7.405487 6.247117 2.661311 3.059937 47 H 4.431360 8.590071 6.841756 3.892252 2.515895 48 H 3.072645 7.889573 5.747163 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282191 4.950987 4.296781 0.000000 40 H 4.743696 4.291549 4.950568 2.471003 0.000000 41 H 8.225212 8.821452 10.108612 7.363620 5.465908 42 H 11.090126 12.235553 13.915615 11.593429 9.509798 43 H 9.718460 11.143414 13.114940 11.547313 9.242506 44 H 6.059219 7.091794 9.038688 8.290309 6.108956 45 H 4.860852 5.513439 7.322381 6.659496 4.598431 46 H 5.801916 6.886820 8.469244 6.397731 4.060287 47 H 5.352699 6.962116 8.866994 7.550215 5.159904 48 H 6.692478 8.111261 9.929694 8.104833 5.718825 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472556 5.967127 4.508140 0.000000 45 H 4.571878 7.185464 6.066507 1.770685 0.000000 46 H 3.490948 6.390440 6.053683 4.763555 4.408174 47 H 4.893988 6.873574 5.987127 4.914534 4.827102 48 H 3.557202 5.135110 4.549721 4.420181 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781735479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000003 -0.000005 0.000007 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3104 1484. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000179 -0.000000090 2 9 0.000000204 0.000000729 0.000000411 3 9 0.000000016 0.000000664 0.000000185 4 8 -0.000000064 0.000000090 -0.000000169 5 7 0.000000449 0.000000064 0.000000465 6 7 0.000000363 -0.000000446 0.000000518 7 7 0.000000368 -0.000000272 0.000000640 8 7 -0.000000123 -0.000000062 -0.000000299 9 7 -0.000000413 -0.000001500 -0.000000652 10 6 0.000000318 -0.000000233 0.000000447 11 6 0.000000514 0.000000229 0.000000362 12 6 0.000000126 0.000000144 0.000000376 13 6 0.000000026 0.000000139 0.000000141 14 6 -0.000000036 0.000000332 -0.000000010 15 6 -0.000000153 0.000000522 -0.000000245 16 6 -0.000000018 0.000000271 -0.000000098 17 6 -0.000000165 -0.000000121 -0.000000130 18 6 -0.000000220 -0.000000205 -0.000000167 19 6 -0.000000583 -0.000001166 -0.000000757 20 6 -0.000000210 -0.000000530 -0.000000362 21 6 -0.000000211 -0.000000673 -0.000000258 22 6 -0.000000320 -0.000000933 -0.000000452 23 6 -0.000000252 -0.000001059 -0.000000470 24 6 -0.000000325 -0.000000835 -0.000000447 25 6 -0.000000350 -0.000000552 -0.000000426 26 6 0.000000197 0.000000414 0.000000261 27 6 0.000000070 0.000000480 0.000000071 28 6 0.000000142 0.000000665 0.000000089 29 6 0.000000273 0.000000822 0.000000395 30 6 0.000000241 0.000000900 0.000000339 31 6 0.000000204 0.000000691 0.000000289 32 1 0.000000352 -0.000000557 0.000000537 33 1 0.000000515 0.000000191 0.000000703 34 1 -0.000000127 -0.000000027 -0.000000045 35 1 0.000000088 0.000000520 0.000000084 36 1 -0.000000189 -0.000000189 -0.000000238 37 1 -0.000000179 -0.000000633 -0.000000285 38 1 -0.000000299 -0.000001065 -0.000000469 39 1 -0.000000433 -0.000000850 -0.000000598 40 1 -0.000000296 -0.000000410 -0.000000443 41 1 0.000000026 0.000000286 0.000000028 42 1 0.000000244 0.000001019 0.000000377 43 1 0.000000334 0.000001042 0.000000488 44 1 0.000000365 0.000000247 0.000000423 45 1 0.000000185 -0.000000038 0.000000280 46 1 -0.000000267 0.000000398 -0.000000319 47 1 -0.000000253 0.000000616 -0.000000311 48 1 -0.000000155 0.000000705 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000041 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -2.64D-11 DEPred=-1.47D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.25170718D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 -0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 0.00000 -0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 0.00000 -0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D108 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D113 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 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 0.000008 0.000004 NO Predicted change in Energy=-3.779423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976553 7.927024 6.670896 2 9 0 -1.997760 10.815089 2.821742 3 9 0 2.359745 9.388039 -0.061911 4 8 0 1.085624 8.421245 4.461237 5 7 0 1.126770 11.192988 5.092107 6 7 0 2.133660 10.914664 5.950900 7 7 0 2.715838 12.606083 4.574904 8 7 0 -0.490483 7.381938 6.489621 9 7 0 3.766031 4.254064 11.994199 10 6 0 3.058698 11.785226 5.601526 11 6 0 1.495603 12.200614 4.282490 12 6 0 -0.102816 10.428003 5.112367 13 6 0 -0.055577 9.191732 4.175586 14 6 0 -1.349483 8.336417 4.371343 15 6 0 -1.363216 7.113830 3.443061 16 6 0 -1.475574 7.878478 5.801370 17 6 0 -2.192672 7.231318 8.033140 18 6 0 -0.873234 7.015051 7.765432 19 6 0 2.984004 4.723196 11.281804 20 6 0 0.122015 6.432875 8.683170 21 6 0 -0.114146 6.374116 10.060771 22 6 0 0.817843 5.812379 10.915235 23 6 0 2.013699 5.303861 10.399536 24 6 0 2.264838 5.364896 9.026416 25 6 0 1.323778 5.925803 8.179832 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174698 9.300937 1.960740 28 6 0 1.276529 9.742007 0.653131 29 6 0 0.310461 10.530598 0.055137 30 6 0 -0.801525 10.887477 0.807232 31 6 0 -0.900508 10.445489 2.113002 32 1 0 4.012322 11.835296 6.108024 33 1 0 0.851244 12.602825 3.514190 34 1 0 0.925569 7.985656 5.320496 35 1 0 -2.207850 8.969393 4.137414 36 1 0 -2.742829 7.006214 8.933927 37 1 0 -1.027326 6.785501 10.475284 38 1 0 0.628411 5.772795 11.981485 39 1 0 3.192718 4.971081 8.628292 40 1 0 1.513365 5.968226 7.114579 41 1 0 1.952443 8.686513 2.392895 42 1 0 0.429442 10.854604 -0.971502 43 1 0 -1.592429 11.502714 0.395391 44 1 0 -0.928570 11.082715 4.834559 45 1 0 -0.245220 10.104499 6.142784 46 1 0 -0.478089 6.499648 3.616355 47 1 0 -2.251512 6.506134 3.627336 48 1 0 -1.372646 7.422598 2.396460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910696 0.000000 3 F 8.714432 5.416620 0.000000 4 O 4.650605 4.233874 4.797598 0.000000 5 N 5.476893 3.880728 5.598390 2.842930 0.000000 6 N 5.963109 5.183645 6.207704 3.087817 1.352338 7 N 7.660946 5.338468 5.655322 4.492593 2.188486 8 N 2.551573 5.245163 7.420970 2.771031 4.369514 9 N 9.342946 12.665002 13.178965 9.016401 10.136727 10 C 7.242481 5.851164 6.189471 4.063206 2.083890 11 C 6.630855 4.032003 5.247012 3.805741 1.344183 12 C 4.116099 2.997935 5.823992 2.421454 1.448273 13 C 4.044522 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994218 5.875204 2.438242 3.848549 15 C 3.699062 3.806310 5.596185 2.956828 5.055583 16 C 1.735330 4.215987 7.167043 2.941137 4.273316 17 C 1.718774 6.327722 9.534453 4.992158 5.946697 18 C 2.540405 6.336002 8.794914 4.090502 5.348069 19 C 8.188604 11.554297 12.281300 7.987461 9.144391 20 C 3.985330 7.619290 9.498256 4.765173 6.046813 21 C 4.700654 8.699067 10.847698 6.081526 7.032000 22 C 6.073185 9.922668 11.647340 6.966489 7.934432 23 C 6.759169 10.192566 11.235752 6.770731 7.977297 24 C 6.291674 9.293671 9.939435 5.618956 7.123247 25 C 4.977411 7.977898 8.999257 4.484629 6.108691 26 C 5.271428 2.370688 3.620220 2.358993 3.017032 27 C 6.426981 3.619180 2.345856 2.652222 3.658909 28 C 7.589227 4.071283 1.345338 4.035161 4.672503 29 C 7.832708 3.614266 2.349193 4.946106 5.145502 30 C 6.919363 2.344028 3.605184 4.795350 4.708695 31 C 5.605981 1.357526 4.059273 3.681915 3.680174 32 H 8.027191 6.925428 6.840188 4.788863 3.125869 33 H 6.817620 3.433993 5.039734 4.293885 2.133864 34 H 4.129597 4.774443 5.744027 0.976566 3.221742 35 H 2.845341 2.276340 6.218723 3.354444 4.120134 36 H 2.454349 7.240266 10.612937 6.055107 6.874769 37 H 4.424470 8.703794 11.370045 6.580956 7.283177 38 H 6.770438 10.780649 12.692947 7.986079 8.780113 39 H 7.115400 9.737017 9.783812 5.805844 7.448817 40 H 4.918649 7.365359 7.994590 3.638747 5.615869 41 H 6.570626 4.507643 2.585363 2.258270 3.774904 42 H 8.864410 4.503506 2.589255 5.988862 6.112947 43 H 7.354136 2.554271 4.505625 5.761816 5.435909 44 H 4.186257 2.294825 6.136804 3.358537 2.074346 45 H 3.532772 3.821734 6.767377 2.726186 2.042324 46 H 4.196421 4.643688 5.470442 2.617548 5.175023 47 H 3.436259 4.390952 6.571118 3.936942 5.960281 48 H 4.593231 3.475719 4.882344 3.362096 5.265875 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421707 0.000000 9 N 9.140552 11.220742 7.629017 0.000000 10 C 1.317434 1.358422 5.724888 9.903786 0.000000 11 C 2.200994 1.318668 5.660000 11.303670 2.087024 12 C 2.437581 3.602458 3.365356 10.022230 3.475125 13 C 3.303482 4.415653 2.969722 10.005796 4.296303 14 C 4.612445 5.899010 2.477097 10.046990 5.730593 15 C 5.741406 6.934305 3.180420 10.373495 6.784853 16 C 4.718831 6.436024 1.300248 8.886053 5.988509 17 C 6.051439 8.058596 2.302734 7.749850 7.363946 18 C 5.247945 7.370248 1.381593 6.857718 6.549591 19 C 8.214372 10.353469 6.488913 1.157220 9.063300 20 C 5.621251 7.855843 2.467293 5.384142 6.838735 21 C 6.523822 8.771599 3.729671 4.825820 7.696227 22 C 7.239428 9.484545 4.874556 3.504900 8.302520 23 C 7.161416 9.367059 5.086922 2.591465 8.131483 24 C 6.346333 8.512000 4.253891 3.506460 7.319885 25 C 5.523838 7.717479 2.875533 4.827909 6.632530 26 C 4.034181 4.378970 4.429816 11.345654 4.667264 27 C 4.409660 4.486976 5.192894 11.526328 4.793377 28 C 5.493282 5.065061 6.538873 12.842700 5.642471 29 C 6.183169 5.524651 7.208200 13.923974 6.315799 30 C 5.922277 5.433305 6.683943 13.784519 6.220331 31 C 4.914852 4.879251 5.358008 12.559792 5.444264 32 H 2.098004 2.150684 6.344547 9.601187 1.080948 33 H 3.229866 2.145189 6.157198 12.251871 3.146155 34 H 3.230477 5.010920 1.933011 8.156673 4.366457 35 H 5.091318 6.136743 3.316961 10.938493 6.148907 36 H 6.924925 8.953025 3.344976 7.700965 8.222017 37 H 6.892886 9.094225 4.065643 5.629524 8.089892 38 H 8.066756 10.291191 5.831110 3.485881 9.097225 39 H 6.604257 8.657403 4.894091 3.488858 7.457335 40 H 5.119196 7.208123 2.530724 5.641237 6.206035 41 H 4.202011 4.550491 4.944994 10.729434 4.595774 42 H 7.129348 6.249632 8.280943 14.926800 7.140289 43 H 6.715148 6.103025 7.438730 14.689736 6.986890 44 H 3.263696 3.958507 4.077609 10.951264 4.120687 45 H 2.520369 4.181392 2.755501 9.195476 3.746155 46 H 5.635930 6.957624 3.005702 9.656266 6.662364 47 H 6.638059 7.923498 3.472885 10.549267 7.743679 48 H 6.092844 6.951966 4.187342 11.338527 6.995840 11 12 13 14 15 11 C 0.000000 12 C 2.527012 0.000000 13 C 3.386881 1.551824 0.000000 14 C 4.799420 2.545198 1.563355 0.000000 15 C 5.895155 3.919048 2.562067 1.535127 0.000000 16 C 5.460380 2.976453 2.526698 1.506845 2.481720 17 C 7.236342 4.808036 4.826087 3.916754 4.665901 18 C 6.680744 4.390961 4.277090 3.673236 4.351176 19 C 10.349759 8.951828 8.927776 8.921263 9.276818 20 C 7.383735 5.363043 5.287830 4.937674 5.488931 21 C 8.362290 6.396939 6.525165 6.143799 6.775060 22 C 9.233754 7.471604 7.589845 7.341021 7.892033 23 C 9.233195 7.660981 7.624631 7.539662 7.941794 24 C 8.356052 6.823534 6.599965 6.600224 6.884432 25 C 7.388644 5.631546 5.348167 5.240417 5.573899 26 C 3.311822 2.515273 1.525467 2.537207 2.998824 27 C 3.728489 3.582607 2.535950 3.621160 3.663566 28 C 4.389190 4.717835 3.805916 4.764108 4.653952 29 C 4.697236 5.075126 4.347948 5.118543 5.094460 30 C 4.367899 4.385602 3.844191 4.417132 4.637186 31 C 3.678110 3.103677 2.557356 3.122478 3.617057 32 H 3.130481 4.461633 5.222121 6.633790 7.634833 33 H 1.080397 2.862560 3.591007 4.876490 5.919287 34 H 4.378158 2.658186 1.930825 2.489937 3.085997 35 H 4.917052 2.740300 2.164063 1.091867 2.153751 36 H 8.159777 5.769110 5.885543 4.952577 5.662555 37 H 8.604610 6.548543 6.813254 6.306126 7.047893 38 H 10.066946 8.330092 8.549212 8.270338 8.869592 39 H 8.604205 7.280128 6.942038 7.076630 7.227346 40 H 6.845707 5.148835 4.635757 4.618394 4.802829 41 H 4.015990 3.827846 2.732284 3.865170 3.817037 42 H 5.527465 6.121989 5.430737 6.168617 6.057670 43 H 5.013236 5.061997 4.689608 5.088483 5.348189 44 H 2.726003 1.089814 2.184532 2.816716 4.228147 45 H 3.299221 1.089354 2.176919 2.735601 4.181210 46 H 6.069614 4.220291 2.781829 2.168653 1.091192 47 H 6.848153 4.712035 3.512142 2.171897 1.091935 48 H 5.883315 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027599 2.501118 3.716852 1.398931 22 C 5.973286 4.402620 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933511 3.763056 2.452703 2.418696 25 C 4.160095 3.753839 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245450 6.566106 10.540946 7.384104 28 C 6.127901 8.532493 7.914707 11.877399 8.761551 29 C 6.575930 8.988851 8.556217 12.919435 9.553523 30 C 5.869398 8.216844 7.963503 12.729699 9.095428 31 C 4.530376 6.859199 6.612006 11.484816 7.766192 32 H 6.772552 7.962703 7.060484 8.854796 7.138069 33 H 5.741493 7.651106 7.229807 11.268232 8.081981 34 H 2.451166 4.201296 3.186766 7.100563 3.790040 35 H 2.120158 4.265889 4.331647 9.799379 5.703165 36 H 3.489942 1.079241 2.204732 6.597068 2.932393 37 H 4.820892 2.742418 2.723919 4.581958 2.158009 38 H 6.859627 5.067074 4.644701 2.672083 3.401621 39 H 6.183640 5.870717 4.631880 2.673226 3.401334 40 H 3.782504 4.021675 2.686132 4.591149 2.147611 41 H 4.901217 7.149261 6.296221 9.786966 6.927981 42 H 7.639254 10.054216 9.631882 13.937843 10.623507 43 H 6.509481 8.771563 8.658745 13.616886 9.865590 44 H 3.391323 5.163538 5.013878 9.865023 6.126708 45 H 2.566224 3.952364 3.545713 8.111463 4.479871 46 H 2.769555 4.794072 4.199598 8.596568 5.102666 47 H 2.685485 4.465475 4.391183 9.443536 5.585737 48 H 3.436835 5.699228 5.407529 10.257510 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035570 9.075596 9.032093 7.931297 6.723580 27 C 8.708496 9.616671 9.375170 8.161164 7.077490 28 C 10.088624 10.998324 10.734662 9.499881 8.439009 29 C 10.842940 11.851614 11.714367 10.535080 9.393701 30 C 10.318473 11.425878 11.450526 10.366121 9.137305 31 C 8.964456 10.094441 10.178192 9.144787 7.885521 32 H 7.904204 8.342033 8.066673 7.310047 6.814893 33 H 9.087713 10.044239 10.101197 9.207090 8.159297 34 H 5.113538 6.002986 5.845742 4.732427 3.546458 35 H 6.797441 8.066003 8.394746 7.543187 6.170654 36 H 2.929044 4.246081 5.260283 5.270599 4.274721 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388608 2.140991 1.082824 41 H 8.271293 9.065222 8.692088 7.425250 6.442467 42 H 11.919786 12.917794 12.752299 11.552659 10.432633 43 H 11.041168 12.200673 12.309056 11.271464 10.010181 44 H 7.081488 8.234137 8.545237 7.775794 6.546576 45 H 5.411428 6.506050 6.802116 6.089299 4.906406 46 H 6.455905 7.444825 7.324647 6.170905 4.939771 47 H 6.780476 7.938243 8.093218 7.130912 5.817620 48 H 7.837398 8.942068 8.944586 7.837203 6.554273 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638046 5.628059 6.451533 7.214115 7.222872 33 H 3.154566 3.663372 4.068268 4.068367 3.605785 34 H 3.200854 3.616627 4.999224 5.880399 5.636752 35 H 2.761199 4.036020 4.987791 5.044228 4.092299 36 H 7.308899 8.320944 9.602675 10.028797 9.212819 37 H 8.334122 9.147338 10.513009 11.153246 10.504686 38 H 10.051029 10.637742 12.021077 12.844281 12.372091 39 H 8.156047 8.202214 9.488767 10.616714 10.588989 40 H 5.909371 6.146845 7.486509 8.491050 8.327086 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735554 3.982123 4.913685 4.968189 4.034058 45 H 3.460707 4.489028 5.708188 6.127788 5.421314 46 H 3.319652 3.649656 4.729933 5.436235 5.220041 47 H 4.008903 4.725185 5.635941 5.959917 5.408476 48 H 2.672601 3.194834 3.928992 4.239611 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482875 0.000000 33 H 3.112244 4.160468 0.000000 34 H 4.435466 4.996797 4.958479 0.000000 35 H 2.825995 7.126517 4.790438 3.490806 0.000000 36 H 7.857975 8.771421 8.579800 5.241500 5.210259 37 H 9.129039 8.364893 9.264293 5.641454 6.806733 38 H 11.025363 9.094082 10.880903 7.025228 8.932640 39 H 9.443127 7.358053 9.480509 5.016886 8.082117 40 H 7.133613 6.456040 7.577540 2.763016 5.631868 41 H 3.363282 5.287733 4.219886 3.180648 4.520111 42 H 3.383830 7.994903 4.832765 6.932983 6.050649 43 H 2.132291 8.009870 4.112017 6.554896 4.560614 44 H 2.795303 5.157568 2.687350 3.642216 2.566846 45 H 4.096928 4.596035 3.788585 2.556638 3.026861 46 H 4.243603 7.405494 6.247106 2.661310 3.059937 47 H 4.431358 8.590075 6.841750 3.892251 2.515895 48 H 3.072642 7.889581 5.747152 3.761491 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708948 2.456762 0.000000 39 H 6.282189 4.950987 4.296781 0.000000 40 H 4.743694 4.291549 4.950568 2.471003 0.000000 41 H 8.225210 8.821445 10.108605 7.363620 5.465910 42 H 11.090127 12.235550 13.915612 11.593428 9.509799 43 H 9.718463 11.143414 13.114941 11.547316 9.242510 44 H 6.059225 7.091796 9.038694 8.290325 6.108971 45 H 4.860853 5.513437 7.322385 6.659516 4.598451 46 H 5.801916 6.886820 8.469242 6.397722 4.060279 47 H 5.352699 6.962118 8.866993 7.550205 5.159894 48 H 6.692478 8.111261 9.929693 8.104827 5.718820 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472555 5.967124 4.508139 0.000000 45 H 4.571879 7.185464 6.066506 1.770685 0.000000 46 H 3.490948 6.390437 6.053679 4.763555 4.408176 47 H 4.893989 6.873573 5.987125 4.914535 4.827102 48 H 3.557205 5.135109 4.549717 4.420179 4.743271 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768436 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724396 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780108789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000001 0.000003 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2201 1118. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 0.000000221 -0.000000073 2 9 0.000000288 0.000000705 0.000000376 3 9 0.000000094 0.000000626 0.000000099 4 8 0.000000021 0.000000061 0.000000058 5 7 0.000000278 -0.000000075 0.000000446 6 7 0.000000265 -0.000000284 0.000000154 7 7 0.000000542 -0.000000033 0.000000674 8 7 -0.000000113 -0.000000064 -0.000000069 9 7 -0.000000545 -0.000001415 -0.000000751 10 6 0.000000472 -0.000000431 0.000000549 11 6 0.000000331 -0.000000036 0.000000752 12 6 0.000000273 0.000000116 0.000000253 13 6 0.000000106 0.000000314 0.000000068 14 6 -0.000000029 0.000000405 -0.000000043 15 6 -0.000000191 0.000000524 -0.000000204 16 6 -0.000000114 0.000000069 -0.000000062 17 6 -0.000000082 -0.000000101 -0.000000241 18 6 -0.000000140 -0.000000255 -0.000000271 19 6 -0.000000241 -0.000001372 -0.000000466 20 6 -0.000000250 -0.000000470 -0.000000352 21 6 -0.000000264 -0.000000697 -0.000000406 22 6 -0.000000370 -0.000000914 -0.000000427 23 6 -0.000000407 -0.000000957 -0.000000580 24 6 -0.000000369 -0.000000760 -0.000000611 25 6 -0.000000312 -0.000000525 -0.000000415 26 6 0.000000079 0.000000509 0.000000146 27 6 0.000000064 0.000000445 0.000000151 28 6 0.000000125 0.000000643 0.000000240 29 6 0.000000182 0.000000900 0.000000293 30 6 0.000000257 0.000000891 0.000000415 31 6 0.000000236 0.000000679 0.000000309 32 1 0.000000462 -0.000000563 0.000000483 33 1 0.000000458 0.000000301 0.000000666 34 1 -0.000000025 -0.000000069 -0.000000085 35 1 0.000000014 0.000000523 0.000000087 36 1 -0.000000159 -0.000000175 -0.000000230 37 1 -0.000000190 -0.000000671 -0.000000268 38 1 -0.000000306 -0.000001110 -0.000000414 39 1 -0.000000380 -0.000000838 -0.000000580 40 1 -0.000000287 -0.000000393 -0.000000396 41 1 -0.000000015 0.000000296 0.000000003 42 1 0.000000247 0.000001027 0.000000367 43 1 0.000000339 0.000001055 0.000000490 44 1 0.000000267 0.000000251 0.000000411 45 1 0.000000205 -0.000000050 0.000000242 46 1 -0.000000255 0.000000396 -0.000000319 47 1 -0.000000264 0.000000601 -0.000000306 48 1 -0.000000149 0.000000700 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000069 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 4.46D-11 DEPred=-3.78D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.15619200D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 -0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 -0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 -0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 0.00000 0.00000 0.00000 0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 -0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86514 0.00000 0.00000 -0.00000 -0.00000 1.86514 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26184 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 -0.00000 -0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 0.00000 0.00000 1.92672 A35 1.93338 -0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14053 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 -0.00000 0.00000 -0.00000 -0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 -0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A62 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 -0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 0.00000 0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 -0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 -0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 0.00000 0.00000 0.00000 0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25575 -0.00000 0.00000 -0.00001 -0.00001 1.25574 D6 -0.85314 -0.00000 0.00000 -0.00001 -0.00001 -0.85315 D7 -2.95110 0.00000 0.00000 -0.00001 -0.00001 -2.95111 D8 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11651 D10 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D11 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-0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.905192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976559 7.927011 6.670887 2 9 0 -1.997749 10.815102 2.821761 3 9 0 2.359731 9.388038 -0.061922 4 8 0 1.085625 8.421226 4.461228 5 7 0 1.126782 11.192976 5.092104 6 7 0 2.133697 10.914631 5.950861 7 7 0 2.715833 12.606087 4.574895 8 7 0 -0.490486 7.381934 6.489619 9 7 0 3.766030 4.254098 11.994219 10 6 0 3.058724 11.785202 5.601484 11 6 0 1.495591 12.200625 4.282504 12 6 0 -0.102801 10.427987 5.112375 13 6 0 -0.055572 9.191722 4.175585 14 6 0 -1.349483 8.336413 4.371341 15 6 0 -1.363222 7.113829 3.443055 16 6 0 -1.475576 7.878470 5.801366 17 6 0 -2.192679 7.231306 8.033132 18 6 0 -0.873239 7.015044 7.765429 19 6 0 2.984001 4.723222 11.281821 20 6 0 0.122009 6.432875 8.683172 21 6 0 -0.114167 6.374094 10.060769 22 6 0 0.817822 5.812365 10.915238 23 6 0 2.013696 5.303877 10.399547 24 6 0 2.264850 5.364934 9.026431 25 6 0 1.323789 5.925832 8.179842 26 6 0 0.065313 9.651160 2.725981 27 6 0 1.174693 9.300933 1.960734 28 6 0 1.276522 9.742010 0.653128 29 6 0 0.310456 10.530612 0.055143 30 6 0 -0.801523 10.887494 0.807245 31 6 0 -0.900504 10.445499 2.113013 32 1 0 4.012363 11.835259 6.107955 33 1 0 0.851210 12.602857 3.514233 34 1 0 0.925573 7.985639 5.320488 35 1 0 -2.207847 8.969393 4.137414 36 1 0 -2.742838 7.006202 8.933918 37 1 0 -1.027360 6.785455 10.475277 38 1 0 0.628378 5.772764 11.981485 39 1 0 3.192743 4.971143 8.628313 40 1 0 1.513388 5.968272 7.114592 41 1 0 1.952436 8.686501 2.392881 42 1 0 0.429435 10.854624 -0.971495 43 1 0 -1.592425 11.502740 0.395412 44 1 0 -0.928560 11.082699 4.834581 45 1 0 -0.245192 10.104475 6.142791 46 1 0 -0.478099 6.499641 3.616348 47 1 0 -2.251521 6.506137 3.627327 48 1 0 -1.372649 7.422600 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910694 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650611 4.233874 4.797599 0.000000 5 N 5.476905 3.880714 5.598387 2.842938 0.000000 6 N 5.963139 5.183630 6.207667 3.087803 1.352338 7 N 7.660957 5.338442 5.655326 4.492612 2.188487 8 N 2.551573 5.245157 7.420976 2.771034 4.369514 9 N 9.342947 12.664988 13.178982 9.016401 10.136709 10 C 7.242506 5.851143 6.189438 4.063205 2.083890 11 C 6.630857 4.031980 5.247039 3.805767 1.344183 12 C 4.116105 2.997932 5.823994 2.421454 1.448273 13 C 4.044525 2.870584 4.881465 1.406267 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699057 3.806318 5.596184 2.956825 5.055583 16 C 1.735330 4.215984 7.167044 2.941140 4.273321 17 C 1.718774 6.327716 9.534455 4.992163 5.946705 18 C 2.540405 6.335995 8.794920 4.090507 5.348072 19 C 8.188605 11.554283 12.281316 7.987463 9.144374 20 C 3.985330 7.619281 9.498266 4.765177 6.046809 21 C 4.700653 8.699062 10.847714 6.081539 7.032013 22 C 6.073184 9.922660 11.647358 6.966500 7.934439 23 C 6.759170 10.192553 11.235766 6.770733 7.977284 24 C 6.291676 9.293654 9.939443 5.618948 7.123215 25 C 4.977414 7.977883 8.999262 4.484619 6.108661 26 C 5.271428 2.370688 3.620220 2.358994 3.017026 27 C 6.426982 3.619180 2.345856 2.652222 3.658906 28 C 7.589225 4.071282 1.345338 4.035162 4.672497 29 C 7.832706 3.614266 2.349193 4.946107 5.145492 30 C 6.919359 2.344028 3.605184 4.795351 4.708682 31 C 5.605979 1.357526 4.059273 3.681915 3.680162 32 H 8.027224 6.925406 6.840136 4.788855 3.125870 33 H 6.817610 3.433970 5.039799 4.293924 2.133865 34 H 4.129606 4.774443 5.744029 0.976566 3.221747 35 H 2.845341 2.276341 6.218718 3.354445 4.120134 36 H 2.454348 7.240259 10.612940 6.055112 6.874778 37 H 4.424467 8.703794 11.370065 6.580976 7.283208 38 H 6.770436 10.780643 12.692968 7.986094 8.780130 39 H 7.115403 9.736998 9.783816 5.805827 7.448770 40 H 4.918654 7.365341 7.994588 3.638723 5.615822 41 H 6.570628 4.507643 2.585363 2.258271 3.774907 42 H 8.864406 4.503506 2.589255 5.988863 6.112937 43 H 7.354131 2.554271 4.505625 5.761816 5.435894 44 H 4.186249 2.294825 6.136813 3.358537 2.074346 45 H 3.532788 3.821739 6.767375 2.726179 2.042325 46 H 4.196415 4.643696 5.470447 2.617545 5.175026 47 H 3.436251 4.390959 6.571116 3.936941 5.960282 48 H 4.593226 3.475731 4.882338 3.362091 5.265873 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433570 6.421716 0.000000 9 N 9.140536 11.220741 7.629017 0.000000 10 C 1.317434 1.358423 5.724897 9.903781 0.000000 11 C 2.200994 1.318668 5.660003 11.303660 2.087024 12 C 2.437582 3.602459 3.365344 10.022202 3.475126 13 C 3.303470 4.415657 2.969720 10.005789 4.296296 14 C 4.612443 5.899013 2.477097 10.046992 5.730592 15 C 5.741396 6.934310 3.180425 10.373510 6.784847 16 C 4.718843 6.436032 1.300248 8.886053 5.988521 17 C 6.051468 8.058609 2.302734 7.749851 7.363974 18 C 5.247962 7.370259 1.381593 6.857719 6.549611 19 C 8.214359 10.353470 6.488914 1.157220 9.063298 20 C 5.621259 7.855853 2.467293 5.384142 6.838750 21 C 6.523857 8.771628 3.729674 4.825820 7.696269 22 C 7.239453 9.484569 4.874558 3.504900 8.302554 23 C 7.161408 9.367062 5.086922 2.591465 8.131486 24 C 6.346295 8.511983 4.253889 3.506461 7.319859 25 C 5.523805 7.717464 2.875531 4.827910 6.632507 26 C 4.034156 4.378965 4.429816 11.345652 4.667243 27 C 4.409627 4.486980 5.192897 11.526335 4.793351 28 C 5.493247 5.065058 6.538877 12.842709 5.642437 29 C 6.183135 5.524635 7.208202 13.923978 6.315763 30 C 5.922249 5.433281 6.683941 13.784516 6.220298 31 C 4.914828 4.879231 5.358006 12.559786 5.444237 32 H 2.098004 2.150684 6.344559 9.601187 1.080948 33 H 3.229866 2.145189 6.157199 12.251861 3.146155 34 H 3.230469 5.010937 1.933016 8.156671 4.366460 35 H 5.091320 6.136739 3.316960 10.938492 6.148906 36 H 6.924958 8.953038 3.344975 7.700966 8.222048 37 H 6.892947 9.094271 4.065647 5.629524 8.089957 38 H 8.066797 10.291227 5.831113 3.485881 9.097275 39 H 6.604194 8.657368 4.894088 3.488859 7.457282 40 H 5.119132 7.208088 2.530719 5.641237 6.205983 41 H 4.201980 4.550507 4.945000 10.729446 4.595753 42 H 7.129314 6.249614 8.280945 14.926806 7.140251 43 H 6.715122 6.102994 7.438728 14.689730 6.986855 44 H 3.263701 3.958504 4.077588 10.951227 4.120690 45 H 2.520378 4.181392 2.755483 9.195435 3.746161 46 H 5.635917 6.957636 3.005708 9.656284 6.662359 47 H 6.638054 7.923502 3.472892 10.549288 7.743676 48 H 6.092827 6.951966 4.187346 11.338541 6.995826 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386891 1.551823 0.000000 14 C 4.799424 2.545197 1.563355 0.000000 15 C 5.895165 3.919047 2.562067 1.535127 0.000000 16 C 5.460384 2.976450 2.526698 1.506845 2.481719 17 C 7.236344 4.808033 4.826088 3.916753 4.665899 18 C 6.680746 4.390951 4.277089 3.673236 4.351180 19 C 10.349751 8.951802 8.927770 8.921265 9.276832 20 C 7.383735 5.363026 5.287827 4.937675 5.488938 21 C 8.362304 6.396935 6.525170 6.143801 6.775063 22 C 9.233763 7.471595 7.589848 7.341023 7.892039 23 C 9.233188 7.660956 7.624625 7.539663 7.941806 24 C 8.356031 6.823497 6.599952 6.600223 6.884448 25 C 7.388625 5.631510 5.348154 5.240416 5.573914 26 C 3.311831 2.515273 1.525466 2.537207 2.998826 27 C 3.728512 3.582608 2.535950 3.621159 3.663566 28 C 4.389208 4.717836 3.805916 4.764106 4.653952 29 C 4.697240 5.075127 4.347948 5.118542 5.094463 30 C 4.367890 4.385601 3.844190 4.417132 4.637192 31 C 3.678101 3.103677 2.557356 3.122478 3.617063 32 H 3.130481 4.461634 5.222111 6.633789 7.634823 33 H 1.080397 2.862560 3.591027 4.876497 5.919307 34 H 4.378177 2.658181 1.930825 2.489940 3.085999 35 H 4.917048 2.740303 2.164064 1.091867 2.153751 36 H 8.159777 5.769107 5.885544 4.952576 5.662553 37 H 8.604637 6.548554 6.813267 6.306129 7.047892 38 H 10.066964 8.330090 8.549219 8.270340 8.869595 39 H 8.604172 7.280081 6.942019 7.076629 7.227367 40 H 6.845674 5.148786 4.635734 4.618392 4.802850 41 H 4.016024 3.827848 2.732285 3.865169 3.817034 42 H 5.527469 6.121990 5.430737 6.168616 6.057673 43 H 5.013219 5.061996 4.689608 5.088483 5.348196 44 H 2.725996 1.089814 2.184531 2.816710 4.228145 45 H 3.299218 1.089354 2.176918 2.735605 4.181211 46 H 6.069632 4.220290 2.781830 2.168653 1.091192 47 H 6.848160 4.712035 3.512143 2.171897 1.091935 48 H 5.883324 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027596 2.501118 3.716853 1.398931 22 C 5.973286 4.402618 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434246 2.792679 24 C 5.541633 4.933513 3.763056 2.452704 2.418696 25 C 4.160095 3.753842 2.486976 3.718178 1.398108 26 C 3.869724 6.254604 5.764202 10.295907 6.771167 27 C 4.878297 7.245452 6.566110 10.540953 7.384109 28 C 6.127901 8.532494 7.914711 11.877408 8.761557 29 C 6.575929 8.988850 8.556218 12.919440 9.553526 30 C 5.869396 8.216841 7.963501 12.729697 9.095426 31 C 4.530374 6.859196 6.612003 11.484810 7.766188 32 H 6.772567 7.962741 7.060511 8.854800 7.138092 33 H 5.741493 7.651095 7.229803 11.268223 8.081976 34 H 2.451172 4.201304 3.186772 7.100562 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820894 2.742412 2.723920 4.581958 2.158009 38 H 6.859628 5.067070 4.644700 2.672084 3.401621 39 H 6.183639 5.870720 4.631880 2.673226 3.401334 40 H 3.782503 4.021680 2.686133 4.591149 2.147611 41 H 4.901219 7.149266 6.296228 9.786978 6.927990 42 H 7.639254 10.054214 9.631883 13.937849 10.623510 43 H 6.509479 8.771557 8.658741 13.616880 9.865585 44 H 3.391310 5.163521 5.013856 9.864988 6.126680 45 H 2.566225 3.952365 3.545699 8.111424 4.479846 46 H 2.769555 4.794070 4.199601 8.596585 5.102675 47 H 2.685485 4.465473 4.391188 9.443556 5.585748 48 H 3.436835 5.699226 5.407532 10.257523 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035576 9.075601 9.032091 7.931290 6.723572 27 C 8.708508 9.616683 9.375177 8.161164 7.077488 28 C 10.088636 10.998336 10.734670 9.499883 8.439009 29 C 10.842947 11.851622 11.714371 10.535079 9.393699 30 C 10.318476 11.425880 11.450524 10.366114 9.137299 31 C 8.964457 10.094441 10.178187 9.144777 7.885511 32 H 7.904259 8.342080 8.066683 7.310021 6.814872 33 H 9.087715 10.044240 10.101189 9.207074 8.159282 34 H 5.113550 6.002995 5.845742 4.732417 3.546447 35 H 6.797441 8.066002 8.394745 7.543184 6.170651 36 H 2.929038 4.246077 5.260284 5.270603 4.274725 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271310 9.065239 8.692100 7.425253 6.442469 42 H 11.919794 12.917802 12.752304 11.552660 10.432632 43 H 11.041167 12.200671 12.309050 11.271455 10.010172 44 H 7.081471 8.234115 8.545203 7.775751 6.546535 45 H 5.411419 6.506032 6.802079 6.089247 4.906356 46 H 6.455909 7.444834 7.324662 6.170925 4.939791 47 H 6.780478 7.938251 8.093236 7.130938 5.817644 48 H 7.837401 8.942074 8.944597 7.837217 6.554286 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638017 5.628021 6.451485 7.214067 7.222831 33 H 3.154598 3.663427 4.068323 4.068405 3.605798 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761196 4.036017 4.987786 5.044224 4.092296 36 H 7.308899 8.320946 9.602676 10.028795 9.212814 37 H 8.334134 9.147355 10.513025 11.153257 10.504692 38 H 10.051037 10.637757 12.021093 12.844292 12.372094 39 H 8.156035 8.202208 9.488765 10.616710 10.588979 40 H 5.909356 6.146836 7.486502 8.491043 8.327075 41 H 2.145404 1.081278 2.144225 3.400275 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735559 3.982130 4.913694 4.968198 4.034065 45 H 3.460707 4.489025 5.708186 6.127789 5.421316 46 H 3.319657 3.649660 4.729939 5.436243 5.220050 47 H 4.008905 4.725184 5.635940 5.959919 5.408479 48 H 2.672603 3.194831 3.928989 4.239614 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.482844 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996795 4.958506 0.000000 35 H 2.825993 7.126516 4.790432 3.490810 0.000000 36 H 7.857971 8.771465 8.579785 5.241508 5.210258 37 H 9.129046 8.364977 9.264303 5.641475 6.806735 38 H 11.025365 9.094149 10.880908 7.025242 8.932640 39 H 9.443113 7.357994 9.480487 5.016867 8.082113 40 H 7.133598 6.455984 7.577517 2.762988 5.631865 41 H 3.363282 5.287698 4.219949 3.180650 4.520108 42 H 3.383830 7.994851 4.832801 6.932984 6.050644 43 H 2.132291 8.009829 4.112013 6.554897 4.560610 44 H 2.795308 5.157572 2.687337 3.642210 2.566842 45 H 4.096931 4.596043 3.788578 2.556626 3.026873 46 H 4.243611 7.405483 6.247138 2.661311 3.059937 47 H 4.431362 8.590070 6.841763 3.892254 2.515895 48 H 3.072650 7.889560 5.747177 3.761490 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708941 2.456761 0.000000 39 H 6.282196 4.950987 4.296781 0.000000 40 H 4.743702 4.291549 4.950567 2.471002 0.000000 41 H 8.225215 8.821467 10.108626 7.363617 5.465902 42 H 11.090125 12.235561 13.915623 11.593426 9.509794 43 H 9.718456 11.143417 13.114941 11.547305 9.242498 44 H 6.059208 7.091792 9.038678 8.290275 6.108921 45 H 4.860856 5.513448 7.322376 6.659453 4.598388 46 H 5.801913 6.886819 8.469248 6.397748 4.060306 47 H 5.352697 6.962112 8.866996 7.550237 5.159928 48 H 6.692476 8.111261 9.929697 8.104845 5.718837 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472561 5.967134 4.508145 0.000000 45 H 4.571875 7.185465 6.066510 1.770685 0.000000 46 H 3.490949 6.390445 6.053689 4.763552 4.408172 47 H 4.893986 6.873574 5.987130 4.914530 4.827105 48 H 3.557197 5.135112 4.549727 4.420182 4.743274 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4783052859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000000 -0.000009 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000170 -0.000000106 2 9 0.000000144 0.000000750 0.000000427 3 9 -0.000000042 0.000000680 0.000000228 4 8 -0.000000147 0.000000120 -0.000000191 5 7 0.000000630 -0.000000211 0.000000707 6 7 0.000000071 -0.000000408 0.000000242 7 7 0.000000492 -0.000000218 0.000000577 8 7 -0.000000029 -0.000000138 -0.000000130 9 7 -0.000000393 -0.000001523 -0.000000625 10 6 0.000000309 -0.000000170 0.000000540 11 6 0.000000416 0.000000194 0.000000386 12 6 0.000000277 0.000000474 0.000000453 13 6 0.000000181 -0.000000077 0.000000187 14 6 -0.000000062 0.000000404 -0.000000119 15 6 -0.000000174 0.000000443 -0.000000306 16 6 -0.000000112 0.000000300 -0.000000096 17 6 -0.000000065 -0.000000158 -0.000000090 18 6 -0.000000235 -0.000000171 -0.000000245 19 6 -0.000000588 -0.000001152 -0.000000770 20 6 -0.000000228 -0.000000508 -0.000000428 21 6 -0.000000203 -0.000000674 -0.000000234 22 6 -0.000000341 -0.000000916 -0.000000392 23 6 -0.000000264 -0.000001049 -0.000000570 24 6 -0.000000302 -0.000000864 -0.000000428 25 6 -0.000000382 -0.000000536 -0.000000410 26 6 0.000000192 0.000000458 0.000000173 27 6 -0.000000063 0.000000494 0.000000223 28 6 0.000000333 0.000000623 -0.000000075 29 6 0.000000169 0.000000852 0.000000448 30 6 0.000000163 0.000000904 0.000000433 31 6 0.000000342 0.000000635 0.000000158 32 1 0.000000364 -0.000000564 0.000000553 33 1 0.000000503 0.000000202 0.000000667 34 1 -0.000000142 0.000000035 -0.000000097 35 1 0.000000103 0.000000510 0.000000100 36 1 -0.000000212 -0.000000195 -0.000000240 37 1 -0.000000170 -0.000000636 -0.000000287 38 1 -0.000000285 -0.000001074 -0.000000467 39 1 -0.000000438 -0.000000854 -0.000000591 40 1 -0.000000299 -0.000000428 -0.000000424 41 1 0.000000031 0.000000273 0.000000043 42 1 0.000000268 0.000001019 0.000000348 43 1 0.000000356 0.000001038 0.000000485 44 1 0.000000362 0.000000226 0.000000458 45 1 0.000000149 -0.000000058 0.000000239 46 1 -0.000000249 0.000000407 -0.000000303 47 1 -0.000000247 0.000000640 -0.000000302 48 1 -0.000000159 0.000000730 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001523 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000057 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -2.77D-11 DEPred=-2.91D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.35981591D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84752 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86514 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.916380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976557 7.927014 6.670890 2 9 0 -1.997754 10.815097 2.821751 3 9 0 2.359737 9.388036 -0.061917 4 8 0 1.085624 8.421235 4.461232 5 7 0 1.126777 11.192981 5.092106 6 7 0 2.133679 10.914647 5.950882 7 7 0 2.715838 12.606085 4.574902 8 7 0 -0.490484 7.381937 6.489620 9 7 0 3.766032 4.254084 11.994210 10 6 0 3.058711 11.785214 5.601508 11 6 0 1.495599 12.200618 4.282498 12 6 0 -0.102808 10.427996 5.112371 13 6 0 -0.055575 9.191727 4.175586 14 6 0 -1.349484 8.336416 4.371342 15 6 0 -1.363221 7.113831 3.443057 16 6 0 -1.475575 7.878474 5.801368 17 6 0 -2.192677 7.231308 8.033135 18 6 0 -0.873237 7.015046 7.765430 19 6 0 2.984004 4.723211 11.281812 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114156 6.374105 10.060769 22 6 0 0.817833 5.812373 10.915236 23 6 0 2.013698 5.303870 10.399542 24 6 0 2.264845 5.364916 9.026423 25 6 0 1.323784 5.925818 8.179837 26 6 0 0.065312 9.651161 2.725980 27 6 0 1.174695 9.300934 1.960737 28 6 0 1.276525 9.742007 0.653129 29 6 0 0.310458 10.530604 0.055139 30 6 0 -0.801524 10.887485 0.807238 31 6 0 -0.900506 10.445494 2.113007 32 1 0 4.012342 11.835278 6.107995 33 1 0 0.851231 12.602839 3.514211 34 1 0 0.925570 7.985648 5.320492 35 1 0 -2.207848 8.969395 4.137415 36 1 0 -2.742835 7.006201 8.933920 37 1 0 -1.027343 6.785477 10.475280 38 1 0 0.628395 5.772780 11.981485 39 1 0 3.192732 4.971114 8.628303 40 1 0 1.513377 5.968250 7.114585 41 1 0 1.952438 8.686505 2.392888 42 1 0 0.429438 10.854612 -0.971499 43 1 0 -1.592426 11.502727 0.395401 44 1 0 -0.928563 11.082709 4.834570 45 1 0 -0.245206 10.104487 6.142787 46 1 0 -0.478096 6.499646 3.616350 47 1 0 -2.251518 6.506138 3.627331 48 1 0 -1.372650 7.422602 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910698 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650608 4.233874 4.797598 0.000000 5 N 5.476902 3.880722 5.598390 2.842934 0.000000 6 N 5.963126 5.183638 6.207688 3.087812 1.352338 7 N 7.660955 5.338457 5.655328 4.492603 2.188486 8 N 2.551573 5.245161 7.420972 2.771032 4.369513 9 N 9.342946 12.664995 13.178972 9.016401 10.136715 10 C 7.242496 5.851155 6.189460 4.063208 2.083890 11 C 6.630859 4.031993 5.247027 3.805754 1.344183 12 C 4.116106 2.997934 5.823993 2.421454 1.448272 13 C 4.044525 2.870585 4.881464 1.406266 2.498596 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699058 3.806313 5.596183 2.956827 5.055583 16 C 1.735330 4.215986 7.167043 2.941138 4.273319 17 C 1.718774 6.327721 9.534454 4.992161 5.946703 18 C 2.540405 6.335999 8.794917 4.090505 5.348071 19 C 8.188604 11.554290 12.281307 7.987462 9.144380 20 C 3.985330 7.619286 9.498260 4.765175 6.046811 21 C 4.700654 8.699065 10.847705 6.081532 7.032006 22 C 6.073185 9.922665 11.647348 6.966495 7.934434 23 C 6.759169 10.192560 11.235758 6.770732 7.977289 24 C 6.291675 9.293663 9.939438 5.618952 7.123229 25 C 4.977412 7.977891 8.999259 4.484624 6.108675 26 C 5.271429 2.370688 3.620220 2.358993 3.017030 27 C 6.426981 3.619180 2.345856 2.652221 3.658908 28 C 7.589226 4.071283 1.345338 4.035161 4.672501 29 C 7.832708 3.614266 2.349193 4.946106 5.145498 30 C 6.919362 2.344028 3.605184 4.795350 4.708690 31 C 5.605982 1.357526 4.059273 3.681915 3.680169 32 H 8.027209 6.925419 6.840169 4.788862 3.125869 33 H 6.817619 3.433983 5.039766 4.293903 2.133864 34 H 4.129601 4.774443 5.744028 0.976566 3.221743 35 H 2.845341 2.276341 6.218721 3.354444 4.120134 36 H 2.454348 7.240265 10.612938 6.055110 6.874777 37 H 4.424469 8.703794 11.370055 6.580966 7.283193 38 H 6.770437 10.780647 12.692957 7.986087 8.780121 39 H 7.115401 9.737008 9.783813 5.805835 7.448791 40 H 4.918651 7.365351 7.994588 3.638735 5.615844 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112943 43 H 7.354135 2.554271 4.505625 5.761816 5.435903 44 H 4.186258 2.294826 6.136809 3.358537 2.074346 45 H 3.532783 3.821736 6.767376 2.726183 2.042325 46 H 4.196416 4.643691 5.470442 2.617547 5.175024 47 H 3.436251 4.390955 6.571116 3.936941 5.960281 48 H 4.593227 3.475723 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433566 6.421710 0.000000 9 N 9.140541 11.220738 7.629017 0.000000 10 C 1.317434 1.358423 5.724891 9.903780 0.000000 11 C 2.200994 1.318668 5.660001 11.303662 2.087024 12 C 2.437581 3.602458 3.365350 10.022216 3.475125 13 C 3.303477 4.415656 2.969721 10.005792 4.296301 14 C 4.612444 5.899012 2.477097 10.046992 5.730593 15 C 5.741402 6.934309 3.180424 10.373505 6.784851 16 C 4.718836 6.436028 1.300248 8.886053 5.988515 17 C 6.051455 8.058605 2.302734 7.749851 7.363962 18 C 5.247953 7.370253 1.381593 6.857718 6.549601 19 C 8.214363 10.353466 6.488914 1.157220 9.063295 20 C 5.621253 7.855847 2.467293 5.384142 6.838741 21 C 6.523838 8.771612 3.729672 4.825820 7.696246 22 C 7.239438 9.484555 4.874557 3.504900 8.302534 23 C 7.161409 9.367057 5.086922 2.591465 8.131481 24 C 6.346312 8.511989 4.253890 3.506461 7.319869 25 C 5.523820 7.717469 2.875532 4.827909 6.632516 26 C 4.034170 4.378969 4.429816 11.345653 4.667256 27 C 4.409646 4.486981 5.192895 11.526331 4.793368 28 C 5.493267 5.065063 6.538874 12.842704 5.642459 29 C 6.183155 5.524647 7.208201 13.923975 6.315785 30 C 5.922265 5.433296 6.683942 13.784517 6.220318 31 C 4.914841 4.879244 5.358007 12.559789 5.444253 32 H 2.098004 2.150684 6.344551 9.601182 1.080948 33 H 3.229866 2.145189 6.157197 12.251864 3.146155 34 H 3.230473 5.010928 1.933012 8.156672 4.366458 35 H 5.091319 6.136741 3.316961 10.938493 6.148907 36 H 6.924944 8.953035 3.344976 7.700965 8.222035 37 H 6.892915 9.094247 4.065645 5.629524 8.089923 38 H 8.066775 10.291207 5.831111 3.485881 9.097247 39 H 6.604223 8.657382 4.894090 3.488859 7.457305 40 H 5.119163 7.208103 2.530722 5.641237 6.206008 41 H 4.201998 4.550502 4.944996 10.729439 4.595767 42 H 7.129334 6.249627 8.280944 14.926802 7.140274 43 H 6.715137 6.103012 7.438729 14.689733 6.986875 44 H 3.263698 3.958505 4.077599 10.951245 4.120687 45 H 2.520373 4.181391 2.755492 9.195455 3.746157 46 H 5.635924 6.957631 3.005707 9.656278 6.662363 47 H 6.638057 7.923501 3.472890 10.549280 7.743678 48 H 6.092837 6.951967 4.187345 11.338537 6.995834 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386886 1.551824 0.000000 14 C 4.799422 2.545198 1.563355 0.000000 15 C 5.895160 3.919048 2.562067 1.535127 0.000000 16 C 5.460382 2.976452 2.526698 1.506845 2.481720 17 C 7.236346 4.808037 4.826089 3.916754 4.665899 18 C 6.680746 4.390958 4.277090 3.673236 4.351178 19 C 10.349753 8.951814 8.927773 8.921265 9.276827 20 C 7.383735 5.363035 5.287828 4.937675 5.488935 21 C 8.362296 6.396937 6.525168 6.143800 6.775063 22 C 9.233757 7.471600 7.589846 7.341022 7.892037 23 C 9.233190 7.660968 7.624628 7.539663 7.941802 24 C 8.356039 6.823515 6.599959 6.600224 6.884442 25 C 7.388633 5.631529 5.348161 5.240417 5.573908 26 C 3.311828 2.515273 1.525467 2.537207 2.998824 27 C 3.728501 3.582608 2.535950 3.621159 3.663565 28 C 4.389200 4.717836 3.805916 4.764107 4.653951 29 C 4.697240 5.075126 4.347947 5.118542 5.094460 30 C 4.367897 4.385602 3.844190 4.417132 4.637188 31 C 3.678107 3.103678 2.557356 3.122478 3.617059 32 H 3.130481 4.461633 5.222118 6.633790 7.634830 33 H 1.080397 2.862560 3.591016 4.876493 5.919296 34 H 4.378166 2.658183 1.930824 2.489938 3.085999 35 H 4.917050 2.740302 2.164063 1.091867 2.153751 36 H 8.159781 5.769112 5.885545 4.952577 5.662552 37 H 8.604624 6.548549 6.813261 6.306127 7.047893 38 H 10.066954 8.330091 8.549215 8.270339 8.869595 39 H 8.604186 7.280104 6.942029 7.076630 7.227359 40 H 6.845689 5.148811 4.635745 4.618394 4.802842 41 H 4.016008 3.827847 2.732284 3.865169 3.817035 42 H 5.527469 6.121990 5.430737 6.168616 6.057670 43 H 5.013230 5.061997 4.689608 5.088483 5.348191 44 H 2.725999 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735603 4.181211 46 H 6.069622 4.220291 2.781829 2.168653 1.091192 47 H 6.848156 4.712035 3.512142 2.171897 1.091935 48 H 5.883320 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320349 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753840 2.486976 3.718178 1.398108 26 C 3.869723 6.254605 5.764202 10.295908 6.771167 27 C 4.878296 7.245451 6.566108 10.540949 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988851 8.556218 12.919437 9.553524 30 C 5.869397 8.216844 7.963502 12.729698 9.095427 31 C 4.530376 6.859199 6.612005 11.484813 7.766190 32 H 6.772559 7.962723 7.060496 8.854793 7.138078 33 H 5.741493 7.651104 7.229805 11.268225 8.081978 34 H 2.451168 4.201300 3.186769 7.100563 3.790042 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723919 4.581958 2.158009 38 H 6.859627 5.067072 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686132 4.591149 2.147611 41 H 4.901217 7.149263 6.296223 9.786972 6.927985 42 H 7.639254 10.054215 9.631882 13.937845 10.623508 43 H 6.509481 8.771562 8.658744 13.616883 9.865588 44 H 3.391318 5.163534 5.013869 9.865005 6.126695 45 H 2.566225 3.952368 3.545707 8.111444 4.479859 46 H 2.769555 4.794070 4.199600 8.596579 5.102672 47 H 2.685485 4.465472 4.391186 9.443548 5.585743 48 H 3.436835 5.699226 5.407531 10.257519 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035573 9.075599 9.032092 7.931293 6.723576 27 C 8.708501 9.616677 9.375173 8.161163 7.077488 28 C 10.088630 10.998330 10.734665 9.499882 8.439008 29 C 10.842943 11.851618 11.714369 10.535079 9.393700 30 C 10.318475 11.425879 11.450525 10.366117 9.137302 31 C 8.964457 10.094441 10.178189 9.144782 7.885516 32 H 7.904229 8.342053 8.066674 7.310031 6.814880 33 H 9.087714 10.044239 10.101191 9.207080 8.159288 34 H 5.113544 6.002991 5.845742 4.732422 3.546453 35 H 6.797441 8.066002 8.394746 7.543186 6.170653 36 H 2.929042 4.246080 5.260283 5.270600 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402636 2.153633 1.083769 2.146055 40 H 3.390219 3.866915 3.388607 2.140990 1.082824 41 H 8.271301 9.065230 8.692093 7.425250 6.442467 42 H 11.919790 12.917798 12.752301 11.552659 10.432632 43 H 11.041168 12.200673 12.309053 11.271460 10.010177 44 H 7.081481 8.234127 8.545220 7.775773 6.546556 45 H 5.411425 6.506041 6.802098 6.089273 4.906382 46 H 6.455908 7.444831 7.324657 6.170918 4.939784 47 H 6.780478 7.938248 8.093229 7.130927 5.817634 48 H 7.837400 8.942072 8.944593 7.837212 6.554281 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638035 5.628045 6.451515 7.214096 7.222855 33 H 3.154581 3.663399 4.068295 4.068386 3.605792 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036018 4.987789 5.044226 4.092298 36 H 7.308900 8.320945 9.602676 10.028797 9.212818 37 H 8.334128 9.147346 10.513017 11.153251 10.504689 38 H 10.051033 10.637749 12.021085 12.844287 12.372093 39 H 8.156041 8.202210 9.488765 10.616711 10.588984 40 H 5.909364 6.146840 7.486505 8.491046 8.327081 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735556 3.982127 4.913689 4.968194 4.034062 45 H 3.460707 4.489027 5.708187 6.127788 5.421315 46 H 3.319653 3.649656 4.729934 5.436236 5.220043 47 H 4.008903 4.725183 5.635940 5.959917 5.408476 48 H 2.672601 3.194832 3.928989 4.239611 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112249 4.160468 0.000000 34 H 4.435466 4.996796 4.958491 0.000000 35 H 2.825994 7.126517 4.790435 3.490807 0.000000 36 H 7.857975 8.771445 8.579797 5.241505 5.210259 37 H 9.129043 8.364932 9.264298 5.641464 6.806733 38 H 11.025364 9.094112 10.880905 7.025235 8.932640 39 H 9.443120 7.358020 9.480496 5.016877 8.082115 40 H 7.133606 6.456010 7.577527 2.763003 5.631867 41 H 3.363282 5.287721 4.219917 3.180649 4.520109 42 H 3.383830 7.994882 4.832784 6.932983 6.050647 43 H 2.132291 8.009853 4.112016 6.554896 4.560613 44 H 2.795306 5.157569 2.687343 3.642213 2.566844 45 H 4.096930 4.596038 3.788582 2.556632 3.026866 46 H 4.243606 7.405491 6.247121 2.661312 3.059937 47 H 4.431359 8.590074 6.841756 3.892253 2.515895 48 H 3.072644 7.889573 5.747163 3.761492 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708946 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743697 4.291549 4.950567 2.471003 0.000000 41 H 8.225212 8.821455 10.108615 7.363617 5.465905 42 H 11.090127 12.235556 13.915617 11.593426 9.509796 43 H 9.718461 11.143416 13.114941 11.547310 9.242504 44 H 6.059221 7.091796 9.038687 8.290300 6.108947 45 H 4.860859 5.513444 7.322381 6.659484 4.598420 46 H 5.801913 6.886820 8.469247 6.397738 4.060295 47 H 5.352695 6.962115 8.866995 7.550224 5.159913 48 H 6.692475 8.111261 9.929696 8.104839 5.718831 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967129 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490947 6.390439 6.053682 4.763554 4.408175 47 H 4.893987 6.873572 5.987126 4.914533 4.827103 48 H 3.557201 5.135109 4.549720 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302372 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4780413771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000002 0.000003 -0.000005 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2244 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1507. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000211 -0.000000059 2 9 0.000000321 0.000000691 0.000000365 3 9 0.000000075 0.000000638 0.000000118 4 8 0.000000050 0.000000095 0.000000008 5 7 0.000000226 0.000000057 0.000000263 6 7 0.000000447 -0.000000392 0.000000406 7 7 0.000000283 -0.000000178 0.000000668 8 7 -0.000000108 -0.000000039 -0.000000157 9 7 -0.000000439 -0.000001479 -0.000000661 10 6 0.000000509 -0.000000340 0.000000506 11 6 0.000000521 0.000000150 0.000000637 12 6 0.000000185 0.000000012 0.000000259 13 6 0.000000044 0.000000273 0.000000111 14 6 -0.000000037 0.000000420 -0.000000010 15 6 -0.000000201 0.000000518 -0.000000196 16 6 -0.000000122 0.000000078 -0.000000090 17 6 -0.000000150 -0.000000090 -0.000000225 18 6 -0.000000177 -0.000000258 -0.000000251 19 6 -0.000000570 -0.000001178 -0.000000761 20 6 -0.000000255 -0.000000482 -0.000000274 21 6 -0.000000247 -0.000000701 -0.000000359 22 6 -0.000000260 -0.000000962 -0.000000482 23 6 -0.000000289 -0.000001031 -0.000000478 24 6 -0.000000354 -0.000000795 -0.000000444 25 6 -0.000000261 -0.000000556 -0.000000426 26 6 0.000000142 0.000000486 0.000000166 27 6 0.000000156 0.000000442 0.000000043 28 6 0.000000075 0.000000662 0.000000262 29 6 0.000000237 0.000000863 0.000000306 30 6 0.000000300 0.000000888 0.000000341 31 6 0.000000059 0.000000759 0.000000365 32 1 0.000000429 -0.000000577 0.000000487 33 1 0.000000496 0.000000243 0.000000725 34 1 -0.000000037 -0.000000095 -0.000000033 35 1 0.000000030 0.000000526 0.000000086 36 1 -0.000000144 -0.000000171 -0.000000235 37 1 -0.000000183 -0.000000667 -0.000000279 38 1 -0.000000314 -0.000001102 -0.000000446 39 1 -0.000000413 -0.000000823 -0.000000591 40 1 -0.000000289 -0.000000387 -0.000000425 41 1 -0.000000018 0.000000301 0.000000011 42 1 0.000000242 0.000001026 0.000000382 43 1 0.000000332 0.000001056 0.000000496 44 1 0.000000263 0.000000257 0.000000385 45 1 0.000000197 -0.000000050 0.000000286 46 1 -0.000000251 0.000000391 -0.000000320 47 1 -0.000000255 0.000000608 -0.000000309 48 1 -0.000000150 0.000000702 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000056 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.64D-12 DEPred=-8.92D-12 R= 4.08D-01 Trust test= 4.08D-01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-7.19223146D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84752 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 0.00000 0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 0.00000 0.00000 -0.00000 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-0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.968893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976560 7.927006 6.670885 2 9 0 -1.997745 10.815107 2.821765 3 9 0 2.359728 9.388035 -0.061924 4 8 0 1.085625 8.421221 4.461225 5 7 0 1.126787 11.192974 5.092100 6 7 0 2.133710 10.914624 5.950847 7 7 0 2.715830 12.606093 4.574889 8 7 0 -0.490486 7.381934 6.489620 9 7 0 3.766029 4.254105 11.994225 10 6 0 3.058731 11.785201 5.601469 11 6 0 1.495586 12.200630 4.282506 12 6 0 -0.102795 10.427983 5.112377 13 6 0 -0.055571 9.191720 4.175586 14 6 0 -1.349483 8.336413 4.371342 15 6 0 -1.363226 7.113830 3.443054 16 6 0 -1.475576 7.878469 5.801366 17 6 0 -2.192682 7.231301 8.033131 18 6 0 -0.873241 7.015041 7.765429 19 6 0 2.984000 4.723227 11.281825 20 6 0 0.122008 6.432873 8.683173 21 6 0 -0.114174 6.374084 10.060768 22 6 0 0.817815 5.812357 10.915238 23 6 0 2.013694 5.303880 10.399551 24 6 0 2.264854 5.364946 9.026436 25 6 0 1.323792 5.925842 8.179846 26 6 0 0.065314 9.651160 2.725982 27 6 0 1.174693 9.300931 1.960733 28 6 0 1.276520 9.742009 0.653128 29 6 0 0.310456 10.530614 0.055144 30 6 0 -0.801521 10.887498 0.807249 31 6 0 -0.900501 10.445501 2.113016 32 1 0 4.012375 11.835256 6.107932 33 1 0 0.851198 12.602866 3.514244 34 1 0 0.925573 7.985635 5.320487 35 1 0 -2.207846 8.969396 4.137416 36 1 0 -2.742841 7.006194 8.933915 37 1 0 -1.027372 6.785436 10.475275 38 1 0 0.628367 5.772749 11.981485 39 1 0 3.192752 4.971163 8.628320 40 1 0 1.513396 5.968288 7.114597 41 1 0 1.952434 8.686496 2.392879 42 1 0 0.429434 10.854626 -0.971493 43 1 0 -1.592422 11.502746 0.395417 44 1 0 -0.928556 11.082695 4.834588 45 1 0 -0.245182 10.104470 6.142793 46 1 0 -0.478104 6.499640 3.616346 47 1 0 -2.251526 6.506141 3.627327 48 1 0 -1.372653 7.422602 2.396454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910695 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650612 4.233874 4.797598 0.000000 5 N 5.476912 3.880709 5.598385 2.842941 0.000000 6 N 5.963152 5.183625 6.207654 3.087801 1.352338 7 N 7.660964 5.338433 5.655328 4.492621 2.188486 8 N 2.551573 5.245156 7.420977 2.771034 4.369515 9 N 9.342947 12.664985 13.178985 9.016402 10.136707 10 C 7.242518 5.851135 6.189428 4.063209 2.083890 11 C 6.630860 4.031972 5.247047 3.805777 1.344183 12 C 4.116110 2.997933 5.823994 2.421454 1.448273 13 C 4.044527 2.870584 4.881465 1.406267 2.498597 14 C 2.846558 2.994220 5.875202 2.438242 3.848551 15 C 3.699053 3.806319 5.596183 2.956825 5.055584 16 C 1.735330 4.215984 7.167044 2.941141 4.273323 17 C 1.718774 6.327716 9.534456 4.992165 5.946712 18 C 2.540405 6.335994 8.794922 4.090508 5.348076 19 C 8.188605 11.554280 12.281319 7.987463 9.144373 20 C 3.985330 7.619280 9.498268 4.765178 6.046812 21 C 4.700652 8.699063 10.847719 6.081543 7.032023 22 C 6.073184 9.922660 11.647363 6.966504 7.934446 23 C 6.759170 10.192551 11.235769 6.770733 7.977284 24 C 6.291677 9.293650 9.939443 5.618945 7.123209 25 C 4.977414 7.977879 8.999262 4.484616 6.108655 26 C 5.271429 2.370688 3.620220 2.358994 3.017024 27 C 6.426982 3.619180 2.345856 2.652222 3.658905 28 C 7.589225 4.071283 1.345338 4.035162 4.672494 29 C 7.832706 3.614266 2.349193 4.946107 5.145487 30 C 6.919360 2.344028 3.605184 4.795351 4.708677 31 C 5.605980 1.357526 4.059273 3.681915 3.680157 32 H 8.027238 6.925398 6.840121 4.788857 3.125870 33 H 6.817608 3.433960 5.039819 4.293936 2.133864 34 H 4.129607 4.774443 5.744029 0.976566 3.221750 35 H 2.845341 2.276341 6.218717 3.354444 4.120133 36 H 2.454348 7.240260 10.612941 6.055114 6.874786 37 H 4.424466 8.703797 11.370072 6.580983 7.283224 38 H 6.770435 10.780645 12.692975 7.986100 8.780141 39 H 7.115404 9.736992 9.783815 5.805821 7.448758 40 H 4.918655 7.365335 7.994585 3.638715 5.615808 41 H 6.570628 4.507643 2.585363 2.258271 3.774907 42 H 8.864406 4.503506 2.589255 5.988863 6.112932 43 H 7.354132 2.554271 4.505625 5.761816 5.435889 44 H 4.186249 2.294825 6.136816 3.358537 2.074345 45 H 3.532797 3.821741 6.767374 2.726178 2.042326 46 H 4.196411 4.643697 5.470447 2.617545 5.175027 47 H 3.436245 4.390959 6.571115 3.936940 5.960282 48 H 4.593224 3.475732 4.882337 3.362090 5.265872 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433575 6.421721 0.000000 9 N 9.140536 11.220747 7.629017 0.000000 10 C 1.317434 1.358423 5.724903 9.903787 0.000000 11 C 2.200994 1.318668 5.660006 11.303662 2.087024 12 C 2.437582 3.602458 3.365341 10.022196 3.475126 13 C 3.303468 4.415660 2.969720 10.005788 4.296296 14 C 4.612444 5.899014 2.477097 10.046992 5.730593 15 C 5.741395 6.934313 3.180428 10.373515 6.784848 16 C 4.718848 6.436036 1.300248 8.886053 5.988527 17 C 6.051483 8.058618 2.302734 7.749851 7.363988 18 C 5.247972 7.370267 1.381593 6.857718 6.549622 19 C 8.214361 10.353477 6.488914 1.157220 9.063305 20 C 5.621267 7.855861 2.467294 5.384142 6.838761 21 C 6.523875 8.771644 3.729674 4.825820 7.696289 22 C 7.239468 9.484585 4.874558 3.504900 8.302573 23 C 7.161412 9.367070 5.086923 2.591465 8.131495 24 C 6.346288 8.511984 4.253889 3.506461 7.319857 25 C 5.523799 7.717464 2.875530 4.827909 6.632506 26 C 4.034149 4.378964 4.429816 11.345652 4.667237 27 C 4.409617 4.486983 5.192898 11.526336 4.793345 28 C 5.493235 5.065057 6.538877 12.842711 5.642428 29 C 6.183124 5.524629 7.208202 13.923979 6.315751 30 C 5.922239 5.433272 6.683941 13.784515 6.220287 31 C 4.914821 4.879224 5.358006 12.559785 5.444228 32 H 2.098004 2.150684 6.344567 9.601197 1.080948 33 H 3.229866 2.145189 6.157200 12.251863 3.146155 34 H 3.230469 5.010945 1.933017 8.156671 4.366465 35 H 5.091321 6.136736 3.316960 10.938491 6.148906 36 H 6.924975 8.953048 3.344975 7.700966 8.222065 37 H 6.892973 9.094293 4.065648 5.629523 8.089986 38 H 8.066817 10.291247 5.831113 3.485881 9.097299 39 H 6.604178 8.657362 4.894088 3.488859 7.457271 40 H 5.119115 7.208080 2.530718 5.641237 6.205972 41 H 4.201970 4.550515 4.945001 10.729449 4.595749 42 H 7.129302 6.249607 8.280945 14.926808 7.140238 43 H 6.715113 6.102982 7.438728 14.689729 6.986843 44 H 3.263703 3.958502 4.077582 10.951218 4.120689 45 H 2.520381 4.181392 2.755479 9.195425 3.746162 46 H 5.635916 6.957642 3.005711 9.656290 6.662362 47 H 6.638055 7.923505 3.472895 10.549295 7.743678 48 H 6.092824 6.951967 4.187348 11.338546 6.995823 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386895 1.551823 0.000000 14 C 4.799425 2.545197 1.563355 0.000000 15 C 5.895168 3.919047 2.562067 1.535127 0.000000 16 C 5.460386 2.976450 2.526699 1.506845 2.481719 17 C 7.236348 4.808036 4.826090 3.916753 4.665898 18 C 6.680751 4.390951 4.277089 3.673236 4.351180 19 C 10.349754 8.951795 8.927769 8.921265 9.276836 20 C 7.383739 5.363024 5.287827 4.937676 5.488940 21 C 8.362314 6.396938 6.525173 6.143802 6.775064 22 C 9.233772 7.471595 7.589850 7.341024 7.892041 23 C 9.233192 7.660951 7.624624 7.539663 7.941810 24 C 8.356029 6.823487 6.599948 6.600224 6.884454 25 C 7.388622 5.631501 5.348150 5.240416 5.573920 26 C 3.311833 2.515273 1.525467 2.537207 2.998826 27 C 3.728519 3.582608 2.535950 3.621158 3.663565 28 C 4.389213 4.717836 3.805916 4.764106 4.653952 29 C 4.697240 5.075127 4.347948 5.118542 5.094463 30 C 4.367886 4.385602 3.844190 4.417132 4.637192 31 C 3.678097 3.103677 2.557356 3.122479 3.617063 32 H 3.130481 4.461634 5.222110 6.633790 7.634823 33 H 1.080397 2.862560 3.591033 4.876498 5.919312 34 H 4.378185 2.658180 1.930824 2.489940 3.086000 35 H 4.917045 2.740303 2.164064 1.091867 2.153751 36 H 8.159782 5.769111 5.885546 4.952576 5.662551 37 H 8.604652 6.548562 6.813273 6.306131 7.047891 38 H 10.066976 8.330093 8.549222 8.270341 8.869596 39 H 8.604165 7.280067 6.942013 7.076629 7.227374 40 H 6.845665 5.148771 4.635726 4.618392 4.802858 41 H 4.016035 3.827848 2.732285 3.865169 3.817034 42 H 5.527468 6.121990 5.430737 6.168616 6.057674 43 H 5.013211 5.061997 4.689608 5.088483 5.348196 44 H 2.725993 1.089814 2.184531 2.816708 4.228143 45 H 3.299217 1.089354 2.176918 2.735607 4.181212 46 H 6.069638 4.220290 2.781830 2.168653 1.091192 47 H 6.848161 4.712034 3.512142 2.171897 1.091935 48 H 5.883326 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717955 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434245 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160095 3.753843 2.486976 3.718178 1.398108 26 C 3.869724 6.254605 5.764203 10.295907 6.771167 27 C 4.878297 7.245453 6.566111 10.540954 7.384111 28 C 6.127902 8.532495 7.914712 11.877410 8.761558 29 C 6.575930 8.988850 8.556219 12.919440 9.553527 30 C 5.869396 8.216841 7.963501 12.729696 9.095426 31 C 4.530375 6.859196 6.612003 11.484809 7.766188 32 H 6.772574 7.962759 7.060525 8.854811 7.138106 33 H 5.741492 7.651095 7.229803 11.268224 8.081977 34 H 2.451173 4.201306 3.186774 7.100562 3.790046 35 H 2.120158 4.265888 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597070 2.932393 37 H 4.820895 2.742410 2.723920 4.581957 2.158009 38 H 6.859629 5.067069 4.644700 2.672083 3.401621 39 H 6.183639 5.870721 4.631880 2.673226 3.401334 40 H 3.782502 4.021681 2.686133 4.591149 2.147611 41 H 4.901219 7.149267 6.296229 9.786981 6.927992 42 H 7.639254 10.054214 9.631884 13.937850 10.623511 43 H 6.509479 8.771558 8.658741 13.616879 9.865585 44 H 3.391306 5.163519 5.013851 9.864979 6.126674 45 H 2.566227 3.952370 3.545698 8.111414 4.479841 46 H 2.769555 4.794068 4.199602 8.596591 5.102678 47 H 2.685485 4.465471 4.391189 9.443562 5.585751 48 H 3.436835 5.699225 5.407533 10.257527 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035579 9.075604 9.032092 7.931287 6.723570 27 C 8.708512 9.616687 9.375179 8.161163 7.077487 28 C 10.088640 10.998340 10.734672 9.499883 8.439008 29 C 10.842950 11.851625 11.714372 10.535078 9.393698 30 C 10.318478 11.425881 11.450523 10.366112 9.137296 31 C 8.964459 10.094442 10.178186 9.144774 7.885508 32 H 7.904285 8.342105 8.066696 7.310021 6.814872 33 H 9.087720 10.044245 10.101190 9.207072 8.159280 34 H 5.113555 6.002999 5.845743 4.732414 3.546444 35 H 6.797441 8.066002 8.394745 7.543183 6.170651 36 H 2.929036 4.246076 5.260284 5.270604 4.274727 37 H 1.083954 2.131940 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271315 9.065244 8.692102 7.425253 6.442468 42 H 11.919797 12.917806 12.752305 11.552659 10.432631 43 H 11.041169 12.200672 12.309049 11.271453 10.010170 44 H 7.081469 8.234111 8.545195 7.775739 6.546523 45 H 5.411421 6.506030 6.802071 6.089233 4.906343 46 H 6.455911 7.444836 7.324668 6.170933 4.939798 47 H 6.780478 7.938252 8.093241 7.130946 5.817653 48 H 7.837402 8.942076 8.944601 7.837223 6.554291 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638010 5.628011 6.451471 7.214051 7.222818 33 H 3.154606 3.663444 4.068340 4.068414 3.605799 34 H 3.200855 3.616629 4.999225 5.880401 5.636753 35 H 2.761196 4.036016 4.987785 5.044223 4.092295 36 H 7.308900 8.320947 9.602677 10.028795 9.212815 37 H 8.334139 9.147361 10.513031 11.153262 10.504697 38 H 10.051041 10.637763 12.021099 12.844296 12.372098 39 H 8.156030 8.202205 9.488762 10.616707 10.588975 40 H 5.909350 6.146831 7.486498 8.491039 8.327071 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735561 3.982133 4.913697 4.968201 4.034068 45 H 3.460707 4.489025 5.708186 6.127789 5.421317 46 H 3.319658 3.649660 4.729940 5.436243 5.220051 47 H 4.008905 4.725184 5.635940 5.959918 5.408479 48 H 2.672603 3.194830 3.928989 4.239614 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.482834 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996799 4.958515 0.000000 35 H 2.825992 7.126517 4.790427 3.490810 0.000000 36 H 7.857972 8.771486 8.579784 5.241511 5.210258 37 H 9.129050 8.365011 9.264312 5.641481 6.806736 38 H 11.025368 9.094181 10.880916 7.025247 8.932641 39 H 9.443108 7.357982 9.480482 5.016862 8.082112 40 H 7.133593 6.455972 7.577511 2.762979 5.631864 41 H 3.363282 5.287691 4.219969 3.180651 4.520108 42 H 3.383830 7.994833 4.832810 6.932984 6.050644 43 H 2.132291 8.009815 4.112009 6.554897 4.560610 44 H 2.795310 5.157573 2.687332 3.642208 2.566840 45 H 4.096932 4.596045 3.788576 2.556622 3.026876 46 H 4.243612 7.405485 6.247146 2.661312 3.059937 47 H 4.431362 8.590072 6.841765 3.892256 2.515894 48 H 3.072651 7.889557 5.747181 3.761491 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282197 4.950987 4.296781 0.000000 40 H 4.743704 4.291549 4.950567 2.471002 0.000000 41 H 8.225217 8.821474 10.108632 7.363614 5.465897 42 H 11.090125 12.235566 13.915627 11.593424 9.509791 43 H 9.718456 11.143421 13.114943 11.547301 9.242494 44 H 6.059206 7.091795 9.038677 8.290260 6.108906 45 H 4.860862 5.513456 7.322378 6.659435 4.598369 46 H 5.801911 6.886819 8.469250 6.397758 4.060316 47 H 5.352693 6.962109 8.866996 7.550249 5.159940 48 H 6.692474 8.111260 9.929698 8.104852 5.718844 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472563 5.967137 4.508148 0.000000 45 H 4.571873 7.185465 6.066511 1.770685 0.000000 46 H 3.490949 6.390446 6.053690 4.763551 4.408172 47 H 4.893986 6.873574 5.987130 4.914528 4.827107 48 H 3.557196 5.135112 4.549727 4.420181 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302375 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781683021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000003 -0.000007 0.000009 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3626 726. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000175 -0.000000118 2 9 0.000000135 0.000000751 0.000000426 3 9 -0.000000023 0.000000674 0.000000211 4 8 -0.000000155 0.000000108 -0.000000128 5 7 0.000000506 -0.000000362 0.000000758 6 7 0.000000029 -0.000000257 0.000000178 7 7 0.000000683 -0.000000166 0.000000612 8 7 -0.000000084 -0.000000112 -0.000000164 9 7 -0.000000415 -0.000001515 -0.000000647 10 6 0.000000305 -0.000000208 0.000000537 11 6 0.000000384 0.000000106 0.000000474 12 6 0.000000296 0.000000448 0.000000411 13 6 0.000000172 -0.000000010 0.000000152 14 6 -0.000000046 0.000000426 -0.000000090 15 6 -0.000000175 0.000000453 -0.000000289 16 6 -0.000000085 0.000000263 -0.000000097 17 6 -0.000000074 -0.000000155 -0.000000107 18 6 -0.000000208 -0.000000177 -0.000000238 19 6 -0.000000519 -0.000001190 -0.000000710 20 6 -0.000000211 -0.000000503 -0.000000460 21 6 -0.000000209 -0.000000684 -0.000000224 22 6 -0.000000344 -0.000000902 -0.000000375 23 6 -0.000000289 -0.000001039 -0.000000543 24 6 -0.000000334 -0.000000852 -0.000000498 25 6 -0.000000362 -0.000000536 -0.000000427 26 6 0.000000148 0.000000473 0.000000179 27 6 -0.000000109 0.000000508 0.000000273 28 6 0.000000322 0.000000637 -0.000000073 29 6 0.000000151 0.000000864 0.000000436 30 6 0.000000166 0.000000897 0.000000448 31 6 0.000000453 0.000000581 0.000000162 32 1 0.000000367 -0.000000548 0.000000548 33 1 0.000000463 0.000000231 0.000000599 34 1 -0.000000108 0.000000033 -0.000000130 35 1 0.000000101 0.000000490 0.000000108 36 1 -0.000000208 -0.000000195 -0.000000227 37 1 -0.000000181 -0.000000621 -0.000000279 38 1 -0.000000285 -0.000001068 -0.000000470 39 1 -0.000000431 -0.000000866 -0.000000595 40 1 -0.000000308 -0.000000435 -0.000000410 41 1 0.000000033 0.000000273 0.000000044 42 1 0.000000264 0.000001019 0.000000348 43 1 0.000000348 0.000001040 0.000000481 44 1 0.000000365 0.000000229 0.000000473 45 1 0.000000172 -0.000000039 0.000000202 46 1 -0.000000259 0.000000411 -0.000000310 47 1 -0.000000246 0.000000630 -0.000000308 48 1 -0.000000158 0.000000719 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000061 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.73D-11 DEPred=-1.97D-11 R=-8.78D-01 Trust test=-8.78D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-6.41462372D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55555 -0.00000 0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 R18 2.93252 0.00000 0.00000 0.00000 0.00000 2.93252 R19 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R20 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R21 2.95431 -0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R26 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R27 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R31 2.78483 0.00000 0.00000 -0.00000 -0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R37 2.64198 0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 0.00000 0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 0.00000 -0.00000 -0.00000 1.96094 A9 2.00700 0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 0.00000 -0.00000 -0.00000 1.85571 A18 1.92600 -0.00000 0.00000 0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 0.00000 0.00000 -0.00000 -0.00000 1.89703 A21 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86892 -0.00000 0.00000 -0.00000 -0.00000 1.86892 A24 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A25 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A26 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A27 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 A28 1.93302 -0.00000 0.00000 -0.00000 -0.00000 1.93302 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A31 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 -0.00000 -0.00000 1.93338 A36 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A37 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A38 1.88841 0.00000 0.00000 0.00000 0.00000 1.88841 A39 1.98314 -0.00000 0.00000 -0.00000 -0.00000 1.98314 A40 2.14052 0.00000 0.00000 0.00000 0.00000 2.14052 A41 2.15916 -0.00000 0.00000 -0.00000 -0.00000 2.15916 A42 1.92826 -0.00000 0.00000 -0.00000 -0.00000 1.92826 A43 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08620 -0.00000 0.00000 -0.00000 -0.00000 2.08620 A47 2.20667 0.00000 0.00000 -0.00000 -0.00000 2.20667 A48 2.11279 0.00000 0.00000 0.00000 0.00000 2.11279 A49 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A50 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A51 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A52 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A53 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A54 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A55 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A56 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A57 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A59 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A60 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08341 -0.00000 0.00000 -0.00000 -0.00000 2.08341 A65 2.09255 -0.00000 0.00000 0.00000 0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A68 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A69 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A70 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A71 2.10119 -0.00000 0.00000 -0.00000 -0.00000 2.10119 A72 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07446 A74 2.13997 -0.00000 0.00000 -0.00000 -0.00000 2.13997 A75 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 A76 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A77 2.12268 0.00000 0.00000 -0.00000 -0.00000 2.12268 A78 2.07911 -0.00000 0.00000 -0.00000 -0.00000 2.07911 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A81 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A82 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05338 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 0.00000 0.00000 0.00000 0.00000 3.14253 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D4 -3.11388 0.00000 0.00000 0.00000 0.00000 -3.11388 D5 1.25574 -0.00000 0.00000 0.00000 0.00000 1.25575 D6 -0.85315 -0.00000 0.00000 0.00000 0.00000 -0.85315 D7 -2.95112 -0.00000 0.00000 0.00000 0.00000 -2.95111 D8 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D9 3.11652 0.00000 0.00000 0.00000 0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D11 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D12 -3.11436 -0.00000 0.00000 -0.00000 -0.00000 -3.11436 D13 0.03545 -0.00000 0.00000 -0.00000 -0.00000 0.03544 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.57261 -0.00000 0.00000 -0.00002 -0.00002 2.57259 D16 0.53221 -0.00000 0.00000 -0.00002 -0.00002 0.53219 D17 1.54114 -0.00000 0.00000 -0.00002 -0.00002 1.54113 D18 -0.60138 -0.00000 0.00000 -0.00002 -0.00002 -0.60140 D19 -2.64178 -0.00000 0.00000 -0.00002 -0.00002 -2.64180 D20 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D24 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D25 3.13497 -0.00000 0.00000 -0.00000 -0.00000 3.13497 D26 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D27 -3.12027 0.00000 0.00000 0.00000 0.00000 -3.12027 D28 0.01270 -0.00000 0.00000 0.00000 0.00000 0.01270 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-3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13840 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.629198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976558 7.927010 6.670889 2 9 0 -1.997753 10.815098 2.821752 3 9 0 2.359735 9.388033 -0.061918 4 8 0 1.085623 8.421234 4.461231 5 7 0 1.126780 11.192980 5.092106 6 7 0 2.133682 10.914644 5.950880 7 7 0 2.715839 12.606085 4.574904 8 7 0 -0.490484 7.381938 6.489620 9 7 0 3.766033 4.254088 11.994211 10 6 0 3.058714 11.785211 5.601507 11 6 0 1.495600 12.200619 4.282500 12 6 0 -0.102806 10.427995 5.112371 13 6 0 -0.055575 9.191727 4.175585 14 6 0 -1.349484 8.336417 4.371342 15 6 0 -1.363224 7.113833 3.443056 16 6 0 -1.475576 7.878474 5.801368 17 6 0 -2.192678 7.231305 8.033134 18 6 0 -0.873237 7.015045 7.765430 19 6 0 2.984004 4.723215 11.281814 20 6 0 0.122012 6.432875 8.683171 21 6 0 -0.114158 6.374102 10.060769 22 6 0 0.817831 5.812371 10.915236 23 6 0 2.013699 5.303873 10.399542 24 6 0 2.264847 5.364922 9.026425 25 6 0 1.323786 5.925822 8.179838 26 6 0 0.065312 9.651160 2.725980 27 6 0 1.174694 9.300933 1.960736 28 6 0 1.276524 9.742005 0.653128 29 6 0 0.310458 10.530604 0.055139 30 6 0 -0.801524 10.887486 0.807238 31 6 0 -0.900505 10.445495 2.113007 32 1 0 4.012345 11.835274 6.107993 33 1 0 0.851230 12.602842 3.514215 34 1 0 0.925570 7.985648 5.320492 35 1 0 -2.207849 8.969397 4.137416 36 1 0 -2.742836 7.006197 8.933919 37 1 0 -1.027347 6.785471 10.475279 38 1 0 0.628392 5.772776 11.981485 39 1 0 3.192736 4.971123 8.628304 40 1 0 1.513381 5.968256 7.114586 41 1 0 1.952437 8.686503 2.392887 42 1 0 0.429437 10.854612 -0.971499 43 1 0 -1.592426 11.502729 0.395402 44 1 0 -0.928561 11.082709 4.834571 45 1 0 -0.245205 10.104486 6.142787 46 1 0 -0.478099 6.499646 3.616348 47 1 0 -2.251522 6.506140 3.627331 48 1 0 -1.372653 7.422604 2.396456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910700 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650609 4.233874 4.797597 0.000000 5 N 5.476906 3.880722 5.598390 2.842934 0.000000 6 N 5.963130 5.183638 6.207687 3.087811 1.352337 7 N 7.660958 5.338457 5.655332 4.492606 2.188486 8 N 2.551573 5.245160 7.420972 2.771031 4.369511 9 N 9.342946 12.664995 13.178972 9.016401 10.136712 10 C 7.242499 5.851155 6.189461 4.063209 2.083890 11 C 6.630862 4.031993 5.247031 3.805756 1.344183 12 C 4.116109 2.997934 5.823993 2.421454 1.448272 13 C 4.044526 2.870585 4.881464 1.406266 2.498597 14 C 2.846559 2.994219 5.875203 2.438242 3.848550 15 C 3.699055 3.806313 5.596182 2.956827 5.055583 16 C 1.735330 4.215987 7.167043 2.941138 4.273319 17 C 1.718774 6.327723 9.534453 4.992161 5.946706 18 C 2.540405 6.336000 8.794917 4.090505 5.348071 19 C 8.188604 11.554289 12.281307 7.987462 9.144377 20 C 3.985330 7.619286 9.498260 4.765175 6.046810 21 C 4.700653 8.699066 10.847706 6.081534 7.032008 22 C 6.073185 9.922665 11.647349 6.966496 7.934435 23 C 6.759169 10.192559 11.235758 6.770732 7.977286 24 C 6.291675 9.293662 9.939437 5.618951 7.123224 25 C 4.977412 7.977890 8.999258 4.484622 6.108670 26 C 5.271430 2.370688 3.620220 2.358993 3.017030 27 C 6.426982 3.619180 2.345856 2.652221 3.658909 28 C 7.589226 4.071283 1.345338 4.035161 4.672501 29 C 7.832708 3.614266 2.349193 4.946106 5.145498 30 C 6.919364 2.344028 3.605184 4.795350 4.708690 31 C 5.605983 1.357526 4.059273 3.681914 3.680169 32 H 8.027213 6.925419 6.840169 4.788862 3.125869 33 H 6.817621 3.433983 5.039773 4.293906 2.133864 34 H 4.129602 4.774443 5.744027 0.976566 3.221742 35 H 2.845341 2.276341 6.218721 3.354444 4.120133 36 H 2.454348 7.240267 10.612938 6.055111 6.874780 37 H 4.424468 8.703796 11.370056 6.580968 7.283197 38 H 6.770437 10.780648 12.692958 7.986088 8.780122 39 H 7.115401 9.737006 9.783811 5.805833 7.448784 40 H 4.918651 7.365349 7.994586 3.638732 5.615837 41 H 6.570626 4.507643 2.585363 2.258270 3.774906 42 H 8.864409 4.503506 2.589255 5.988862 6.112944 43 H 7.354137 2.554271 4.505625 5.761816 5.435904 44 H 4.186262 2.294826 6.136809 3.358537 2.074346 45 H 3.532787 3.821736 6.767376 2.726183 2.042325 46 H 4.196413 4.643690 5.470441 2.617547 5.175025 47 H 3.436248 4.390954 6.571115 3.936941 5.960281 48 H 4.593225 3.475722 4.882340 3.362094 5.265874 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433565 6.421710 0.000000 9 N 9.140537 11.220734 7.629017 0.000000 10 C 1.317434 1.358422 5.724890 9.903776 0.000000 11 C 2.200994 1.318668 5.660000 11.303659 2.087024 12 C 2.437581 3.602458 3.365349 10.022213 3.475125 13 C 3.303477 4.415657 2.969721 10.005792 4.296302 14 C 4.612444 5.899013 2.477098 10.046992 5.730593 15 C 5.741402 6.934311 3.180426 10.373508 6.784852 16 C 4.718837 6.436030 1.300248 8.886053 5.988516 17 C 6.051459 8.058607 2.302734 7.749850 7.363965 18 C 5.247954 7.370254 1.381593 6.857718 6.549602 19 C 8.214359 10.353463 6.488913 1.157220 9.063292 20 C 5.621253 7.855846 2.467293 5.384142 6.838741 21 C 6.523841 8.771614 3.729673 4.825820 7.696248 22 C 7.239440 9.484556 4.874557 3.504900 8.302535 23 C 7.161407 9.367055 5.086922 2.591465 8.131479 24 C 6.346305 8.511984 4.253890 3.506461 7.319863 25 C 5.523814 7.717465 2.875532 4.827909 6.632511 26 C 4.034169 4.378971 4.429816 11.345652 4.667257 27 C 4.409645 4.486985 5.192894 11.526330 4.793369 28 C 5.493266 5.065067 6.538874 12.842704 5.642459 29 C 6.183154 5.524649 7.208200 13.923975 6.315786 30 C 5.922264 5.433297 6.683942 13.784517 6.220318 31 C 4.914841 4.879245 5.358007 12.559788 5.444253 32 H 2.098004 2.150684 6.344550 9.601177 1.080948 33 H 3.229866 2.145189 6.157197 12.251861 3.146155 34 H 3.230471 5.010929 1.933012 8.156672 4.366458 35 H 5.091318 6.136741 3.316961 10.938492 6.148907 36 H 6.924948 8.953038 3.344976 7.700965 8.222039 37 H 6.892921 9.094252 4.065645 5.629524 8.089929 38 H 8.066778 10.291210 5.831111 3.485881 9.097250 39 H 6.604214 8.657375 4.894090 3.488859 7.457296 40 H 5.119154 7.208097 2.530722 5.641237 6.205999 41 H 4.201997 4.550506 4.944996 10.729439 4.595769 42 H 7.129333 6.249630 8.280943 14.926802 7.140275 43 H 6.715136 6.103013 7.438729 14.689732 6.986875 44 H 3.263698 3.958504 4.077598 10.951243 4.120687 45 H 2.520374 4.181391 2.755490 9.195453 3.746158 46 H 5.635924 6.957634 3.005709 9.656282 6.662365 47 H 6.638057 7.923503 3.472892 10.549284 7.743679 48 H 6.092837 6.951969 4.187346 11.338540 6.995835 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386888 1.551824 0.000000 14 C 4.799423 2.545198 1.563355 0.000000 15 C 5.895162 3.919048 2.562067 1.535127 0.000000 16 C 5.460383 2.976453 2.526698 1.506845 2.481720 17 C 7.236348 4.808040 4.826090 3.916754 4.665898 18 C 6.680746 4.390958 4.277090 3.673236 4.351179 19 C 10.349750 8.951812 8.927772 8.921265 9.276829 20 C 7.383734 5.363035 5.287828 4.937675 5.488937 21 C 8.362298 6.396939 6.525169 6.143801 6.775064 22 C 9.233758 7.471600 7.589847 7.341022 7.892039 23 C 9.233187 7.660966 7.624627 7.539663 7.941805 24 C 8.356035 6.823511 6.599957 6.600225 6.884445 25 C 7.388629 5.631525 5.348159 5.240417 5.573911 26 C 3.311830 2.515273 1.525467 2.537207 2.998824 27 C 3.728505 3.582608 2.535950 3.621158 3.663564 28 C 4.389204 4.717836 3.805916 4.764107 4.653951 29 C 4.697243 5.075127 4.347947 5.118542 5.094459 30 C 4.367899 4.385602 3.844191 4.417132 4.637187 31 C 3.678109 3.103678 2.557356 3.122478 3.617058 32 H 3.130481 4.461633 5.222118 6.633791 7.634831 33 H 1.080397 2.862560 3.591019 4.876495 5.919298 34 H 4.378167 2.658182 1.930824 2.489939 3.086001 35 H 4.917050 2.740301 2.164063 1.091867 2.153751 36 H 8.159783 5.769115 5.885546 4.952577 5.662551 37 H 8.604627 6.548553 6.813263 6.306128 7.047893 38 H 10.066956 8.330092 8.549216 8.270340 8.869596 39 H 8.604180 7.280099 6.942026 7.076630 7.227363 40 H 6.845683 5.148805 4.635742 4.618394 4.802846 41 H 4.016012 3.827847 2.732284 3.865169 3.817035 42 H 5.527472 6.121990 5.430737 6.168616 6.057670 43 H 5.013231 5.061998 4.689609 5.088483 5.348190 44 H 2.725998 1.089814 2.184532 2.816714 4.228146 45 H 3.299219 1.089354 2.176918 2.735602 4.181211 46 H 6.069625 4.220291 2.781829 2.168653 1.091192 47 H 6.848158 4.712035 3.512142 2.171897 1.091935 48 H 5.883321 4.245125 2.833689 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738139 6.606245 5.700505 0.000000 20 C 3.598171 2.533343 1.473666 4.226923 0.000000 21 C 4.717954 3.027597 2.501118 3.716852 1.398931 22 C 5.973286 4.402619 3.771925 2.452131 2.418947 23 C 6.320350 5.196969 4.266270 1.434245 2.792679 24 C 5.541633 4.933512 3.763056 2.452704 2.418696 25 C 4.160095 3.753841 2.486976 3.718178 1.398108 26 C 3.869724 6.254606 5.764203 10.295907 6.771167 27 C 4.878296 7.245451 6.566108 10.540948 7.384106 28 C 6.127901 8.532494 7.914709 11.877403 8.761554 29 C 6.575930 8.988852 8.556218 12.919436 9.553524 30 C 5.869398 8.216844 7.963502 12.729697 9.095427 31 C 4.530376 6.859200 6.612005 11.484813 7.766190 32 H 6.772560 7.962726 7.060497 8.854789 7.138077 33 H 5.741494 7.651105 7.229806 11.268223 8.081977 34 H 2.451168 4.201300 3.186769 7.100562 3.790042 35 H 2.120158 4.265889 4.331646 9.799378 5.703164 36 H 3.489941 1.079241 2.204732 6.597069 2.932393 37 H 4.820893 2.742415 2.723919 4.581958 2.158009 38 H 6.859628 5.067072 4.644700 2.672083 3.401621 39 H 6.183639 5.870718 4.631880 2.673226 3.401334 40 H 3.782504 4.021677 2.686133 4.591149 2.147611 41 H 4.901217 7.149263 6.296223 9.786971 6.927985 42 H 7.639254 10.054216 9.631882 13.937845 10.623508 43 H 6.509481 8.771563 8.658744 13.616882 9.865588 44 H 3.391319 5.163536 5.013869 9.865003 6.126694 45 H 2.566225 3.952370 3.545707 8.111441 4.479858 46 H 2.769555 4.794069 4.199601 8.596582 5.102674 47 H 2.685485 4.465471 4.391186 9.443552 5.585745 48 H 3.436835 5.699225 5.407532 10.257521 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035574 9.075599 9.032092 7.931292 6.723575 27 C 8.708502 9.616677 9.375173 8.161162 7.077487 28 C 10.088631 10.998331 10.734665 9.499881 8.439007 29 C 10.842944 11.851618 11.714368 10.535078 9.393698 30 C 10.318476 11.425880 11.450525 10.366116 9.137301 31 C 8.964458 10.094442 10.178189 9.144781 7.885515 32 H 7.904231 8.342054 8.066672 7.310024 6.814874 33 H 9.087714 10.044239 10.101189 9.207076 8.159285 34 H 5.113545 6.002991 5.845742 4.732421 3.546451 35 H 6.797441 8.066002 8.394745 7.543185 6.170653 36 H 2.929041 4.246079 5.260284 5.270601 4.274723 37 H 1.083954 2.131940 3.383612 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271302 9.065231 8.692093 7.425249 6.442466 42 H 11.919791 12.917799 12.752301 11.552658 10.432631 43 H 11.041169 12.200673 12.309053 11.271459 10.010176 44 H 7.081482 8.234127 8.545218 7.775769 6.546553 45 H 5.411426 6.506041 6.802096 6.089269 4.906377 46 H 6.455910 7.444834 7.324661 6.170922 4.939788 47 H 6.780478 7.938250 8.093232 7.130931 5.817638 48 H 7.837401 8.942074 8.944596 7.837215 6.554284 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383026 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638035 5.628045 6.451515 7.214096 7.222855 33 H 3.154585 3.663404 4.068302 4.068392 3.605796 34 H 3.200854 3.616628 4.999224 5.880400 5.636752 35 H 2.761198 4.036019 4.987789 5.044227 4.092298 36 H 7.308901 8.320945 9.602676 10.028797 9.212819 37 H 8.334130 9.147348 10.513019 11.153253 10.504691 38 H 10.051034 10.637751 12.021086 12.844288 12.372094 39 H 8.156039 8.202208 9.488763 10.616709 10.588982 40 H 5.909361 6.146838 7.486503 8.491044 8.327079 41 H 2.145403 1.081278 2.144225 3.400274 3.865606 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735557 3.982127 4.913690 4.968194 4.034062 45 H 3.460707 4.489027 5.708187 6.127789 5.421315 46 H 3.319653 3.649655 4.729933 5.436235 5.220042 47 H 4.008903 4.725183 5.635939 5.959916 5.408476 48 H 2.672601 3.194832 3.928989 4.239610 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.482862 0.000000 33 H 3.112251 4.160468 0.000000 34 H 4.435466 4.996796 4.958492 0.000000 35 H 2.825995 7.126517 4.790435 3.490808 0.000000 36 H 7.857976 8.771449 8.579798 5.241505 5.210259 37 H 9.129045 8.364938 9.264301 5.641466 6.806733 38 H 11.025365 9.094115 10.880906 7.025236 8.932640 39 H 9.443118 7.358009 9.480490 5.016874 8.082115 40 H 7.133604 6.456001 7.577522 2.762999 5.631867 41 H 3.363282 5.287722 4.219922 3.180649 4.520109 42 H 3.383830 7.994882 4.832789 6.932983 6.050647 43 H 2.132291 8.009853 4.112019 6.554897 4.560613 44 H 2.795306 5.157569 2.687341 3.642212 2.566844 45 H 4.096930 4.596038 3.788581 2.556630 3.026865 46 H 4.243605 7.405492 6.247123 2.661314 3.059937 47 H 4.431358 8.590075 6.841757 3.892255 2.515895 48 H 3.072643 7.889574 5.747166 3.761493 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708945 2.456762 0.000000 39 H 6.282192 4.950987 4.296781 0.000000 40 H 4.743698 4.291549 4.950567 2.471002 0.000000 41 H 8.225212 8.821457 10.108616 7.363615 5.465902 42 H 11.090127 12.235557 13.915618 11.593424 9.509794 43 H 9.718463 11.143418 13.114942 11.547308 9.242503 44 H 6.059224 7.091798 9.038688 8.290295 6.108942 45 H 4.860862 5.513447 7.322382 6.659479 4.598414 46 H 5.801912 6.886821 8.469249 6.397743 4.060300 47 H 5.352693 6.962114 8.866996 7.550229 5.159919 48 H 6.692474 8.111261 9.929697 8.104843 5.718835 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472558 5.967130 4.508143 0.000000 45 H 4.571877 7.185464 6.066508 1.770685 0.000000 46 H 3.490947 6.390438 6.053681 4.763554 4.408175 47 H 4.893987 6.873572 5.987126 4.914533 4.827103 48 H 3.557201 5.135108 4.549718 4.420180 4.743272 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302371 0.0724397 0.0654547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779618430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000004 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3095 758. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000223 -0.000000051 2 9 0.000000342 0.000000686 0.000000361 3 9 0.000000116 0.000000625 0.000000083 4 8 0.000000067 0.000000060 0.000000034 5 7 0.000000210 0.000000189 0.000000209 6 7 0.000000529 -0.000000447 0.000000423 7 7 0.000000271 -0.000000118 0.000000706 8 7 -0.000000156 -0.000000031 -0.000000142 9 7 -0.000000605 -0.000001372 -0.000000812 10 6 0.000000491 -0.000000433 0.000000473 11 6 0.000000463 0.000000107 0.000000667 12 6 0.000000172 -0.000000085 0.000000245 13 6 0.000000022 0.000000384 0.000000104 14 6 -0.000000021 0.000000387 0.000000011 15 6 -0.000000197 0.000000559 -0.000000174 16 6 -0.000000070 0.000000077 -0.000000092 17 6 -0.000000151 -0.000000094 -0.000000253 18 6 -0.000000142 -0.000000274 -0.000000231 19 6 -0.000000058 -0.000001490 -0.000000303 20 6 -0.000000262 -0.000000487 -0.000000242 21 6 -0.000000274 -0.000000693 -0.000000482 22 6 -0.000000470 -0.000000894 -0.000000426 23 6 -0.000000479 -0.000000921 -0.000000601 24 6 -0.000000339 -0.000000739 -0.000000721 25 6 -0.000000313 -0.000000521 -0.000000428 26 6 0.000000117 0.000000476 0.000000181 27 6 0.000000199 0.000000423 -0.000000000 28 6 0.000000004 0.000000669 0.000000346 29 6 0.000000255 0.000000871 0.000000265 30 6 0.000000326 0.000000889 0.000000336 31 6 0.000000035 0.000000768 0.000000404 32 1 0.000000441 -0.000000577 0.000000472 33 1 0.000000490 0.000000271 0.000000731 34 1 -0.000000040 -0.000000099 -0.000000054 35 1 0.000000014 0.000000540 0.000000074 36 1 -0.000000131 -0.000000175 -0.000000235 37 1 -0.000000174 -0.000000690 -0.000000272 38 1 -0.000000298 -0.000001130 -0.000000393 39 1 -0.000000350 -0.000000837 -0.000000570 40 1 -0.000000275 -0.000000374 -0.000000405 41 1 -0.000000023 0.000000305 0.000000000 42 1 0.000000237 0.000001028 0.000000391 43 1 0.000000326 0.000001062 0.000000502 44 1 0.000000270 0.000000255 0.000000379 45 1 0.000000198 -0.000000045 0.000000307 46 1 -0.000000249 0.000000383 -0.000000325 47 1 -0.000000259 0.000000598 -0.000000311 48 1 -0.000000146 0.000000690 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000094 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 1.96D-11 DEPred=-1.63D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.06625825D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 -0.00000 0.00000 -0.00000 -0.00000 2.18683 R16 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 -0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 0.00000 0.00000 2.95431 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90097 -0.00000 0.00000 -0.00000 -0.00000 2.90097 R24 2.84753 0.00000 0.00000 -0.00000 -0.00000 2.84752 R25 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 -0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 0.00000 0.00000 0.00000 0.00000 2.71033 R33 2.64360 -0.00000 0.00000 -0.00000 -0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 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1.86513 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 0.00000 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D122 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.642754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976564 7.926997 6.670880 2 9 0 -1.997737 10.815116 2.821777 3 9 0 2.359721 9.388032 -0.061930 4 8 0 1.085625 8.421208 4.461220 5 7 0 1.126796 11.192967 5.092096 6 7 0 2.133735 10.914605 5.950820 7 7 0 2.715826 12.606099 4.574880 8 7 0 -0.490488 7.381932 6.489621 9 7 0 3.766027 4.254124 11.994239 10 6 0 3.058749 11.785189 5.601439 11 6 0 1.495578 12.200638 4.282512 12 6 0 -0.102785 10.427974 5.112382 13 6 0 -0.055568 9.191714 4.175585 14 6 0 -1.349483 8.336412 4.371341 15 6 0 -1.363231 7.113831 3.443052 16 6 0 -1.475578 7.878466 5.801365 17 6 0 -2.192687 7.231291 8.033126 18 6 0 -0.873244 7.015036 7.765428 19 6 0 2.983999 4.723242 11.281836 20 6 0 0.122004 6.432872 8.683175 21 6 0 -0.114189 6.374065 10.060767 22 6 0 0.817800 5.812343 10.915240 23 6 0 2.013692 5.303889 10.399558 24 6 0 2.264863 5.364973 9.026446 25 6 0 1.323801 5.925863 8.179853 26 6 0 0.065316 9.651159 2.725983 27 6 0 1.174690 9.300927 1.960730 28 6 0 1.276516 9.742009 0.653126 29 6 0 0.310454 10.530621 0.055148 30 6 0 -0.801519 10.887508 0.807257 31 6 0 -0.900498 10.445507 2.113023 32 1 0 4.012402 11.835238 6.107885 33 1 0 0.851174 12.602886 3.514269 34 1 0 0.925575 7.985624 5.320482 35 1 0 -2.207844 8.969399 4.137417 36 1 0 -2.742848 7.006182 8.933909 37 1 0 -1.027397 6.785400 10.475270 38 1 0 0.628343 5.772722 11.981485 39 1 0 3.192770 4.971208 8.628335 40 1 0 1.513414 5.968323 7.114606 41 1 0 1.952430 8.686487 2.392871 42 1 0 0.429431 10.854636 -0.971488 43 1 0 -1.592418 11.502761 0.395430 44 1 0 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6.327715 9.534458 4.992169 5.946721 18 C 2.540406 6.335991 8.794925 4.090511 5.348081 19 C 8.188606 11.554273 12.281328 7.987464 9.144366 20 C 3.985331 7.619275 9.498274 4.765181 6.046813 21 C 4.700651 8.699062 10.847729 6.081553 7.032038 22 C 6.073183 9.922658 11.647375 6.966512 7.934456 23 C 6.759170 10.192544 11.235778 6.770735 7.977279 24 C 6.291678 9.293640 9.939446 5.618939 7.123189 25 C 4.977416 7.977869 8.999263 4.484609 6.108637 26 C 5.271430 2.370688 3.620220 2.358994 3.017019 27 C 6.426983 3.619180 2.345856 2.652222 3.658902 28 C 7.589224 4.071282 1.345339 4.035162 4.672489 29 C 7.832705 3.614266 2.349193 4.946107 5.145480 30 C 6.919359 2.344028 3.605184 4.795351 4.708668 31 C 5.605980 1.357526 4.059273 3.681915 3.680149 32 H 8.027263 6.925383 6.840088 4.788855 3.125870 33 H 6.817603 3.433943 5.039861 4.293962 2.133865 34 H 4.129612 4.774443 5.744030 0.976566 3.221754 35 H 2.845341 2.276341 6.218715 3.354444 4.120132 36 H 2.454348 7.240258 10.612942 6.055118 6.874797 37 H 4.424464 8.703800 11.370086 6.580998 7.283252 38 H 6.770434 10.780644 12.692989 7.986111 8.780159 39 H 7.115406 9.736979 9.783814 5.805809 7.448726 40 H 4.918658 7.365322 7.994581 3.638696 5.615775 41 H 6.570629 4.507643 2.585363 2.258271 3.774908 42 H 8.864405 4.503506 2.589255 5.988863 6.112924 43 H 7.354130 2.554271 4.505625 5.761816 5.435878 44 H 4.186247 2.294826 6.136823 3.358538 2.074344 45 H 3.532811 3.821745 6.767372 2.726174 2.042327 46 H 4.196405 4.643701 5.470449 2.617543 5.175030 47 H 3.436237 4.390962 6.571114 3.936939 5.960283 48 H 4.593219 3.475738 4.882335 3.362086 5.265870 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433580 6.421729 0.000000 9 N 9.140530 11.220752 7.629018 0.000000 10 C 1.317434 1.358423 5.724912 9.903791 0.000000 11 C 2.200994 1.318668 5.660009 11.303660 2.087024 12 C 2.437583 3.602458 3.365334 10.022179 3.475126 13 C 3.303461 4.415663 2.969718 10.005784 4.296293 14 C 4.612444 5.899016 2.477098 10.046994 5.730594 15 C 5.741390 6.934317 3.180432 10.373525 6.784845 16 C 4.718858 6.436043 1.300248 8.886054 5.988536 17 C 6.051507 8.058631 2.302734 7.749852 7.364011 18 C 5.247987 7.370279 1.381593 6.857719 6.549639 19 C 8.214357 10.353483 6.488915 1.157220 9.063311 20 C 5.621277 7.855872 2.467294 5.384143 6.838776 21 C 6.523905 8.771670 3.729676 4.825820 7.696324 22 C 7.239491 9.484608 4.874560 3.504900 8.302603 23 C 7.161412 9.367077 5.086923 2.591465 8.131503 24 C 6.346266 8.511975 4.253888 3.506461 7.319844 25 C 5.523779 7.717456 2.875529 4.827910 6.632493 26 C 4.034133 4.378961 4.429816 11.345651 4.667223 27 C 4.409596 4.486985 5.192900 11.526341 4.793328 28 C 5.493211 5.065055 6.538879 12.842717 5.642405 29 C 6.183101 5.524617 7.208203 13.923982 6.315727 30 C 5.922220 5.433255 6.683941 13.784514 6.220264 31 C 4.914805 4.879211 5.358005 12.559781 5.444210 32 H 2.098004 2.150684 6.344578 9.601205 1.080948 33 H 3.229866 2.145188 6.157202 12.251860 3.146155 34 H 3.230465 5.010959 1.933019 8.156672 4.366470 35 H 5.091322 6.136733 3.316960 10.938491 6.148905 36 H 6.925002 8.953063 3.344975 7.700967 8.222091 37 H 6.893022 9.094332 4.065651 5.629523 8.090038 38 H 8.066852 10.291279 5.831115 3.485881 9.097342 39 H 6.604136 8.657340 4.894086 3.488859 7.457238 40 H 5.119073 7.208056 2.530715 5.641237 6.205938 41 H 4.201950 4.550527 4.945004 10.729456 4.595737 42 H 7.129278 6.249594 8.280947 14.926812 7.140211 43 H 6.715095 6.102960 7.438726 14.689726 6.986819 44 H 3.263706 3.958498 4.077568 10.951196 4.120690 45 H 2.520387 4.181392 2.755468 9.195400 3.746166 46 H 5.635910 6.957652 3.005716 9.656303 6.662361 47 H 6.638053 7.923508 3.472901 10.549309 7.743678 48 H 6.092814 6.951967 4.187351 11.338556 6.995816 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386902 1.551823 0.000000 14 C 4.799427 2.545197 1.563355 0.000000 15 C 5.895174 3.919047 2.562067 1.535127 0.000000 16 C 5.460389 2.976449 2.526699 1.506845 2.481719 17 C 7.236353 4.808037 4.826091 3.916753 4.665895 18 C 6.680755 4.390946 4.277089 3.673236 4.351182 19 C 10.349753 8.951780 8.927766 8.921267 9.276846 20 C 7.383742 5.363015 5.287826 4.937676 5.488945 21 C 8.362328 6.396939 6.525178 6.143804 6.775066 22 C 9.233784 7.471592 7.589853 7.341026 7.892045 23 C 9.233192 7.660937 7.624622 7.539665 7.941819 24 C 8.356017 6.823462 6.599939 6.600224 6.884466 25 C 7.388611 5.631477 5.348140 5.240416 5.573931 26 C 3.311838 2.515273 1.525466 2.537206 2.998827 27 C 3.728533 3.582609 2.535950 3.621158 3.663565 28 C 4.389224 4.717837 3.805916 4.764106 4.653952 29 C 4.697242 5.075127 4.347948 5.118542 5.094464 30 C 4.367879 4.385602 3.844190 4.417132 4.637194 31 C 3.678090 3.103677 2.557356 3.122479 3.617066 32 H 3.130480 4.461634 5.222105 6.633791 7.634819 33 H 1.080397 2.862559 3.591046 4.876501 5.919323 34 H 4.378198 2.658176 1.930824 2.489941 3.086001 35 H 4.917041 2.740305 2.164064 1.091867 2.153751 36 H 8.159786 5.769113 5.885548 4.952576 5.662548 37 H 8.604676 6.548574 6.813283 6.306134 7.047890 38 H 10.066995 8.330096 8.549228 8.270344 8.869599 39 H 8.604144 7.280035 6.941999 7.076628 7.227389 40 H 6.845642 5.148737 4.635709 4.618391 4.802873 41 H 4.016057 3.827849 2.732285 3.865169 3.817032 42 H 5.527469 6.121991 5.430737 6.168615 6.057675 43 H 5.013198 5.061997 4.689608 5.088483 5.348199 44 H 2.725987 1.089814 2.184531 2.816703 4.228141 45 H 3.299215 1.089354 2.176917 2.735610 4.181213 46 H 6.069650 4.220289 2.781830 2.168653 1.091192 47 H 6.848165 4.712034 3.512142 2.171897 1.091935 48 H 5.883331 4.245126 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738141 6.606247 5.700506 0.000000 20 C 3.598171 2.533344 1.473666 4.226925 0.000000 21 C 4.717956 3.027593 2.501118 3.716853 1.398931 22 C 5.973288 4.402616 3.771925 2.452132 2.418947 23 C 6.320350 5.196970 4.266271 1.434246 2.792679 24 C 5.541633 4.933516 3.763056 2.452704 2.418696 25 C 4.160094 3.753845 2.486977 3.718179 1.398108 26 C 3.869724 6.254606 5.764203 10.295906 6.771167 27 C 4.878298 7.245454 6.566114 10.540959 7.384114 28 C 6.127902 8.532496 7.914714 11.877416 8.761562 29 C 6.575929 8.988850 8.556220 12.919443 9.553528 30 C 5.869396 8.216840 7.963500 12.729695 9.095425 31 C 4.530374 6.859196 6.612002 11.484806 7.766186 32 H 6.772586 7.962789 7.060548 8.854822 7.138127 33 H 5.741492 7.651091 7.229802 11.268222 8.081976 34 H 2.451176 4.201311 3.186778 7.100563 3.790048 35 H 2.120158 4.265887 4.331645 9.799377 5.703162 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820897 2.742405 2.723920 4.581958 2.158009 38 H 6.859630 5.067067 4.644700 2.672084 3.401621 39 H 6.183638 5.870724 4.631881 2.673227 3.401335 40 H 3.782502 4.021685 2.686134 4.591149 2.147611 41 H 4.901221 7.149270 6.296233 9.786988 6.927998 42 H 7.639253 10.054214 9.631885 13.937854 10.623513 43 H 6.509478 8.771556 8.658739 13.616876 9.865583 44 H 3.391298 5.163511 5.013839 9.864957 6.126658 45 H 2.566229 3.952375 3.545692 8.111391 4.479827 46 H 2.769554 4.794065 4.199605 8.596603 5.102684 47 H 2.685485 4.465468 4.391192 9.443576 5.585758 48 H 3.436835 5.699223 5.407535 10.257537 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035585 9.075608 9.032091 7.931282 6.723564 27 C 8.708520 9.616695 9.375183 8.161161 7.077484 28 C 10.088648 10.998349 10.734677 9.499882 8.439007 29 C 10.842956 11.851631 11.714374 10.535076 9.393695 30 C 10.318481 11.425884 11.450522 10.366107 9.137291 31 C 8.964461 10.094444 10.178183 9.144767 7.885501 32 H 7.904330 8.342146 8.066710 7.310008 6.814862 33 H 9.087727 10.044250 10.101189 9.207063 8.159270 34 H 5.113564 6.003006 5.845744 4.732407 3.546436 35 H 6.797442 8.066003 8.394744 7.543182 6.170649 36 H 2.929032 4.246073 5.260285 5.270607 4.274730 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271326 9.065255 8.692109 7.425253 6.442467 42 H 11.919803 12.917812 12.752309 11.552658 10.432630 43 H 11.041170 12.200673 12.309047 11.271447 10.010164 44 H 7.081462 8.234100 8.545175 7.775711 6.546496 45 H 5.411419 6.506022 6.802049 6.089200 4.906310 46 H 6.455913 7.444842 7.324679 6.170948 4.939812 47 H 6.780479 7.938256 8.093253 7.130964 5.817670 48 H 7.837404 8.942080 8.944609 7.837233 6.554300 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.637992 5.627987 6.451440 7.214019 7.222790 33 H 3.154625 3.663479 4.068375 4.068437 3.605805 34 H 3.200855 3.616629 4.999226 5.880401 5.636753 35 H 2.761195 4.036014 4.987783 5.044221 4.092293 36 H 7.308900 8.320948 9.602677 10.028795 9.212813 37 H 8.334149 9.147374 10.513043 11.153272 10.504704 38 H 10.051048 10.637774 12.021110 12.844305 12.372102 39 H 8.156020 8.202199 9.488758 10.616702 10.588967 40 H 5.909338 6.146822 7.486492 8.491032 8.327062 41 H 2.145404 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143564 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735564 3.982138 4.913702 4.968208 4.034073 45 H 3.460707 4.489023 5.708185 6.127790 5.421319 46 H 3.319660 3.649662 4.729942 5.436247 5.220055 47 H 4.008905 4.725183 5.635939 5.959919 5.408481 48 H 2.672603 3.194828 3.928987 4.239615 3.854516 31 32 33 34 35 31 C 0.000000 32 H 6.482813 0.000000 33 H 3.112255 4.160468 0.000000 34 H 4.435466 4.996802 4.958533 0.000000 35 H 2.825991 7.126516 4.790421 3.490811 0.000000 36 H 7.857971 8.771521 8.579778 5.241516 5.210257 37 H 9.129057 8.365075 9.264325 5.641496 6.806738 38 H 11.025372 9.094236 10.880926 7.025258 8.932642 39 H 9.443098 7.357946 9.480467 5.016849 8.082110 40 H 7.133582 6.455937 7.577494 2.762959 5.631862 41 H 3.363282 5.287669 4.220010 3.180651 4.520106 42 H 3.383830 7.994798 4.832832 6.932985 6.050641 43 H 2.132291 8.009787 4.112003 6.554897 4.560608 44 H 2.795314 5.157574 2.687322 3.642203 2.566836 45 H 4.096934 4.596050 3.788571 2.556614 3.026884 46 H 4.243616 7.405481 6.247165 2.661313 3.059937 47 H 4.431363 8.590071 6.841771 3.892258 2.515894 48 H 3.072654 7.889545 5.747195 3.761490 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316746 0.000000 38 H 4.708935 2.456760 0.000000 39 H 6.282202 4.950987 4.296781 0.000000 40 H 4.743710 4.291549 4.950567 2.471002 0.000000 41 H 8.225220 8.821489 10.108647 7.363610 5.465888 42 H 11.090124 12.235576 13.915636 11.593420 9.509785 43 H 9.718454 11.143425 13.114946 11.547292 9.242485 44 H 6.059198 7.091797 9.038670 8.290226 6.108872 45 H 4.860868 5.513469 7.322376 6.659393 4.598326 46 H 5.801908 6.886818 8.469253 6.397776 4.060335 47 H 5.352689 6.962103 8.866996 7.550272 5.159965 48 H 6.692472 8.111260 9.929701 8.104865 5.718857 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472568 5.967144 4.508152 0.000000 45 H 4.571871 7.185466 6.066514 1.770685 0.000000 46 H 3.490950 6.390450 6.053694 4.763549 4.408170 47 H 4.893984 6.873574 5.987132 4.914524 4.827109 48 H 3.557192 5.135113 4.549732 4.420181 4.743277 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302377 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4781920078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= -0.000005 -0.000012 0.000016 Rot= 1.000000 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2412 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2452 2209. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000158 -0.000000132 2 9 0.000000081 0.000000772 0.000000451 3 9 -0.000000078 0.000000691 0.000000258 4 8 -0.000000200 0.000000144 -0.000000176 5 7 0.000000641 -0.000000480 0.000000888 6 7 -0.000000123 -0.000000225 0.000000090 7 7 0.000000742 -0.000000206 0.000000554 8 7 -0.000000025 -0.000000126 -0.000000150 9 7 -0.000000330 -0.000001573 -0.000000573 10 6 0.000000305 -0.000000125 0.000000607 11 6 0.000000321 0.000000130 0.000000407 12 6 0.000000332 0.000000630 0.000000451 13 6 0.000000210 -0.000000153 0.000000162 14 6 -0.000000072 0.000000441 -0.000000131 15 6 -0.000000170 0.000000412 -0.000000327 16 6 -0.000000125 0.000000293 -0.000000092 17 6 -0.000000043 -0.000000167 -0.000000058 18 6 -0.000000241 -0.000000162 -0.000000261 19 6 -0.000000737 -0.000001055 -0.000000908 20 6 -0.000000195 -0.000000515 -0.000000491 21 6 -0.000000174 -0.000000680 -0.000000171 22 6 -0.000000288 -0.000000919 -0.000000366 23 6 -0.000000235 -0.000001068 -0.000000550 24 6 -0.000000308 -0.000000896 -0.000000386 25 6 -0.000000395 -0.000000542 -0.000000400 26 6 0.000000181 0.000000475 0.000000168 27 6 -0.000000186 0.000000536 0.000000330 28 6 0.000000424 0.000000622 -0.000000192 29 6 0.000000130 0.000000855 0.000000495 30 6 0.000000112 0.000000911 0.000000463 31 6 0.000000527 0.000000542 0.000000094 32 1 0.000000360 -0.000000548 0.000000570 33 1 0.000000484 0.000000203 0.000000605 34 1 -0.000000123 0.000000053 -0.000000115 35 1 0.000000126 0.000000474 0.000000118 36 1 -0.000000229 -0.000000198 -0.000000231 37 1 -0.000000177 -0.000000613 -0.000000285 38 1 -0.000000275 -0.000001059 -0.000000499 39 1 -0.000000461 -0.000000867 -0.000000592 40 1 -0.000000310 -0.000000450 -0.000000420 41 1 0.000000044 0.000000266 0.000000052 42 1 0.000000272 0.000001019 0.000000333 43 1 0.000000356 0.000001035 0.000000477 44 1 0.000000378 0.000000213 0.000000498 45 1 0.000000159 -0.000000051 0.000000175 46 1 -0.000000261 0.000000419 -0.000000304 47 1 -0.000000244 0.000000645 -0.000000305 48 1 -0.000000163 0.000000737 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001573 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000095 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -1.82D-11 DEPred=-5.64D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.71287926D-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= 2.84207047D-03 Quartic linear search produced a step of -0.39013. Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 -0.00000 -0.00000 -0.00000 -0.00000 3.27930 R2 3.24801 0.00000 0.00000 0.00000 0.00000 3.24801 R3 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R4 2.54232 -0.00000 -0.00000 -0.00000 -0.00000 2.54232 R5 2.65746 -0.00000 -0.00000 -0.00000 -0.00000 2.65746 R6 1.84544 -0.00000 0.00000 -0.00000 0.00000 1.84544 R7 2.55555 -0.00000 -0.00000 -0.00000 -0.00000 2.55555 R8 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R9 2.73684 -0.00000 -0.00000 -0.00000 -0.00000 2.73684 R10 2.48959 0.00000 0.00000 0.00000 0.00000 2.48959 R11 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 0.00000 0.00000 0.00000 0.00000 2.49192 R13 2.45711 0.00000 0.00000 0.00000 0.00000 2.45711 R14 2.61083 0.00000 -0.00000 -0.00000 -0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 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-0.00000 -0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 0.00000 0.00000 -0.00000 0.00000 2.04838 R37 2.64198 -0.00000 0.00000 0.00000 0.00000 2.64198 R38 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 -0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63140 -0.00000 -0.00000 -0.00000 -0.00000 2.63140 R44 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R45 2.61490 0.00000 0.00000 0.00000 0.00000 2.61490 R46 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 R47 2.61354 0.00000 -0.00000 0.00000 -0.00000 2.61354 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R51 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.86513 -0.00000 0.00000 -0.00000 0.00000 1.86513 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 0.00000 2.26183 A6 1.79095 0.00000 0.00000 0.00000 0.00000 1.79095 A7 1.78783 -0.00000 0.00000 -0.00000 -0.00000 1.78783 A8 1.96094 0.00000 -0.00000 0.00000 -0.00000 1.96094 A9 2.00700 0.00000 -0.00000 0.00000 -0.00000 2.00700 A10 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A11 2.15172 0.00000 0.00000 0.00000 0.00000 2.15172 A12 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A13 2.14568 0.00000 -0.00000 -0.00000 -0.00000 2.14568 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A17 1.85572 -0.00000 -0.00000 0.00000 -0.00000 1.85572 A18 1.92600 -0.00000 0.00000 -0.00000 0.00000 1.92600 A19 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A20 1.89703 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.13819 D100 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 0.00000 -3.12601 D102 0.01423 -0.00000 0.00000 -0.00000 0.00000 0.01423 D103 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D104 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D105 -0.01270 -0.00000 -0.00000 0.00000 -0.00000 -0.01270 D106 3.12574 0.00000 -0.00000 0.00000 -0.00000 3.12574 D107 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D109 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D112 -3.14018 0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D115 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D120 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 -0.00000 0.00000 3.13839 D122 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.092700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.927002 6.670885 2 9 0 -1.997742 10.815109 2.821766 3 9 0 2.359728 9.388029 -0.061924 4 8 0 1.085624 8.421218 4.461225 5 7 0 1.126789 11.192974 5.092099 6 7 0 2.133715 10.914624 5.950841 7 7 0 2.715829 12.606097 4.574887 8 7 0 -0.490486 7.381936 6.489622 9 7 0 3.766029 4.254107 11.994226 10 6 0 3.058734 11.785203 5.601464 11 6 0 1.495585 12.200633 4.282506 12 6 0 -0.102793 10.427984 5.112378 13 6 0 -0.055570 9.191720 4.175586 14 6 0 -1.349484 8.336415 4.371343 15 6 0 -1.363230 7.113833 3.443054 16 6 0 -1.475577 7.878470 5.801367 17 6 0 -2.192683 7.231297 8.033130 18 6 0 -0.873242 7.015040 7.765430 19 6 0 2.984001 4.723228 11.281826 20 6 0 0.122007 6.432873 8.683173 21 6 0 -0.114177 6.374077 10.060768 22 6 0 0.817812 5.812351 10.915238 23 6 0 2.013694 5.303881 10.399551 24 6 0 2.264857 5.364952 9.026437 25 6 0 1.323795 5.925848 8.179847 26 6 0 0.065315 9.651159 2.725983 27 6 0 1.174692 9.300928 1.960734 28 6 0 1.276521 9.742005 0.653128 29 6 0 0.310457 10.530612 0.055145 30 6 0 -0.801519 10.887497 0.807249 31 6 0 -0.900500 10.445501 2.113016 32 1 0 4.012379 11.835259 6.107926 33 1 0 0.851194 12.602870 3.514246 34 1 0 0.925572 7.985635 5.320488 35 1 0 -2.207845 8.969400 4.137418 36 1 0 -2.742844 7.006187 8.933913 37 1 0 -1.027378 6.785424 10.475274 38 1 0 0.628361 5.772738 11.981484 39 1 0 3.192757 4.971175 8.628322 40 1 0 1.513401 5.968299 7.114598 41 1 0 1.952433 8.686492 2.392879 42 1 0 0.429435 10.854623 -0.971493 43 1 0 -1.592419 11.502746 0.395417 44 1 0 -0.928553 11.082696 4.834590 45 1 0 -0.245178 10.104470 6.142794 46 1 0 -0.478109 6.499641 3.616346 47 1 0 -2.251531 6.506145 3.627327 48 1 0 -1.372656 7.422606 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650612 4.233874 4.797598 0.000000 5 N 5.476918 3.880708 5.598385 2.842943 0.000000 6 N 5.963160 5.183624 6.207650 3.087802 1.352338 7 N 7.660970 5.338430 5.655332 4.492628 2.188487 8 N 2.551573 5.245156 7.420976 2.771033 4.369515 9 N 9.342947 12.664985 13.178983 9.016401 10.136707 10 C 7.242525 5.851133 6.189427 4.063213 2.083890 11 C 6.630865 4.031969 5.247051 3.805783 1.344183 12 C 4.116115 2.997933 5.823994 2.421454 1.448273 13 C 4.044529 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994219 5.875202 2.438241 3.848551 15 C 3.699050 3.806317 5.596182 2.956824 5.055584 16 C 1.735330 4.215985 7.167044 2.941140 4.273325 17 C 1.718774 6.327719 9.534456 4.992165 5.946718 18 C 2.540405 6.335995 8.794921 4.090508 5.348080 19 C 8.188605 11.554280 12.281317 7.987463 9.144374 20 C 3.985330 7.619280 9.498267 4.765178 6.046815 21 C 4.700652 8.699065 10.847719 6.081545 7.032030 22 C 6.073184 9.922663 11.647363 6.966505 7.934452 23 C 6.759170 10.192551 11.235768 6.770733 7.977285 24 C 6.291677 9.293649 9.939439 5.618942 7.123205 25 C 4.977414 7.977877 8.999258 4.484612 6.108652 26 C 5.271431 2.370688 3.620220 2.358994 3.017023 27 C 6.426982 3.619180 2.345856 2.652222 3.658904 28 C 7.589226 4.071283 1.345338 4.035161 4.672493 29 C 7.832707 3.614266 2.349193 4.946107 5.145486 30 C 6.919362 2.344028 3.605184 4.795351 4.708676 31 C 5.605982 1.357526 4.059273 3.681915 3.680156 32 H 8.027246 6.925396 6.840119 4.788861 3.125870 33 H 6.817611 3.433956 5.039828 4.293942 2.133865 34 H 4.129608 4.774443 5.744029 0.976566 3.221750 35 H 2.845342 2.276341 6.218718 3.354444 4.120132 36 H 2.454348 7.240263 10.612940 6.055115 6.874794 37 H 4.424466 8.703801 11.370074 6.580986 7.283235 38 H 6.770435 10.780648 12.692976 7.986102 8.780149 39 H 7.115404 9.736989 9.783809 5.805816 7.448751 40 H 4.918655 7.365332 7.994579 3.638708 5.615800 41 H 6.570628 4.507643 2.585363 2.258270 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112931 43 H 7.354134 2.554271 4.505625 5.761816 5.435887 44 H 4.186254 2.294826 6.136818 3.358538 2.074345 45 H 3.532804 3.821743 6.767374 2.726178 2.042326 46 H 4.196407 4.643696 5.470446 2.617545 5.175029 47 H 3.436240 4.390957 6.571114 3.936940 5.960283 48 H 4.593221 3.475730 4.882336 3.362089 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433577 6.421724 0.000000 9 N 9.140538 11.220752 7.629018 0.000000 10 C 1.317434 1.358423 5.724906 9.903792 0.000000 11 C 2.200994 1.318668 5.660007 11.303664 2.087024 12 C 2.437582 3.602458 3.365340 10.022194 3.475126 13 C 3.303468 4.415662 2.969719 10.005787 4.296297 14 C 4.612445 5.899016 2.477098 10.046993 5.730595 15 C 5.741396 6.934316 3.180430 10.373518 6.784850 16 C 4.718851 6.436039 1.300248 8.886054 5.988530 17 C 6.051491 8.058624 2.302734 7.749852 7.363997 18 C 5.247978 7.370272 1.381593 6.857719 6.549628 19 C 8.214363 10.353481 6.488914 1.157220 9.063310 20 C 5.621272 7.855866 2.467294 5.384142 6.838767 21 C 6.523886 8.771654 3.729675 4.825820 7.696301 22 C 7.239477 9.484594 4.874559 3.504900 8.302583 23 C 7.161415 9.367074 5.086923 2.591465 8.131500 24 C 6.346285 8.511983 4.253889 3.506461 7.319856 25 C 5.523796 7.717463 2.875530 4.827910 6.632505 26 C 4.034146 4.378965 4.429816 11.345651 4.667236 27 C 4.409614 4.486986 5.192897 11.526335 4.793344 28 C 5.493231 5.065060 6.538877 12.842710 5.642426 29 C 6.183120 5.524629 7.208201 13.923978 6.315749 30 C 5.922236 5.433270 6.683941 13.784514 6.220284 31 C 4.914818 4.879223 5.358005 12.559784 5.444226 32 H 2.098004 2.150684 6.344570 9.601202 1.080948 33 H 3.229866 2.145189 6.157201 12.251864 3.146155 34 H 3.230469 5.010950 1.933016 8.156671 4.366468 35 H 5.091321 6.136736 3.316960 10.938491 6.148905 36 H 6.924985 8.953056 3.344976 7.700967 8.222075 37 H 6.892988 9.094306 4.065649 5.629524 8.090001 38 H 8.066829 10.291259 5.831114 3.485881 9.097313 39 H 6.604170 8.657357 4.894087 3.488859 7.457265 40 H 5.119107 7.208075 2.530718 5.641237 6.205965 41 H 4.201967 4.550521 4.945000 10.729447 4.595751 42 H 7.129297 6.249607 8.280945 14.926806 7.140234 43 H 6.715110 6.102979 7.438727 14.689728 6.986839 44 H 3.263703 3.958500 4.077580 10.951216 4.120688 45 H 2.520382 4.181391 2.755478 9.195423 3.746162 46 H 5.635918 6.957647 3.005713 9.656294 6.662366 47 H 6.638056 7.923507 3.472898 10.549299 7.743680 48 H 6.092823 6.951968 4.187349 11.338549 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386897 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895170 3.919048 2.562067 1.535127 0.000000 16 C 5.460388 2.976451 2.526699 1.506845 2.481719 17 C 7.236353 4.808040 4.826091 3.916754 4.665896 18 C 6.680754 4.390952 4.277090 3.673236 4.351181 19 C 10.349756 8.951794 8.927769 8.921266 9.276839 20 C 7.383742 5.363024 5.287827 4.937676 5.488942 21 C 8.362321 6.396941 6.525175 6.143803 6.775065 22 C 9.233779 7.471598 7.589851 7.341025 7.892042 23 C 9.233194 7.660950 7.624624 7.539664 7.941813 24 C 8.356027 6.823482 6.599946 6.600224 6.884457 25 C 7.388621 5.631496 5.348147 5.240416 5.573923 26 C 3.311835 2.515273 1.525466 2.537206 2.998825 27 C 3.728523 3.582608 2.535950 3.621158 3.663565 28 C 4.389217 4.717837 3.805916 4.764106 4.653951 29 C 4.697242 5.075127 4.347947 5.118542 5.094461 30 C 4.367885 4.385602 3.844190 4.417132 4.637190 31 C 3.678096 3.103677 2.557356 3.122478 3.617062 32 H 3.130480 4.461634 5.222111 6.633792 7.634826 33 H 1.080397 2.862559 3.591036 4.876498 5.919313 34 H 4.378188 2.658178 1.930824 2.489940 3.086002 35 H 4.917043 2.740303 2.164064 1.091867 2.153751 36 H 8.159788 5.769116 5.885548 4.952576 5.662548 37 H 8.604662 6.548569 6.813277 6.306132 7.047891 38 H 10.066985 8.330098 8.549225 8.270343 8.869597 39 H 8.604160 7.280060 6.942009 7.076628 7.227378 40 H 6.845660 5.148763 4.635721 4.618391 4.802863 41 H 4.016041 3.827848 2.732284 3.865169 3.817034 42 H 5.527469 6.121991 5.430737 6.168616 6.057672 43 H 5.013209 5.061997 4.689608 5.088482 5.348194 44 H 2.725991 1.089814 2.184531 2.816707 4.228142 45 H 3.299216 1.089354 2.176918 2.735608 4.181213 46 H 6.069641 4.220290 2.781830 2.168653 1.091192 47 H 6.848163 4.712035 3.512142 2.171897 1.091935 48 H 5.883327 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700506 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027594 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434246 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160094 3.753844 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295906 6.771167 27 C 4.878296 7.245453 6.566111 10.540953 7.384110 28 C 6.127901 8.532495 7.914711 11.877409 8.761558 29 C 6.575929 8.988851 8.556219 12.919439 9.553526 30 C 5.869397 8.216843 7.963501 12.729695 9.095426 31 C 4.530375 6.859198 6.612003 11.484809 7.766188 32 H 6.772578 7.962768 7.060532 8.854817 7.138113 33 H 5.741493 7.651098 7.229805 11.268226 8.081979 34 H 2.451172 4.201306 3.186774 7.100562 3.790045 35 H 2.120158 4.265888 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820896 2.742409 2.723920 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672084 3.401621 39 H 6.183638 5.870722 4.631880 2.673227 3.401334 40 H 3.782502 4.021682 2.686133 4.591149 2.147611 41 H 4.901219 7.149267 6.296228 9.786979 6.927991 42 H 7.639253 10.054215 9.631884 13.937849 10.623510 43 H 6.509479 8.771560 8.658742 13.616878 9.865585 44 H 3.391306 5.163522 5.013851 9.864977 6.126674 45 H 2.566229 3.952376 3.545700 8.111413 4.479842 46 H 2.769554 4.794066 4.199603 8.596594 5.102679 47 H 2.685486 4.465468 4.391190 9.443566 5.585753 48 H 3.436835 5.699224 5.407533 10.257530 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035581 9.075605 9.032091 7.931284 6.723567 27 C 8.708513 9.616688 9.375177 8.161159 7.077483 28 C 10.088641 10.998341 10.734670 9.499879 8.439005 29 C 10.842952 11.851626 11.714371 10.535075 9.393695 30 C 10.318480 11.425883 11.450523 10.366109 9.137294 31 C 8.964461 10.094444 10.178185 9.144772 7.885505 32 H 7.904299 8.342118 8.066702 7.310021 6.814872 33 H 9.087726 10.044250 10.101192 9.207070 8.159278 34 H 5.113556 6.003000 5.845742 4.732412 3.546441 35 H 6.797442 8.066003 8.394745 7.543183 6.170650 36 H 2.929036 4.246076 5.260285 5.270605 4.274728 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271316 9.065244 8.692100 7.425249 6.442464 42 H 11.919798 12.917806 12.752304 11.552656 10.432628 43 H 11.041171 12.200674 12.309049 11.271450 10.010167 44 H 7.081472 8.234113 8.545193 7.775734 6.546519 45 H 5.411425 6.506033 6.802069 6.089228 4.906338 46 H 6.455911 7.444838 7.324671 6.170937 4.939802 47 H 6.780479 7.938254 8.093245 7.130952 5.817658 48 H 7.837403 8.942077 8.944603 7.837225 6.554293 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638009 5.628010 6.451469 7.214048 7.222814 33 H 3.154610 3.663451 4.068348 4.068419 3.605801 34 H 3.200854 3.616628 4.999225 5.880401 5.636752 35 H 2.761196 4.036016 4.987786 5.044224 4.092295 36 H 7.308901 8.320947 9.602677 10.028796 9.212817 37 H 8.334143 9.147364 10.513034 11.153266 10.504701 38 H 10.051044 10.637765 12.021100 12.844298 12.372100 39 H 8.156025 8.202199 9.488757 10.616702 10.588971 40 H 5.909345 6.146825 7.486493 8.491034 8.327066 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735561 3.982134 4.913698 4.968203 4.034069 45 H 3.460707 4.489024 5.708186 6.127789 5.421318 46 H 3.319657 3.649659 4.729938 5.436241 5.220049 47 H 4.008904 4.725183 5.635938 5.959916 5.408477 48 H 2.672601 3.194829 3.928987 4.239611 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482831 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996803 4.958518 0.000000 35 H 2.825993 7.126516 4.790425 3.490810 0.000000 36 H 7.857974 8.771497 8.579788 5.241511 5.210258 37 H 9.129054 8.365029 9.264320 5.641484 6.806737 38 H 11.025371 9.094197 10.880923 7.025249 8.932641 39 H 9.443104 7.357977 9.480478 5.016858 8.082111 40 H 7.133589 6.455966 7.577506 2.762973 5.631863 41 H 3.363282 5.287691 4.219978 3.180650 4.520108 42 H 3.383830 7.994829 4.832815 6.932984 6.050644 43 H 2.132291 8.009811 4.112008 6.554897 4.560610 44 H 2.795311 5.157572 2.687329 3.642206 2.566838 45 H 4.096933 4.596045 3.788574 2.556620 3.026876 46 H 4.243611 7.405489 6.247150 2.661315 3.059937 47 H 4.431360 8.590075 6.841765 3.892258 2.515894 48 H 3.072648 7.889558 5.747182 3.761492 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282199 4.950987 4.296781 0.000000 40 H 4.743705 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821476 10.108634 7.363608 5.465890 42 H 11.090126 12.235570 13.915630 11.593419 9.509786 43 H 9.718459 11.143425 13.114946 11.547296 9.242490 44 H 6.059210 7.091800 9.038680 8.290253 6.108898 45 H 4.860868 5.513464 7.322382 6.659427 4.598361 46 H 5.801908 6.886818 8.469250 6.397763 4.060321 47 H 5.352690 6.962107 8.866996 7.550256 5.159947 48 H 6.692472 8.111260 9.929699 8.104855 5.718847 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967139 4.508149 0.000000 45 H 4.571873 7.185465 6.066512 1.770685 0.000000 46 H 3.490949 6.390444 6.053688 4.763550 4.408173 47 H 4.893985 6.873572 5.987127 4.914526 4.827108 48 H 3.557196 5.135109 4.549725 4.420179 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724397 0.0654546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4779902079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4143.chk" B after Tr= 0.000001 0.000004 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1158. Error on total polarization charges = 0.00927 SCF Done: E(RCAM-B3LYP) = -1794.77453693 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000197 -0.000000072 2 9 0.000000250 0.000000716 0.000000393 3 9 0.000000027 0.000000653 0.000000161 4 8 0.000000001 0.000000143 -0.000000064 5 7 0.000000345 -0.000000018 0.000000420 6 7 0.000000365 -0.000000438 0.000000364 7 7 0.000000311 -0.000000186 0.000000684 8 7 -0.000000066 -0.000000060 -0.000000165 9 7 -0.000000372 -0.000001520 -0.000000594 10 6 0.000000439 -0.000000272 0.000000497 11 6 0.000000524 0.000000175 0.000000504 12 6 0.000000191 0.000000173 0.000000313 13 6 0.000000084 0.000000136 0.000000141 14 6 -0.000000028 0.000000428 -0.000000026 15 6 -0.000000189 0.000000490 -0.000000237 16 6 -0.000000129 0.000000158 -0.000000088 17 6 -0.000000136 -0.000000147 -0.000000196 18 6 -0.000000212 -0.000000209 -0.000000231 19 6 -0.000000741 -0.000001073 -0.000000931 20 6 -0.000000250 -0.000000494 -0.000000335 21 6 -0.000000217 -0.000000691 -0.000000272 22 6 -0.000000205 -0.000001001 -0.000000480 23 6 -0.000000235 -0.000001062 -0.000000457 24 6 -0.000000334 -0.000000815 -0.000000341 25 6 -0.000000273 -0.000000581 -0.000000429 26 6 0.000000138 0.000000469 0.000000171 27 6 0.000000082 0.000000459 0.000000095 28 6 0.000000165 0.000000655 0.000000127 29 6 0.000000218 0.000000853 0.000000366 30 6 0.000000256 0.000000902 0.000000367 31 6 0.000000162 0.000000722 0.000000280 32 1 0.000000406 -0.000000588 0.000000503 33 1 0.000000492 0.000000236 0.000000721 34 1 -0.000000087 -0.000000059 -0.000000068 35 1 0.000000058 0.000000514 0.000000097 36 1 -0.000000167 -0.000000183 -0.000000236 37 1 -0.000000194 -0.000000665 -0.000000288 38 1 -0.000000316 -0.000001098 -0.000000476 39 1 -0.000000431 -0.000000811 -0.000000593 40 1 -0.000000290 -0.000000386 -0.000000430 41 1 -0.000000002 0.000000284 0.000000023 42 1 0.000000252 0.000001026 0.000000373 43 1 0.000000343 0.000001054 0.000000498 44 1 0.000000312 0.000000269 0.000000430 45 1 0.000000170 -0.000000085 0.000000267 46 1 -0.000000247 0.000000397 -0.000000318 47 1 -0.000000249 0.000000621 -0.000000305 48 1 -0.000000157 0.000000712 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001520 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000057 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 8.64D-12 DEPred=-3.09D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00284 0.00382 0.00478 0.00706 0.00857 Eigenvalues --- 0.00911 0.01135 0.01263 0.01666 0.01751 Eigenvalues --- 0.01837 0.01977 0.02054 0.02120 0.02138 Eigenvalues --- 0.02178 0.02192 0.02212 0.02230 0.02233 Eigenvalues --- 0.02239 0.02253 0.02264 0.02268 0.02281 Eigenvalues --- 0.02296 0.02311 0.02349 0.02404 0.02499 Eigenvalues --- 0.02530 0.03089 0.03356 0.03430 0.04449 Eigenvalues --- 0.04938 0.05124 0.05191 0.05556 0.05596 Eigenvalues --- 0.05624 0.06139 0.06668 0.07073 0.07324 Eigenvalues --- 0.07650 0.08483 0.08684 0.09623 0.12625 Eigenvalues --- 0.15000 0.15712 0.15869 0.15934 0.15976 Eigenvalues --- 0.15997 0.16003 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16144 0.16324 0.17464 0.18195 Eigenvalues --- 0.19172 0.19414 0.21485 0.21974 0.22319 Eigenvalues --- 0.22900 0.22982 0.23541 0.23679 0.23871 Eigenvalues --- 0.24123 0.24397 0.24781 0.24966 0.25073 Eigenvalues --- 0.25117 0.25137 0.25767 0.26155 0.26812 Eigenvalues --- 0.28298 0.29332 0.29625 0.30173 0.31050 Eigenvalues --- 0.33109 0.33753 0.34370 0.34543 0.34712 Eigenvalues --- 0.34738 0.34981 0.35130 0.35476 0.35514 Eigenvalues --- 0.35539 0.35578 0.35597 0.35646 0.35656 Eigenvalues --- 0.36008 0.36106 0.36261 0.36542 0.37455 Eigenvalues --- 0.38680 0.40709 0.40959 0.42765 0.43260 Eigenvalues --- 0.43549 0.44208 0.45999 0.46163 0.46751 Eigenvalues --- 0.47308 0.47569 0.47823 0.47943 0.48319 Eigenvalues --- 0.48582 0.49494 0.50771 0.52077 0.52282 Eigenvalues --- 0.52744 0.53962 0.54658 0.57770 0.61122 Eigenvalues --- 0.67365 0.67742 1.30433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.60522903D-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= 2.84207048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27930 0.00000 0.00000 0.00000 0.00000 3.27930 R2 3.24801 -0.00000 0.00000 -0.00000 -0.00000 3.24801 R3 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R4 2.54232 -0.00000 0.00000 0.00000 0.00000 2.54232 R5 2.65746 -0.00000 0.00000 0.00000 0.00000 2.65746 R6 1.84544 0.00000 0.00000 -0.00000 -0.00000 1.84544 R7 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 R8 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R9 2.73684 0.00000 0.00000 0.00000 0.00000 2.73684 R10 2.48959 0.00000 0.00000 -0.00000 -0.00000 2.48959 R11 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R12 2.49192 -0.00000 0.00000 -0.00000 -0.00000 2.49192 R13 2.45711 0.00000 0.00000 -0.00000 -0.00000 2.45711 R14 2.61083 0.00000 0.00000 0.00000 0.00000 2.61083 R15 2.18683 0.00000 0.00000 0.00000 0.00000 2.18683 R16 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 R17 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 R18 2.93252 0.00000 0.00000 -0.00000 -0.00000 2.93252 R19 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R20 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R21 2.95431 0.00000 0.00000 -0.00000 -0.00000 2.95431 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90097 0.00000 0.00000 0.00000 0.00000 2.90097 R24 2.84752 0.00000 0.00000 0.00000 0.00000 2.84753 R25 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R26 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R27 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03947 -0.00000 0.00000 -0.00000 -0.00000 2.03947 R31 2.78483 0.00000 0.00000 0.00000 0.00000 2.78483 R32 2.71033 -0.00000 0.00000 -0.00000 -0.00000 2.71033 R33 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R39 2.64038 -0.00000 0.00000 -0.00000 -0.00000 2.64038 R40 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63140 0.00000 0.00000 0.00000 0.00000 2.63140 R44 2.63175 0.00000 0.00000 0.00000 0.00000 2.63175 R45 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R46 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 R47 2.61354 -0.00000 0.00000 -0.00000 -0.00000 2.61354 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R51 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.86513 -0.00000 0.00000 -0.00000 -0.00000 1.86513 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A5 2.26183 -0.00000 0.00000 -0.00000 -0.00000 2.26183 A6 1.79095 -0.00000 0.00000 -0.00000 -0.00000 1.79095 A7 1.78783 0.00000 0.00000 0.00000 0.00000 1.78783 A8 1.96094 -0.00000 0.00000 0.00000 0.00000 1.96094 A9 2.00700 -0.00000 0.00000 0.00000 0.00000 2.00700 A10 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A11 2.15172 0.00000 0.00000 -0.00000 -0.00000 2.15172 A12 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A13 2.14568 -0.00000 0.00000 0.00000 0.00000 2.14568 A14 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92600 0.00000 0.00000 -0.00000 -0.00000 1.92600 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89703 -0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86892 0.00000 0.00000 0.00000 0.00000 1.86892 A24 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A25 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A26 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A27 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 A28 1.93302 0.00000 0.00000 0.00000 0.00000 1.93302 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A31 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A34 1.92672 -0.00000 0.00000 -0.00000 -0.00000 1.92672 A35 1.93338 -0.00000 0.00000 0.00000 0.00000 1.93338 A36 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A37 1.89503 0.00000 0.00000 -0.00000 -0.00000 1.89503 A38 1.88841 0.00000 0.00000 -0.00000 -0.00000 1.88841 A39 1.98314 -0.00000 0.00000 0.00000 0.00000 1.98314 A40 2.14052 -0.00000 0.00000 -0.00000 -0.00000 2.14052 A41 2.15916 0.00000 0.00000 0.00000 0.00000 2.15916 A42 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 A43 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A44 2.24470 0.00000 0.00000 0.00000 0.00000 2.24470 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A47 2.20667 -0.00000 0.00000 0.00000 0.00000 2.20667 A48 2.11279 -0.00000 0.00000 -0.00000 -0.00000 2.11279 A49 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A50 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A51 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A52 2.09770 -0.00000 0.00000 0.00000 0.00000 2.09770 A53 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A54 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A55 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A56 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A57 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A58 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A59 2.09480 0.00000 0.00000 -0.00000 -0.00000 2.09480 A60 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A61 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A62 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A65 2.09255 0.00000 0.00000 -0.00000 -0.00000 2.09255 A66 2.10553 -0.00000 0.00000 -0.00000 -0.00000 2.10553 A67 2.13540 0.00000 0.00000 -0.00000 -0.00000 2.13540 A68 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A69 2.09183 0.00000 0.00000 -0.00000 -0.00000 2.09183 A70 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A71 2.10119 -0.00000 0.00000 0.00000 0.00000 2.10119 A72 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13997 -0.00000 0.00000 0.00000 0.00000 2.13997 A75 2.06186 0.00000 0.00000 -0.00000 -0.00000 2.06186 A76 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A77 2.12268 -0.00000 0.00000 0.00000 0.00000 2.12268 A78 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A81 2.07835 0.00000 0.00000 0.00000 0.00000 2.07835 A82 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14253 -0.00000 0.00000 -0.00000 -0.00000 3.14253 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11364 -0.00000 0.00000 -0.00000 -0.00000 3.11364 D3 0.00694 0.00000 0.00000 0.00000 0.00000 0.00695 D4 -3.11388 -0.00000 0.00000 -0.00000 -0.00000 -3.11388 D5 1.25574 0.00000 0.00000 -0.00001 -0.00001 1.25573 D6 -0.85315 -0.00000 0.00000 -0.00000 -0.00000 -0.85316 D7 -2.95112 0.00000 0.00000 -0.00000 -0.00000 -2.95112 D8 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D9 3.11652 -0.00000 0.00000 -0.00000 -0.00000 3.11652 D10 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14147 D30 0.91734 -0.00000 0.00000 0.00001 0.00001 0.91735 D31 3.03353 -0.00000 0.00000 0.00001 0.00001 3.03353 D32 -1.13130 0.00000 0.00000 0.00001 0.00001 -1.13129 D33 3.04472 0.00000 0.00000 0.00001 0.00001 3.04473 D34 -1.12228 0.00000 0.00000 0.00001 0.00001 -1.12227 D35 0.99608 0.00000 0.00000 0.00001 0.00001 0.99609 D36 -1.14794 0.00000 0.00000 0.00001 0.00001 -1.14794 D37 0.96824 0.00000 0.00000 0.00001 0.00001 0.96825 D38 3.08660 0.00000 0.00000 0.00001 0.00001 3.08661 D39 -1.05074 0.00000 0.00000 0.00000 0.00000 -1.05074 D40 1.07911 0.00000 0.00000 0.00000 0.00000 1.07911 D41 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13881 D42 3.12133 0.00000 0.00000 0.00000 0.00000 3.12133 D43 -1.03201 0.00000 0.00000 0.00000 0.00000 -1.03200 D44 1.03326 0.00000 0.00000 0.00000 0.00000 1.03326 D45 1.01147 -0.00000 0.00000 0.00000 0.00000 1.01148 D46 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D47 -1.07660 0.00000 0.00000 0.00000 0.00000 -1.07660 D48 -0.01202 0.00000 0.00000 0.00000 0.00000 -0.01202 D49 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D50 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 D51 -1.05902 -0.00000 0.00000 0.00000 0.00000 -1.05902 D52 -2.10801 0.00000 0.00000 0.00000 0.00000 -2.10801 D53 1.05017 0.00000 0.00000 0.00000 0.00000 1.05017 D54 1.00190 0.00000 0.00000 0.00000 0.00000 1.00190 D55 3.09649 0.00000 0.00000 0.00000 0.00000 3.09649 D56 -1.09533 0.00000 0.00000 0.00000 0.00000 -1.09532 D57 -1.14216 -0.00000 0.00000 -0.00000 -0.00000 -1.14216 D58 0.95242 -0.00000 0.00000 -0.00000 -0.00000 0.95242 D59 3.04379 -0.00000 0.00000 -0.00000 -0.00000 3.04379 D60 3.07845 0.00000 0.00000 0.00000 0.00000 3.07845 D61 -1.11015 0.00000 0.00000 0.00000 0.00000 -1.11015 D62 0.98122 0.00000 0.00000 0.00000 0.00000 0.98122 D63 2.38425 0.00000 0.00000 0.00001 0.00001 2.38426 D64 -0.78818 0.00000 0.00000 0.00001 0.00001 -0.78817 D65 -1.74656 0.00000 0.00000 0.00001 0.00001 -1.74655 D66 1.36420 0.00000 0.00000 0.00001 0.00001 1.36421 D67 0.32351 0.00000 0.00000 0.00001 0.00001 0.32352 D68 -2.84892 0.00000 0.00000 0.00001 0.00001 -2.84891 D69 -0.01240 -0.00000 0.00000 -0.00000 -0.00000 -0.01240 D70 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D71 3.10639 0.00000 0.00000 0.00000 0.00000 3.10639 D72 -0.02160 -0.00000 0.00000 -0.00000 -0.00000 -0.02160 D73 2.84584 0.00000 0.00000 0.00001 0.00001 2.84585 D74 -0.29797 0.00000 0.00000 0.00001 0.00001 -0.29796 D75 -0.31004 0.00000 0.00000 0.00001 0.00001 -0.31003 D76 2.82933 0.00000 0.00000 0.00001 0.00001 2.82935 D77 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D78 -0.03100 0.00000 0.00000 0.00000 0.00000 -0.03100 D79 -0.01079 -0.00000 0.00000 0.00000 0.00000 -0.01079 D80 3.11279 0.00000 0.00000 0.00000 0.00000 3.11279 D81 -3.13178 -0.00000 0.00000 -0.00000 -0.00000 -3.13178 D82 0.00245 -0.00000 0.00000 -0.00000 -0.00000 0.00245 D83 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00764 D84 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11724 0.00000 0.00000 -0.00000 -0.00000 -3.11724 D88 0.01527 -0.00000 0.00000 -0.00000 -0.00000 0.01527 D89 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D90 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D92 -3.13159 -0.00000 0.00000 -0.00000 -0.00000 -3.13159 D93 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D94 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D95 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D99 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D100 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.12601 -0.00000 0.00000 -0.00000 -0.00000 -3.12601 D102 0.01423 0.00000 0.00000 -0.00000 -0.00000 0.01423 D103 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D104 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D105 -0.01270 0.00000 0.00000 0.00000 0.00000 -0.01270 D106 3.12574 -0.00000 0.00000 0.00000 0.00000 3.12574 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D112 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D113 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D114 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D120 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D121 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D122 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.150298D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7353 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7188 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3575 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3453 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4063 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3523 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3442 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4483 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3174 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3584 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3187 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3002 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3816 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1572 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0809 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5518 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0898 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0894 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5634 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5255 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5351 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5068 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0919 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0912 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0919 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0912 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3636 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0792 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4737 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4342 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3989 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3981 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R36 R(21,37) 1.084 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3981 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0837 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3972 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3845 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0838 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0828 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3925 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3927 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3837 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.383 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3821 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5033 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.8643 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4189 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9665 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5935 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.614 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4353 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3534 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9927 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7217 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2843 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5389 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9386 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5206 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7376 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.808 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3247 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3515 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7794 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6918 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7896 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2706 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0813 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5768 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6411 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4475 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5555 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7541 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.858 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3347 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.972 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2836 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1801 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3928 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7746 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6528 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5774 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1978 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6256 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6429 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.7107 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4813 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.894 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.612 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0318 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5306 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4331 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.054 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9729 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.973 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7639 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1892 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.039 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7393 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3136 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9451 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9356 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0408 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0233 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7646 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9356 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2996 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7333 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3709 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8945 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.638 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3494 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0061 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.853 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7577 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3893 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5313 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8575 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6112 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.136 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2434 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6205 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1244 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6345 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2411 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0804 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6501 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2693 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9596 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0534 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0024 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3982 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3979 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4124 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.9482 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.8824 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.0869 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0797 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5633 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1273 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6567 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4398 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.0308 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.8419 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.4005 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.4943 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.302 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.4556 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3618 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0093 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5865 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0638 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6526 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1121 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6207 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4018 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.778 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7276 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9932 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.5601 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.8086 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.8182 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.4501 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.3014 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.0717 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.772 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.4765 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.8497 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.2028 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8283 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.8408 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.8393 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1295 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.2014 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9533 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9845 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.6846 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6885 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7382 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3724 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6773 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7799 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1704 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4048 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4159 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7575 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.4412 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.5699 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3965 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.3821 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.6069 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2198 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.6081 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1587 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.0699 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.1633 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.5361 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.2307 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7105 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.931 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.983 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2375 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.0551 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.072 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.7632 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.1098 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.256 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7761 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6182 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3497 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4376 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1402 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.438 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9842 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.375 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8546 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6047 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.875 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8679 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0547 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3863 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4269 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9549 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1314 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2321 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9444 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.018 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5936 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8048 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2293 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1071 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8154 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0082 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9143 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7276 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0919 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8099 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0097 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9886 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0027 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0666 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9193 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9838 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0025 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.002 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9834 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0008 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.967 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9819 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0519 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8168 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0052 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2162 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.927002 6.670885 2 9 0 -1.997742 10.815109 2.821766 3 9 0 2.359728 9.388029 -0.061924 4 8 0 1.085624 8.421218 4.461225 5 7 0 1.126789 11.192974 5.092099 6 7 0 2.133715 10.914624 5.950841 7 7 0 2.715829 12.606097 4.574887 8 7 0 -0.490486 7.381936 6.489622 9 7 0 3.766029 4.254107 11.994226 10 6 0 3.058734 11.785203 5.601464 11 6 0 1.495585 12.200633 4.282506 12 6 0 -0.102793 10.427984 5.112378 13 6 0 -0.055570 9.191720 4.175586 14 6 0 -1.349484 8.336415 4.371343 15 6 0 -1.363230 7.113833 3.443054 16 6 0 -1.475577 7.878470 5.801367 17 6 0 -2.192683 7.231297 8.033130 18 6 0 -0.873242 7.015040 7.765430 19 6 0 2.984001 4.723228 11.281826 20 6 0 0.122007 6.432873 8.683173 21 6 0 -0.114177 6.374077 10.060768 22 6 0 0.817812 5.812351 10.915238 23 6 0 2.013694 5.303881 10.399551 24 6 0 2.264857 5.364952 9.026437 25 6 0 1.323795 5.925848 8.179847 26 6 0 0.065315 9.651159 2.725983 27 6 0 1.174692 9.300928 1.960734 28 6 0 1.276521 9.742005 0.653128 29 6 0 0.310457 10.530612 0.055145 30 6 0 -0.801519 10.887497 0.807249 31 6 0 -0.900500 10.445501 2.113016 32 1 0 4.012379 11.835259 6.107926 33 1 0 0.851194 12.602870 3.514246 34 1 0 0.925572 7.985635 5.320488 35 1 0 -2.207845 8.969400 4.137418 36 1 0 -2.742844 7.006187 8.933913 37 1 0 -1.027378 6.785424 10.475274 38 1 0 0.628361 5.772738 11.981484 39 1 0 3.192757 4.971175 8.628322 40 1 0 1.513401 5.968299 7.114598 41 1 0 1.952433 8.686492 2.392879 42 1 0 0.429435 10.854623 -0.971493 43 1 0 -1.592419 11.502746 0.395417 44 1 0 -0.928553 11.082696 4.834590 45 1 0 -0.245178 10.104470 6.142794 46 1 0 -0.478109 6.499641 3.616346 47 1 0 -2.251531 6.506145 3.627327 48 1 0 -1.372656 7.422606 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714430 5.416620 0.000000 4 O 4.650612 4.233874 4.797598 0.000000 5 N 5.476918 3.880708 5.598385 2.842943 0.000000 6 N 5.963160 5.183624 6.207650 3.087802 1.352338 7 N 7.660970 5.338430 5.655332 4.492628 2.188487 8 N 2.551573 5.245156 7.420976 2.771033 4.369515 9 N 9.342947 12.664985 13.178983 9.016401 10.136707 10 C 7.242525 5.851133 6.189427 4.063213 2.083890 11 C 6.630865 4.031969 5.247051 3.805783 1.344183 12 C 4.116115 2.997933 5.823994 2.421454 1.448273 13 C 4.044529 2.870585 4.881464 1.406267 2.498597 14 C 2.846558 2.994219 5.875202 2.438241 3.848551 15 C 3.699050 3.806317 5.596182 2.956824 5.055584 16 C 1.735330 4.215985 7.167044 2.941140 4.273325 17 C 1.718774 6.327719 9.534456 4.992165 5.946718 18 C 2.540405 6.335995 8.794921 4.090508 5.348080 19 C 8.188605 11.554280 12.281317 7.987463 9.144374 20 C 3.985330 7.619280 9.498267 4.765178 6.046815 21 C 4.700652 8.699065 10.847719 6.081545 7.032030 22 C 6.073184 9.922663 11.647363 6.966505 7.934452 23 C 6.759170 10.192551 11.235768 6.770733 7.977285 24 C 6.291677 9.293649 9.939439 5.618942 7.123205 25 C 4.977414 7.977877 8.999258 4.484612 6.108652 26 C 5.271431 2.370688 3.620220 2.358994 3.017023 27 C 6.426982 3.619180 2.345856 2.652222 3.658904 28 C 7.589226 4.071283 1.345338 4.035161 4.672493 29 C 7.832707 3.614266 2.349193 4.946107 5.145486 30 C 6.919362 2.344028 3.605184 4.795351 4.708676 31 C 5.605982 1.357526 4.059273 3.681915 3.680156 32 H 8.027246 6.925396 6.840119 4.788861 3.125870 33 H 6.817611 3.433956 5.039828 4.293942 2.133865 34 H 4.129608 4.774443 5.744029 0.976566 3.221750 35 H 2.845342 2.276341 6.218718 3.354444 4.120132 36 H 2.454348 7.240263 10.612940 6.055115 6.874794 37 H 4.424466 8.703801 11.370074 6.580986 7.283235 38 H 6.770435 10.780648 12.692976 7.986102 8.780149 39 H 7.115404 9.736989 9.783809 5.805816 7.448751 40 H 4.918655 7.365332 7.994579 3.638708 5.615800 41 H 6.570628 4.507643 2.585363 2.258270 3.774907 42 H 8.864407 4.503506 2.589255 5.988862 6.112931 43 H 7.354134 2.554271 4.505625 5.761816 5.435887 44 H 4.186254 2.294826 6.136818 3.358538 2.074345 45 H 3.532804 3.821743 6.767374 2.726178 2.042326 46 H 4.196407 4.643696 5.470446 2.617545 5.175029 47 H 3.436240 4.390957 6.571114 3.936940 5.960283 48 H 4.593221 3.475730 4.882336 3.362089 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256810 0.000000 8 N 4.433577 6.421724 0.000000 9 N 9.140538 11.220752 7.629018 0.000000 10 C 1.317434 1.358423 5.724906 9.903792 0.000000 11 C 2.200994 1.318668 5.660007 11.303664 2.087024 12 C 2.437582 3.602458 3.365340 10.022194 3.475126 13 C 3.303468 4.415662 2.969719 10.005787 4.296297 14 C 4.612445 5.899016 2.477098 10.046993 5.730595 15 C 5.741396 6.934316 3.180430 10.373518 6.784850 16 C 4.718851 6.436039 1.300248 8.886054 5.988530 17 C 6.051491 8.058624 2.302734 7.749852 7.363997 18 C 5.247978 7.370272 1.381593 6.857719 6.549628 19 C 8.214363 10.353481 6.488914 1.157220 9.063310 20 C 5.621272 7.855866 2.467294 5.384142 6.838767 21 C 6.523886 8.771654 3.729675 4.825820 7.696301 22 C 7.239477 9.484594 4.874559 3.504900 8.302583 23 C 7.161415 9.367074 5.086923 2.591465 8.131500 24 C 6.346285 8.511983 4.253889 3.506461 7.319856 25 C 5.523796 7.717463 2.875530 4.827910 6.632505 26 C 4.034146 4.378965 4.429816 11.345651 4.667236 27 C 4.409614 4.486986 5.192897 11.526335 4.793344 28 C 5.493231 5.065060 6.538877 12.842710 5.642426 29 C 6.183120 5.524629 7.208201 13.923978 6.315749 30 C 5.922236 5.433270 6.683941 13.784514 6.220284 31 C 4.914818 4.879223 5.358005 12.559784 5.444226 32 H 2.098004 2.150684 6.344570 9.601202 1.080948 33 H 3.229866 2.145189 6.157201 12.251864 3.146155 34 H 3.230469 5.010950 1.933016 8.156671 4.366468 35 H 5.091321 6.136736 3.316960 10.938491 6.148905 36 H 6.924985 8.953056 3.344976 7.700967 8.222075 37 H 6.892988 9.094306 4.065649 5.629524 8.090001 38 H 8.066829 10.291259 5.831114 3.485881 9.097313 39 H 6.604170 8.657357 4.894087 3.488859 7.457265 40 H 5.119107 7.208075 2.530718 5.641237 6.205965 41 H 4.201967 4.550521 4.945000 10.729447 4.595751 42 H 7.129297 6.249607 8.280945 14.926806 7.140234 43 H 6.715110 6.102979 7.438727 14.689728 6.986839 44 H 3.263703 3.958500 4.077580 10.951216 4.120688 45 H 2.520382 4.181391 2.755478 9.195423 3.746162 46 H 5.635918 6.957647 3.005713 9.656294 6.662366 47 H 6.638056 7.923507 3.472898 10.549299 7.743680 48 H 6.092823 6.951968 4.187349 11.338549 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386897 1.551824 0.000000 14 C 4.799426 2.545197 1.563355 0.000000 15 C 5.895170 3.919048 2.562067 1.535127 0.000000 16 C 5.460388 2.976451 2.526699 1.506845 2.481719 17 C 7.236353 4.808040 4.826091 3.916754 4.665896 18 C 6.680754 4.390952 4.277090 3.673236 4.351181 19 C 10.349756 8.951794 8.927769 8.921266 9.276839 20 C 7.383742 5.363024 5.287827 4.937676 5.488942 21 C 8.362321 6.396941 6.525175 6.143803 6.775065 22 C 9.233779 7.471598 7.589851 7.341025 7.892042 23 C 9.233194 7.660950 7.624624 7.539664 7.941813 24 C 8.356027 6.823482 6.599946 6.600224 6.884457 25 C 7.388621 5.631496 5.348147 5.240416 5.573923 26 C 3.311835 2.515273 1.525466 2.537206 2.998825 27 C 3.728523 3.582608 2.535950 3.621158 3.663565 28 C 4.389217 4.717837 3.805916 4.764106 4.653951 29 C 4.697242 5.075127 4.347947 5.118542 5.094461 30 C 4.367885 4.385602 3.844190 4.417132 4.637190 31 C 3.678096 3.103677 2.557356 3.122478 3.617062 32 H 3.130480 4.461634 5.222111 6.633792 7.634826 33 H 1.080397 2.862559 3.591036 4.876498 5.919313 34 H 4.378188 2.658178 1.930824 2.489940 3.086002 35 H 4.917043 2.740303 2.164064 1.091867 2.153751 36 H 8.159788 5.769116 5.885548 4.952576 5.662548 37 H 8.604662 6.548569 6.813277 6.306132 7.047891 38 H 10.066985 8.330098 8.549225 8.270343 8.869597 39 H 8.604160 7.280060 6.942009 7.076628 7.227378 40 H 6.845660 5.148763 4.635721 4.618391 4.802863 41 H 4.016041 3.827848 2.732284 3.865169 3.817034 42 H 5.527469 6.121991 5.430737 6.168616 6.057672 43 H 5.013209 5.061997 4.689608 5.088482 5.348194 44 H 2.725991 1.089814 2.184531 2.816707 4.228142 45 H 3.299216 1.089354 2.176918 2.735608 4.181213 46 H 6.069641 4.220290 2.781830 2.168653 1.091192 47 H 6.848163 4.712035 3.512142 2.171897 1.091935 48 H 5.883327 4.245125 2.833688 2.176182 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738140 6.606246 5.700506 0.000000 20 C 3.598171 2.533343 1.473666 4.226924 0.000000 21 C 4.717956 3.027594 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452131 2.418947 23 C 6.320350 5.196970 4.266270 1.434246 2.792679 24 C 5.541633 4.933514 3.763056 2.452704 2.418696 25 C 4.160094 3.753844 2.486976 3.718178 1.398108 26 C 3.869724 6.254607 5.764203 10.295906 6.771167 27 C 4.878296 7.245453 6.566111 10.540953 7.384110 28 C 6.127901 8.532495 7.914711 11.877409 8.761558 29 C 6.575929 8.988851 8.556219 12.919439 9.553526 30 C 5.869397 8.216843 7.963501 12.729695 9.095426 31 C 4.530375 6.859198 6.612003 11.484809 7.766188 32 H 6.772578 7.962768 7.060532 8.854817 7.138113 33 H 5.741493 7.651098 7.229805 11.268226 8.081979 34 H 2.451172 4.201306 3.186774 7.100562 3.790045 35 H 2.120158 4.265888 4.331646 9.799377 5.703163 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820896 2.742409 2.723920 4.581958 2.158009 38 H 6.859629 5.067069 4.644700 2.672084 3.401621 39 H 6.183638 5.870722 4.631880 2.673227 3.401334 40 H 3.782502 4.021682 2.686133 4.591149 2.147611 41 H 4.901219 7.149267 6.296228 9.786979 6.927991 42 H 7.639253 10.054215 9.631884 13.937849 10.623510 43 H 6.509479 8.771560 8.658742 13.616878 9.865585 44 H 3.391306 5.163522 5.013851 9.864977 6.126674 45 H 2.566229 3.952376 3.545700 8.111413 4.479842 46 H 2.769554 4.794066 4.199603 8.596594 5.102679 47 H 2.685486 4.465468 4.391190 9.443566 5.585753 48 H 3.436835 5.699224 5.407533 10.257530 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405812 1.398074 0.000000 24 C 2.783519 2.421090 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384527 0.000000 26 C 8.035581 9.075605 9.032091 7.931284 6.723567 27 C 8.708513 9.616688 9.375177 8.161159 7.077483 28 C 10.088641 10.998341 10.734670 9.499879 8.439005 29 C 10.842952 11.851626 11.714371 10.535075 9.393695 30 C 10.318480 11.425883 11.450523 10.366109 9.137294 31 C 8.964461 10.094444 10.178185 9.144772 7.885505 32 H 7.904299 8.342118 8.066702 7.310021 6.814872 33 H 9.087726 10.044250 10.101192 9.207070 8.159278 34 H 5.113556 6.003000 5.845742 4.732412 3.546441 35 H 6.797442 8.066003 8.394745 7.543183 6.170650 36 H 2.929036 4.246076 5.260285 5.270605 4.274728 37 H 1.083954 2.131939 3.383611 3.867257 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867280 3.402635 2.153633 1.083769 2.146055 40 H 3.390219 3.866914 3.388607 2.140990 1.082824 41 H 8.271316 9.065244 8.692100 7.425249 6.442464 42 H 11.919798 12.917806 12.752304 11.552656 10.432628 43 H 11.041171 12.200674 12.309049 11.271450 10.010167 44 H 7.081472 8.234113 8.545193 7.775734 6.546519 45 H 5.411425 6.506033 6.802069 6.089228 4.906338 46 H 6.455911 7.444838 7.324671 6.170937 4.939802 47 H 6.780479 7.938254 8.093245 7.130952 5.817658 48 H 7.837403 8.942077 8.944603 7.837225 6.554293 26 27 28 29 30 26 C 0.000000 27 C 1.392475 0.000000 28 C 2.402499 1.383746 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784447 2.377847 1.389072 0.000000 31 C 1.392662 2.374797 2.713964 2.389246 1.382095 32 H 5.638009 5.628010 6.451469 7.214048 7.222814 33 H 3.154610 3.663451 4.068348 4.068419 3.605801 34 H 3.200854 3.616628 4.999225 5.880401 5.636752 35 H 2.761196 4.036016 4.987786 5.044224 4.092295 36 H 7.308901 8.320947 9.602677 10.028796 9.212817 37 H 8.334143 9.147364 10.513034 11.153266 10.504701 38 H 10.051044 10.637765 12.021100 12.844298 12.372100 39 H 8.156025 8.202199 9.488757 10.616702 10.588971 40 H 5.909345 6.146825 7.486493 8.491034 8.327066 41 H 2.145403 1.081278 2.144225 3.400274 3.865605 42 H 3.905411 3.401078 2.143563 1.083108 2.163389 43 H 3.407051 3.867186 3.376009 2.163740 1.083355 44 H 2.735561 3.982134 4.913698 4.968203 4.034069 45 H 3.460707 4.489024 5.708186 6.127789 5.421318 46 H 3.319657 3.649659 4.729938 5.436241 5.220049 47 H 4.008904 4.725183 5.635938 5.959916 5.408477 48 H 2.672601 3.194829 3.928987 4.239611 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.482831 0.000000 33 H 3.112252 4.160468 0.000000 34 H 4.435466 4.996803 4.958518 0.000000 35 H 2.825993 7.126516 4.790425 3.490810 0.000000 36 H 7.857974 8.771497 8.579788 5.241511 5.210258 37 H 9.129054 8.365029 9.264320 5.641484 6.806737 38 H 11.025371 9.094197 10.880923 7.025249 8.932641 39 H 9.443104 7.357977 9.480478 5.016858 8.082111 40 H 7.133589 6.455966 7.577506 2.762973 5.631863 41 H 3.363282 5.287691 4.219978 3.180650 4.520108 42 H 3.383830 7.994829 4.832815 6.932984 6.050644 43 H 2.132291 8.009811 4.112008 6.554897 4.560610 44 H 2.795311 5.157572 2.687329 3.642206 2.566838 45 H 4.096933 4.596045 3.788574 2.556620 3.026876 46 H 4.243611 7.405489 6.247150 2.661315 3.059937 47 H 4.431360 8.590075 6.841765 3.892258 2.515894 48 H 3.072648 7.889558 5.747182 3.761492 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282199 4.950987 4.296781 0.000000 40 H 4.743705 4.291549 4.950567 2.471002 0.000000 41 H 8.225216 8.821476 10.108634 7.363608 5.465890 42 H 11.090126 12.235570 13.915630 11.593419 9.509786 43 H 9.718459 11.143425 13.114946 11.547296 9.242490 44 H 6.059210 7.091800 9.038680 8.290253 6.108898 45 H 4.860868 5.513464 7.322382 6.659427 4.598361 46 H 5.801908 6.886818 8.469250 6.397763 4.060321 47 H 5.352690 6.962107 8.866996 7.550256 5.159947 48 H 6.692472 8.111260 9.929699 8.104855 5.718847 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525154 0.000000 44 H 4.472564 5.967139 4.508149 0.000000 45 H 4.571873 7.185465 6.066512 1.770685 0.000000 46 H 3.490949 6.390444 6.053688 4.763550 4.408173 47 H 4.893985 6.873572 5.987127 4.914526 4.827108 48 H 3.557196 5.135109 4.549725 4.420179 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302374 0.0724397 0.0654546 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00560 -24.79789 -24.78352 -19.22217 -14.49795 Alpha occ. eigenvalues -- -14.43201 -14.43109 -14.41664 -14.39865 -10.35742 Alpha occ. eigenvalues -- -10.35305 -10.34984 -10.34780 -10.32798 -10.31939 Alpha occ. eigenvalues -- -10.31347 -10.31305 -10.31174 -10.30784 -10.30598 Alpha occ. eigenvalues -- -10.29976 -10.29489 -10.29275 -10.29154 -10.29074 Alpha occ. eigenvalues -- -10.28509 -10.28437 -10.28233 -10.28122 -10.27794 Alpha occ. eigenvalues -- -10.25906 -8.06806 -6.03293 -6.02901 -6.02614 Alpha occ. eigenvalues -- -1.31394 -1.30347 -1.16730 -1.12020 -1.07376 Alpha occ. eigenvalues -- -0.99845 -0.98866 -0.96786 -0.96643 -0.92852 Alpha occ. eigenvalues -- -0.91254 -0.90145 -0.88585 -0.86240 -0.85151 Alpha occ. eigenvalues -- -0.84016 -0.82365 -0.81616 -0.75526 -0.74122 Alpha occ. eigenvalues -- -0.72639 -0.71184 -0.70703 -0.70129 -0.68228 Alpha occ. eigenvalues -- -0.67062 -0.66843 -0.63877 -0.63745 -0.61899 Alpha occ. eigenvalues -- -0.61211 -0.60804 -0.59669 -0.59014 -0.57480 Alpha occ. eigenvalues -- -0.56267 -0.55527 -0.55154 -0.54334 -0.53729 Alpha occ. eigenvalues -- -0.53324 -0.53148 -0.52088 -0.51514 -0.51284 Alpha occ. eigenvalues -- -0.50750 -0.50443 -0.50095 -0.49468 -0.49332 Alpha occ. eigenvalues -- -0.48508 -0.47783 -0.47426 -0.46829 -0.45310 Alpha occ. eigenvalues -- -0.45219 -0.44656 -0.44531 -0.43890 -0.43460 Alpha occ. eigenvalues -- -0.42899 -0.42702 -0.42085 -0.41370 -0.40704 Alpha occ. eigenvalues -- -0.40187 -0.39647 -0.36453 -0.36243 -0.35130 Alpha occ. eigenvalues -- -0.34902 -0.34650 -0.34435 -0.32960 -0.32392 Alpha occ. eigenvalues -- -0.31946 -0.30026 -0.28758 Alpha virt. eigenvalues -- -0.02303 0.01077 0.02317 0.02991 0.04387 Alpha virt. eigenvalues -- 0.05693 0.06072 0.08483 0.08748 0.10939 Alpha virt. eigenvalues -- 0.12644 0.13345 0.14624 0.15084 0.15660 Alpha virt. eigenvalues -- 0.16374 0.17160 0.17878 0.18132 0.18767 Alpha virt. eigenvalues -- 0.19730 0.20105 0.20358 0.20705 0.21312 Alpha virt. eigenvalues -- 0.21548 0.22099 0.22475 0.22771 0.22986 Alpha virt. eigenvalues -- 0.23671 0.24186 0.24982 0.25421 0.26165 Alpha virt. eigenvalues -- 0.27363 0.27913 0.28286 0.28815 0.29968 Alpha virt. eigenvalues -- 0.30226 0.31234 0.31764 0.32393 0.33179 Alpha virt. eigenvalues -- 0.33955 0.34925 0.35582 0.36134 0.37057 Alpha virt. eigenvalues -- 0.37924 0.38213 0.39298 0.40093 0.41356 Alpha virt. eigenvalues -- 0.41984 0.43719 0.44483 0.45241 0.45944 Alpha virt. eigenvalues -- 0.48740 0.48888 0.49926 0.51782 0.52868 Alpha virt. eigenvalues -- 0.54013 0.54506 0.54887 0.55750 0.56400 Alpha virt. eigenvalues -- 0.56982 0.57802 0.58109 0.58270 0.59327 Alpha virt. eigenvalues -- 0.59387 0.59871 0.60312 0.61236 0.61518 Alpha virt. eigenvalues -- 0.61951 0.62291 0.62669 0.63399 0.63615 Alpha virt. eigenvalues -- 0.63846 0.64102 0.64352 0.64999 0.65224 Alpha virt. eigenvalues -- 0.65393 0.65674 0.66153 0.67343 0.67705 Alpha virt. eigenvalues -- 0.68650 0.69053 0.70110 0.70481 0.71061 Alpha virt. eigenvalues -- 0.71274 0.71827 0.72220 0.73364 0.73825 Alpha virt. eigenvalues -- 0.75391 0.75681 0.75762 0.76779 0.77740 Alpha virt. eigenvalues -- 0.78046 0.78941 0.79396 0.80605 0.82012 Alpha virt. eigenvalues -- 0.82234 0.82737 0.83540 0.83861 0.84147 Alpha virt. eigenvalues -- 0.84655 0.84981 0.85095 0.85611 0.86775 Alpha virt. eigenvalues -- 0.87146 0.87384 0.87586 0.88046 0.89029 Alpha virt. eigenvalues -- 0.89188 0.89344 0.90167 0.90623 0.91398 Alpha virt. eigenvalues -- 0.91886 0.92360 0.92886 0.93379 0.94047 Alpha virt. eigenvalues -- 0.94394 0.94562 0.95554 0.96058 0.97075 Alpha virt. eigenvalues -- 0.97906 0.97971 0.99210 0.99886 0.99962 Alpha virt. eigenvalues -- 1.01051 1.01978 1.02146 1.03504 1.04131 Alpha virt. eigenvalues -- 1.05838 1.06335 1.07347 1.07633 1.07915 Alpha virt. eigenvalues -- 1.08790 1.10546 1.12352 1.14637 1.15899 Alpha virt. eigenvalues -- 1.16180 1.16480 1.17064 1.17761 1.18709 Alpha virt. eigenvalues -- 1.19688 1.20915 1.22410 1.23081 1.23789 Alpha virt. eigenvalues -- 1.25144 1.26008 1.26629 1.26869 1.28329 Alpha virt. eigenvalues -- 1.28878 1.29502 1.30753 1.32861 1.33671 Alpha virt. eigenvalues -- 1.34182 1.34568 1.35443 1.36938 1.38074 Alpha virt. eigenvalues -- 1.39588 1.40196 1.40774 1.41653 1.42251 Alpha virt. eigenvalues -- 1.43037 1.43512 1.44147 1.44658 1.44895 Alpha virt. eigenvalues -- 1.45016 1.46010 1.46789 1.47052 1.48725 Alpha virt. eigenvalues -- 1.49420 1.49755 1.50300 1.51863 1.53175 Alpha virt. eigenvalues -- 1.53573 1.54794 1.55771 1.56991 1.57431 Alpha virt. eigenvalues -- 1.57778 1.58744 1.59149 1.60202 1.60840 Alpha virt. eigenvalues -- 1.61759 1.63640 1.65788 1.66522 1.69177 Alpha virt. eigenvalues -- 1.70240 1.72899 1.73077 1.74539 1.76050 Alpha virt. eigenvalues -- 1.76874 1.79837 1.81924 1.82094 1.82680 Alpha virt. eigenvalues -- 1.83433 1.84233 1.84678 1.85910 1.86663 Alpha virt. eigenvalues -- 1.87155 1.87544 1.88724 1.88882 1.89934 Alpha virt. eigenvalues -- 1.90115 1.91043 1.91922 1.92961 1.93652 Alpha virt. eigenvalues -- 1.93837 1.94742 1.95434 1.96643 1.97532 Alpha virt. eigenvalues -- 1.98571 1.99027 1.99986 2.00500 2.00604 Alpha virt. eigenvalues -- 2.00999 2.01184 2.01748 2.02282 2.03323 Alpha virt. eigenvalues -- 2.03670 2.03930 2.04282 2.04879 2.05529 Alpha virt. eigenvalues -- 2.07258 2.07870 2.09033 2.09944 2.12024 Alpha virt. eigenvalues -- 2.12291 2.13373 2.13839 2.14142 2.15079 Alpha virt. eigenvalues -- 2.16344 2.16785 2.17475 2.18238 2.18406 Alpha virt. eigenvalues -- 2.18742 2.20649 2.21446 2.22163 2.23349 Alpha virt. eigenvalues -- 2.23775 2.25381 2.28090 2.29162 2.29774 Alpha virt. eigenvalues -- 2.30257 2.31175 2.31750 2.33553 2.33900 Alpha virt. eigenvalues -- 2.34752 2.35283 2.35987 2.36459 2.37016 Alpha virt. eigenvalues -- 2.37593 2.38962 2.39531 2.39778 2.40638 Alpha virt. eigenvalues -- 2.41802 2.42141 2.43025 2.43391 2.44185 Alpha virt. eigenvalues -- 2.46305 2.46638 2.47393 2.47520 2.48298 Alpha virt. eigenvalues -- 2.48322 2.50499 2.51259 2.51949 2.52931 Alpha virt. eigenvalues -- 2.54342 2.55597 2.56005 2.56477 2.57178 Alpha virt. eigenvalues -- 2.57937 2.58325 2.59000 2.60155 2.60955 Alpha virt. eigenvalues -- 2.62683 2.64226 2.64641 2.65156 2.66039 Alpha virt. eigenvalues -- 2.66256 2.67228 2.68885 2.69327 2.70282 Alpha virt. eigenvalues -- 2.70882 2.71840 2.72311 2.73106 2.73358 Alpha virt. eigenvalues -- 2.73873 2.75629 2.75816 2.77556 2.77877 Alpha virt. eigenvalues -- 2.78919 2.80319 2.81604 2.82311 2.82972 Alpha virt. eigenvalues -- 2.84831 2.85036 2.87133 2.88641 2.89193 Alpha virt. eigenvalues -- 2.90359 2.91095 2.91820 2.93504 2.95501 Alpha virt. eigenvalues -- 2.96944 2.98310 2.98878 3.00564 3.01466 Alpha virt. eigenvalues -- 3.03417 3.04248 3.09142 3.10915 3.12819 Alpha virt. eigenvalues -- 3.13088 3.13791 3.15021 3.15634 3.19930 Alpha virt. eigenvalues -- 3.21170 3.24746 3.25285 3.26647 3.28719 Alpha virt. eigenvalues -- 3.30087 3.32049 3.33415 3.36390 3.40282 Alpha virt. eigenvalues -- 3.43156 3.43957 3.45625 3.46964 3.52935 Alpha virt. eigenvalues -- 3.54029 3.55081 3.55741 3.56583 3.58545 Alpha virt. eigenvalues -- 3.59349 3.64320 3.65647 3.83394 3.86869 Alpha virt. eigenvalues -- 3.91201 4.01443 4.09481 4.11457 4.12013 Alpha virt. eigenvalues -- 4.15567 4.16750 4.18688 4.20747 4.20930 Alpha virt. eigenvalues -- 4.24388 4.28255 4.30600 4.32258 4.36516 Alpha virt. eigenvalues -- 4.39544 4.44180 4.45976 4.48522 4.49810 Alpha virt. eigenvalues -- 4.51165 4.53191 4.58477 4.69606 4.70413 Alpha virt. eigenvalues -- 4.74049 4.81568 4.92249 4.97453 5.35604 Alpha virt. eigenvalues -- 5.81770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.316949 -0.000069 0.000000 -0.000403 -0.000010 -0.000002 2 F -0.000069 9.093052 0.000000 0.000020 -0.000051 -0.000001 3 F 0.000000 0.000000 9.082650 0.000000 -0.000000 -0.000000 4 O -0.000403 0.000020 0.000000 8.230745 -0.002754 0.003159 5 N -0.000010 -0.000051 -0.000000 -0.002754 6.657818 0.301001 6 N -0.000002 -0.000001 -0.000000 0.003159 0.301001 6.752155 7 N -0.000000 -0.000000 0.000000 -0.000040 -0.077455 -0.068985 8 N -0.084776 -0.000000 0.000000 -0.019692 0.000009 -0.000040 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000321 -0.117264 0.490843 11 C 0.000000 -0.000023 -0.000001 0.000523 0.396720 -0.104852 12 C 0.001346 -0.007507 0.000000 -0.058558 0.255768 -0.049647 13 C 0.001272 0.002512 -0.000030 0.236086 -0.050372 -0.002260 14 C -0.053437 -0.008237 0.000000 -0.043611 0.003637 0.000011 15 C 0.000111 -0.000125 -0.000000 -0.006075 -0.000087 0.000000 16 C 0.323388 0.000297 -0.000000 -0.009930 0.000086 -0.000041 17 C 0.309931 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.073244 0.000000 0.000000 0.000428 -0.000000 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004190 0.000000 0.000000 0.000093 -0.000000 -0.000003 21 C 0.000253 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000016 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000043 -0.000000 -0.000000 -0.000113 0.000000 0.000003 26 C -0.000197 -0.063848 0.003570 -0.050762 -0.003571 -0.000074 27 C 0.000003 0.002803 -0.040255 -0.006983 0.000829 0.000032 28 C 0.000000 -0.000056 0.297818 0.000871 -0.000015 0.000002 29 C 0.000000 0.002798 -0.045229 -0.000004 0.000014 0.000000 30 C -0.000001 -0.044302 0.003279 -0.000061 -0.000002 0.000001 31 C -0.000026 0.288922 0.000112 0.003067 -0.001173 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005334 -0.048096 33 H 0.000000 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0.015501 0.000146 -0.000005 -0.000002 0.000049 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003371 -0.002362 0.011629 0.000171 0.000024 5 N 0.000000 -0.032507 -0.032734 -0.000001 0.000001 0.000000 6 N 0.000000 0.002976 0.004720 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000114 -0.000219 0.000000 0.000000 -0.000000 8 N 0.000000 0.000194 0.002832 0.004187 -0.000327 0.000132 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000219 0.000089 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001021 0.004144 -0.000000 -0.000000 0.000000 12 C 0.000006 0.364533 0.375226 0.000431 -0.000072 0.000057 13 C -0.000128 -0.030011 -0.032698 -0.006789 0.004442 -0.008925 14 C -0.000000 0.000856 -0.010096 -0.034071 -0.029844 -0.028879 15 C 0.000001 -0.000117 0.000049 0.386724 0.383695 0.383685 16 C -0.000000 0.000200 0.006086 -0.008445 -0.003502 0.005376 17 C 0.000000 0.000000 -0.000092 -0.000009 -0.000112 0.000002 18 C -0.000000 -0.000010 0.000571 0.000036 -0.000025 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000030 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006124 -0.009669 0.005423 -0.001949 0.000058 0.007971 27 C 0.000231 -0.000183 -0.000086 0.000493 0.000016 0.000186 28 C 0.003109 0.000010 0.000001 0.000000 0.000001 -0.000094 29 C -0.030536 -0.000015 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.364511 0.000235 -0.000001 0.000004 -0.000000 -0.000038 31 C -0.028820 0.000472 0.000119 0.000059 0.000078 0.001470 32 H 0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000985 -0.000090 -0.000000 0.000000 0.000000 34 H -0.000000 0.000033 0.002528 0.000041 -0.000047 -0.000034 35 H 0.000002 0.000956 0.000126 0.004922 -0.003214 -0.003416 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000016 0.000070 0.000003 0.000003 42 H -0.005446 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.555202 0.000002 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000002 0.555178 -0.021451 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.021451 0.546554 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.566955 -0.027566 -0.025878 47 H -0.000000 -0.000001 -0.000003 -0.027566 0.579483 -0.026869 48 H -0.000000 -0.000006 -0.000003 -0.025878 -0.026869 0.570090 Mulliken charges: 1 1 S 0.282749 2 F -0.298681 3 F -0.299654 4 O -0.595303 5 N -0.258877 6 N -0.286744 7 N -0.494041 8 N -0.512172 9 N -0.489576 10 C 0.198934 11 C 0.272063 12 C -0.070682 13 C 0.268288 14 C -0.125862 15 C -0.308632 16 C 0.089333 17 C -0.344606 18 C 0.257848 19 C 0.231920 20 C 0.096892 21 C -0.133257 22 C -0.092239 23 C 0.081540 24 C -0.088470 25 C -0.123545 26 C -0.011650 27 C -0.160440 28 C 0.345656 29 C -0.146250 30 C -0.138563 31 C 0.303002 32 H 0.129826 33 H 0.154037 34 H 0.339934 35 H 0.133387 36 H 0.172301 37 H 0.122956 38 H 0.137588 39 H 0.137891 40 H 0.132582 41 H 0.144068 42 H 0.134012 43 H 0.135776 44 H 0.149509 45 H 0.152126 46 H 0.129017 47 H 0.120653 48 H 0.125356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.282749 2 F -0.298681 3 F -0.299654 4 O -0.255370 5 N -0.258877 6 N -0.286744 7 N -0.494041 8 N -0.512172 9 N -0.489576 10 C 0.328760 11 C 0.426100 12 C 0.230952 13 C 0.268288 14 C 0.007525 15 C 0.066394 16 C 0.089333 17 C -0.172305 18 C 0.257848 19 C 0.231920 20 C 0.096892 21 C -0.010301 22 C 0.045349 23 C 0.081540 24 C 0.049421 25 C 0.009037 26 C -0.011650 27 C -0.016372 28 C 0.345656 29 C -0.012237 30 C -0.002787 31 C 0.303002 Electronic spatial extent (au): = 99902.4911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6532 Y= 0.5059 Z= -2.8525 Tot= 11.0401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.5048 YY= -195.3063 ZZ= -226.7406 XY= -87.1842 XZ= -80.7175 YZ= -7.0441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6791 YY= 11.8776 ZZ= -19.5567 XY= -87.1842 XZ= -80.7175 YZ= -7.0441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.4268 YYY= -5056.8473 ZZZ= -3812.7659 XYY= -910.4877 XXY= -1666.7703 XXZ= -1197.9587 XZZ= -909.1213 YZZ= -1542.9102 YYZ= -1199.2574 XYZ= -503.0569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4065.3005 YYYY= -92588.0124 ZZZZ= -57661.2143 XXXY= -2108.6782 XXXZ= -2703.7207 YYYX= -10764.0581 YYYZ= -26956.1289 ZZZX= -11447.6326 ZZZY= -23639.9274 XXYY= -16016.2669 XXZZ= -10706.2144 YYZZ= -21543.9414 XXYZ= -8387.0812 YYXZ= -4509.8017 ZZXY= -4903.4079 N-N= 3.121477990208D+03 E-N=-1.044337009303D+04 KE= 1.781599728625D+03 THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Feb 12 05:15:12 2024. Job cpu time: 2 days 10 hours 27 minutes 4.3 seconds. Elapsed time: 0 days 14 hours 38 minutes 4.0 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1